vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex executed on tekla2IFC date 2019.11.04 21:14:40 running on 24 total cores distrk: each k-point on 24 cores, 1 groups distr: one band on NCORES_PER_BAND= 1 cores, 24 groups -------------------------------------------------------------------------------------------------------- INCAR: POTCAR: PAW_PBE Au 06Sep2000 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | For optimal performance we recommend to set | | NCORE= 4 - approx SQRT( number of cores) | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default, NCORE=1 might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Do your own testing !!!! | | Unfortunately you need to use the default for GW and RPA calculations. | | (for HF NCORE is supported but not extensively tested yet) | | | ----------------------------------------------------------------------------- POTCAR: PAW_PBE Au 06Sep2000 VRHFIN =Au: s1d10 LEXCH = PE EATOM = 926.0567 eV, 68.0632 Ry TITEL = PAW_PBE Au 06Sep2000 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 2.330 partial core radius POMASS = 196.966; ZVAL = 11.000 mass and valenz RCORE = 2.500 outmost cutoff radius RWIGS = 2.840; RWIGS = 1.503 wigner-seitz radius (au A) ENMAX = 229.948; ENMIN = 172.461 eV RCLOC = 1.964 cutoff for local pot LCOR = T correct aug charges LPAW = T paw PP EAUG = 356.670 DEXC = -.025 RMAX = 3.041 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 2.598 radius for radial grids QCUT = -4.111; QGAM = 8.222 optimization parameters Description l E TYP RCUT TYP RCUT 2 .000 23 2.500 2 .000 23 2.500 0 .000 23 2.500 0 .000 23 2.500 1 -.200 23 2.500 1 .000 23 2.500 3 .000 7 .000 local pseudopotential read in partial core-charges read in atomic valenz-charges read in non local Contribution for L= 2 read in real space projection operators read in non local Contribution for L= 2 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= 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 = 6 number of lm-projection operators is LMMAX = 18 PAW_PBE Au 06Sep2000 : energy of atom 1 EATOM= -926.0567 kinetic energy error for atom= 0.0062 (will be added to EATOM!!) POSCAR: Au_mp-81_conventional_standard\(1\0\0) positions in cartesian coordinates 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 VTST: version 3.1, (03/28/14) CHAIN: initializing optimizer OPT: Using VASP QUASI-newton optimizer CHAIN: Read ICHAIN 0 POSCAR: Au_mp-81_conventional_standard\(1\0\0) positions in cartesian coordinates No initial velocities read in -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.000 0.000 0.000- 3 2.95 3 2.95 3 2.95 3 2.95 2 0.000 0.000 0.218- 3 2.95 3 2.95 3 2.95 3 2.95 3 0.500 0.500 0.109- 1 2.95 2 2.95 1 2.95 2 2.95 1 2.95 2 2.95 1 2.95 2 2.95 LATTYP: Found a simple tetragonal cell. ALAT = 2.9495000000 C/A-ratio = 6.4998474318 Lattice vectors: A1 = ( 2.9495000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 2.9495000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 19.1713000000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 16 space group operations (whereof 8 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_4v. The point group associated with its full space group is D_4h. 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 tetragonal supercell. Subroutine GETGRP returns: Found 16 space group operations (whereof 8 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_4v. The point group associated with its full space group is D_4h. Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 8 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained configuration has the point symmetry C_4v. Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 8 space group operations (whereof 8 operations were pure point group operations) out of a pool of 16 trial point group operations. The magnetic configuration has the point symmetry C_4v. Subroutine INISYM returns: Found 8 space group operations (whereof 8 operations are pure point group operations), and found 1 'primitive' translations KPOINTS: pymatgen v1.1 with grid density = 875 / Automatic generation of k-mesh. Space group operators: irot det(A) alpha n_x n_y n_z tau_x tau_y tau_z 1 1.000000 0.000001 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 1.000000 90.000000 0.000000 0.000000 -1.000000 0.000000 0.000000 0.000000 3 1.000000 179.999999 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 4 1.000000 90.000000 0.000000 0.000000 1.000000 0.000000 0.000000 0.000000 5 -1.000000 180.000000 0.000000 1.000000 0.000000 0.000000 0.000000 0.000000 6 -1.000000 180.000000 0.707107 0.707107 0.000000 0.000000 0.000000 0.000000 7 -1.000000 180.000000 1.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 -1.000000 180.000000 0.707107 -0.707107 0.000000 0.000000 0.000000 0.000000 Subroutine IBZKPT returns following result: =========================================== Found 6 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.083333 0.083333 0.000000 4.000000 0.250000 0.083333 0.000000 8.000000 0.416667 0.083333 0.000000 8.000000 0.250000 0.250000 0.000000 4.000000 0.416667 0.250000 0.000000 8.000000 0.416667 0.416667 0.000000 4.000000 Following cartesian coordinates: Coordinates Weight 0.028253 0.028253 0.000000 4.000000 0.084760 0.028253 0.000000 8.000000 0.141267 0.028253 0.000000 8.000000 0.084760 0.084760 0.000000 4.000000 0.141267 0.084760 0.000000 8.000000 0.141267 0.141267 0.000000 4.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 6 k-points in BZ NKDIM = 6 number of bands NBANDS= 24 number of dos NEDOS = 301 number of ions NIONS = 3 non local maximal LDIM = 6 non local SUM 2l+1 LMDIM = 18 total plane-waves NPLWV = 18816 max r-space proj IRMAX = 1 max aug-charges IRDMAX= 7098 dimension x,y,z NGX = 14 NGY = 14 NGZ = 96 dimension x,y,z NGXF= 28 NGYF= 28 NGZF= 192 support grid NGXF= 28 NGYF= 28 NGZF= 192 ions per type = 3 NGX,Y,Z is equivalent to a cutoff of 7.89, 7.89, 8.32 a.u. NGXF,Y,Z is equivalent to a cutoff of 15.78, 15.78, 16.65 a.u. SYSTEM = Au100 POSCAR = Au_mp-81_conventional_standard\(1\0\0) Startparameter for this run: NWRITE = 2 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 = 2 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 METAGGA= F non-selfconsistent MetaGGA calc. Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 4.81 4.81 31.26*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 356.7 eV augmentation charge cutoff NELM = 60; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-03 stopping-criterion for ELM LREAL = F 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= 0 Vosko Wilk Nusair interpolation ROPT = 0.00000 Ionic relaxation EDIFFG = -.3E-01 stopping-criterion for IOM NSW = 300 number of steps for IOM NBLOCK = 1; KBLOCK = 300 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 = 11 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 = 0.1500 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 =****** mass= -0.199E-27a.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 = 196.97 Ionic Valenz ZVAL = 11.00 Atomic Wigner-Seitz radii RWIGS = -1.00 virtual crystal weights VCA = 1.00 NELECT = 33.0000 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 = 0; SIGMA = 0.10 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 68 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 = 0.0010 energy-eigenvalue tresh-hold EBREAK = 0.10E-05 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.59 375.17 Fermi-wavevector in a.u.,A,eV,Ry = 0.953960 1.802722 12.381833 0.910039 Thomas-Fermi vector in A = 2.082663 Write flags LWAVE = T write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = T write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 11 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = T correct potential (dipole corrections) IDIPOL = 3 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= 0 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 -------------------------------------------------------------------------------------------------------- quasi-Newton-method for relaxation of ions using selective dynamics as specified on POSCAR WARNING: If single coordinates had been selected the selection of coordinates is made according to the corresponding d i r e c t coordinates! Don't support selection of single cartesian coordinates -- sorry ... ! charge density and potential will be updated during run spin polarized calculation RMM-DIIS sequential band-by-band and variant of blocked Davidson during initial phase perform sub-space diagonalisation before 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 7 reciprocal 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) Gauss-broadening in eV SIGMA = 0.10 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 166.78 direct lattice vectors reciprocal lattice vectors 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 19.171300000 0.000000000 0.000000000 0.052161304 length of vectors 2.949500000 2.949500000 19.171300000 0.339040515 0.339040515 0.052161304 k-points in units of 2pi/SCALE and weight: pymatgen v1.1 with grid density = 875 / 0.02825338 0.02825338 0.00000000 0.111 0.08476013 0.02825338 0.00000000 0.222 0.14126688 0.02825338 0.00000000 0.222 0.08476013 0.08476013 0.00000000 0.111 0.14126688 0.08476013 0.00000000 0.222 0.14126688 0.14126688 0.00000000 0.111 k-points in reciprocal lattice and weights: pymatgen v1.1 with grid density = 875 / 0.08333333 0.08333333 0.00000000 0.111 0.25000000 0.08333333 0.00000000 0.222 0.41666667 0.08333333 0.00000000 0.222 0.25000000 0.25000000 0.00000000 0.111 0.41666667 0.25000000 0.00000000 0.222 0.41666667 0.41666667 0.00000000 0.111 position of ions in fractional coordinates (direct lattice) 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.21758000 0.50000000 0.50000000 0.10879000 position of ions in cartesian coordinates (Angst): 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 4.17129145 1.47475000 1.47475000 2.08564573 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0833 0.0833 0.0000 plane waves: 3013 k-point 2 : 0.2500 0.0833 0.0000 plane waves: 3026 k-point 3 : 0.4167 0.0833 0.0000 plane waves: 3039 k-point 4 : 0.2500 0.2500 0.0000 plane waves: 3015 k-point 5 : 0.4167 0.2500 0.0000 plane waves: 3034 k-point 6 : 0.4167 0.4167 0.0000 plane waves: 3036 maximum and minimum number of plane-waves per node : 3039 3013 maximum number of plane-waves: 3039 maximum index in each direction: IXMAX= 4 IYMAX= 4 IZMAX= 31 IXMIN= -5 IYMIN= -5 IZMIN= -31 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 36170. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 2779. kBytes fftplans : 408. kBytes grid : 2291. kBytes one-center: 93. kBytes wavefun : 599. kBytes INWAV: cpu time 0.0000: real time 0.0000 Broyden mixing: mesh for mixing (old mesh) NGX = 9 NGY = 9 NGZ = 63 (NGX = 28 NGY = 28 NGZ =192) gives a total of 5103 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 33.0000000 magnetization 1.8000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for augmentation-charges 822 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.322 Maximum number of real-space cells 5x 5x 1 Maximum number of reciprocal cells 2x 2x 8 FEWALD: cpu time 0.0040: real time 0.0025 --------------------------------------- Iteration 1( 1) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0230 SETDIJ: cpu time 0.0000: real time 0.0062 EDDAV: cpu time 0.1120: real time 0.2335 DOS: cpu time 0.0040: real time 0.0067 -------------------------------------------- LOOP: cpu time 0.1280: real time 0.2694 eigenvalue-minimisations : 576 total energy-change (2. order) : 0.1942041E+03 (-0.1269694E+04) number of electron 33.0000000 magnetization 1.8000000 augmentation part 33.0000000 magnetization 1.8000000 DIPCOR: dipole corrections for dipol direction 3 min pos 110, dipolmoment 0.000000 0.000000 -0.000011 electrons x Angstroem Tr[quadrupol] -53.321798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000316 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06287158 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8654.61809736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.39385802 PAW double counting = 2242.45632162 -2172.31011075 entropy T*S EENTRO = -0.01905609 eigenvalues EBANDS = 51.14885644 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 194.20412531 eV energy without entropy = 194.22318140 energy(sigma->0) = 194.21365335 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 2) --------------------------------------- EDDAV: cpu time 0.1280: real time 0.2577 DOS: cpu time 0.0000: real time 0.0049 -------------------------------------------- LOOP: cpu time 0.1280: real time 0.2626 eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1988850E+03 (-0.1980616E+03) number of electron 33.0000000 magnetization 1.8000000 augmentation part 33.0000000 magnetization 1.8000000 DIPCOR: dipole corrections for dipol direction 3 min pos 110, dipolmoment 0.000000 0.000000 -0.000011 electrons x Angstroem Tr[quadrupol] -53.321798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000316 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06287158 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8654.61809736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.39385802 PAW double counting = 2242.45632162 -2172.31011075 entropy T*S EENTRO = -0.01388433 eigenvalues EBANDS = -147.74133628 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -4.68089565 eV energy without entropy = -4.66701132 energy(sigma->0) = -4.67395349 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 3) --------------------------------------- EDDAV: cpu time 0.1400: real time 0.2716 DOS: cpu time 0.0000: real time 0.0064 -------------------------------------------- LOOP: cpu time 0.1400: real time 0.2780 eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4604360E+01 (-0.4599315E+01) number of electron 33.0000000 magnetization 1.8000000 augmentation part 33.0000000 magnetization 1.8000000 DIPCOR: dipole corrections for dipol direction 3 min pos 110, dipolmoment 0.000000 0.000000 -0.000011 electrons x Angstroem Tr[quadrupol] -53.321798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000316 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06287158 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8654.61809736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.39385802 PAW double counting = 2242.45632162 -2172.31011075 entropy T*S EENTRO = -0.01102999 eigenvalues EBANDS = -152.34855102 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.28525606 eV energy without entropy = -9.27422607 energy(sigma->0) = -9.27974106 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 4) --------------------------------------- EDDAV: cpu time 0.1600: real time 0.3137 DOS: cpu time 0.0000: real time 0.0052 -------------------------------------------- LOOP: cpu time 0.1600: real time 0.3189 eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1284589E-01 (-0.1284588E-01) number of electron 33.0000000 magnetization 1.8000000 augmentation part 33.0000000 magnetization 1.8000000 DIPCOR: dipole corrections for dipol direction 3 min pos 110, dipolmoment 0.000000 0.000000 -0.000011 electrons x Angstroem Tr[quadrupol] -53.321798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000316 eV (added to PSCEN) Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06287158 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8654.61809736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.39385802 PAW double counting = 2242.45632162 -2172.31011075 entropy T*S EENTRO = -0.01102618 eigenvalues EBANDS = -152.36140072 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.29810195 eV energy without entropy = -9.28707576 energy(sigma->0) = -9.29258885 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 5) --------------------------------------- EDDAV: cpu time 0.1600: real time 0.3039 DOS: cpu time 0.0000: real time 0.0066 CHARGE: cpu time 0.0080: real time 0.0132 MIXING: cpu time 0.0040: real time 0.0030 -------------------------------------------- LOOP: cpu time 0.1720: real time 0.3267 eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1798183E-04 (-0.1798194E-04) number of electron 33.0000031 magnetization 1.5709522 augmentation part 11.7064941 magnetization 1.3156024 DIPCOR: dipole corrections for dipol direction 3 min pos 110, dipolmoment 0.000000 0.000000 -0.000011 electrons x Angstroem Tr[quadrupol] -53.321798 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000316 eV (added to PSCEN) Broyden mixing: rms(total) = 0.56585E+00 rms(broyden)= 0.56582E+00 rms(prec ) = 0.61162E+00 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06287158 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8654.61809736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 44.39385802 PAW double counting = 2242.45632162 -2172.31011075 entropy T*S EENTRO = -0.01102617 eigenvalues EBANDS = -152.36141872 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -9.29811993 eV energy without entropy = -9.28709376 energy(sigma->0) = -9.29260684 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 6) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0193 SETDIJ: cpu time 0.0000: real time 0.0057 EDDIAG: cpu time 0.0840: real time 0.1854 RMM-DIIS: cpu time 0.0480: real time 0.0787 ORTHCH: cpu time 0.0040: real time 0.0181 DOS: cpu time 0.0040: real time 0.0053 CHARGE: cpu time 0.0080: real time 0.0141 MIXING: cpu time 0.0000: real time 0.0037 -------------------------------------------- LOOP: cpu time 0.1600: real time 0.3304 eigenvalue-minimisations : 578 total energy-change (2. order) : 0.8465488E+00 (-0.2041747E+00) number of electron 33.0000032 magnetization 1.3647057 augmentation part 12.1304302 magnetization 0.9330299 DIPCOR: dipole corrections for dipol direction 3 min pos 119, dipolmoment 0.000000 0.000000 0.000513 electrons x Angstroem Tr[quadrupol] -53.222563 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002041 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19800E+00 rms(broyden)= 0.19798E+00 rms(prec ) = 0.20710E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9720 0.9720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06459669 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8629.55427754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.63055535 PAW double counting = 2214.11469102 -2146.83941069 entropy T*S EENTRO = -0.00007308 eigenvalues EBANDS = -172.95713470 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.45157109 eV energy without entropy = -8.45149801 energy(sigma->0) = -8.45153455 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 7) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0166 SETDIJ: cpu time 0.0000: real time 0.0056 EDDIAG: cpu time 0.0800: real time 0.1776 RMM-DIIS: cpu time 0.0480: real time 0.0754 ORTHCH: cpu time 0.0080: real time 0.0179 DOS: cpu time 0.0000: real time 0.0121 CHARGE: cpu time 0.0080: real time 0.0145 MIXING: cpu time 0.0040: real time 0.0038 -------------------------------------------- LOOP: cpu time 0.1600: real time 0.3236 eigenvalue-minimisations : 577 total energy-change (2. order) : 0.2789904E+00 (-0.2177234E-01) number of electron 33.0000032 magnetization 1.1274278 augmentation part 12.1825192 magnetization 0.6965263 DIPCOR: dipole corrections for dipol direction 3 min pos 118, dipolmoment 0.000000 0.000000 -0.000352 electrons x Angstroem Tr[quadrupol] -53.307293 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.000141 eV (added to PSCEN) Broyden mixing: rms(total) = 0.14532E+00 rms(broyden)= 0.14532E+00 rms(prec ) = 0.14727E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0679 0.8467 1.2891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06241440 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8628.34179750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.65146844 PAW double counting = 2219.62130872 -2153.73192806 entropy T*S EENTRO = -0.00003876 eigenvalues EBANDS = -172.52348978 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.17258069 eV energy without entropy = -8.17254194 energy(sigma->0) = -8.17256131 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 8) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0169 SETDIJ: cpu time 0.0000: real time 0.0058 EDDIAG: cpu time 0.0840: real time 0.1804 RMM-DIIS: cpu time 0.0520: real time 0.0811 ORTHCH: cpu time 0.0040: real time 0.0174 DOS: cpu time 0.0000: real time 0.0054 CHARGE: cpu time 0.0080: real time 0.0145 MIXING: cpu time 0.0040: real time 0.0042 -------------------------------------------- LOOP: cpu time 0.1640: real time 0.3256 eigenvalue-minimisations : 579 total energy-change (2. order) : 0.3177368E-01 (-0.3813536E-02) number of electron 33.0000032 magnetization 0.7784026 augmentation part 12.1842666 magnetization 0.3617106 DIPCOR: dipole corrections for dipol direction 3 min pos 113, dipolmoment 0.000000 0.000000 0.002119 electrons x Angstroem Tr[quadrupol] -53.366623 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.037030 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10664E+00 rms(broyden)= 0.10664E+00 rms(prec ) = 0.10726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5072 2.7634 1.0790 0.6791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.02552276 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8629.01622087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.60841985 PAW double counting = 2228.90199068 -2164.05159250 entropy T*S EENTRO = -0.00004865 eigenvalues EBANDS = -170.69836015 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.14080701 eV energy without entropy = -8.14075836 energy(sigma->0) = -8.14078268 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 9) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0162 SETDIJ: cpu time 0.0000: real time 0.0058 EDDIAG: cpu time 0.0760: real time 0.1743 RMM-DIIS: cpu time 0.0520: real time 0.0843 ORTHCH: cpu time 0.0080: real time 0.0173 DOS: cpu time 0.0000: real time 0.0041 CHARGE: cpu time 0.0080: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0046 -------------------------------------------- LOOP: cpu time 0.1560: real time 0.3207 eigenvalue-minimisations : 580 total energy-change (2. order) :-0.8100837E-01 (-0.2118228E-02) number of electron 33.0000032 magnetization 0.5844182 augmentation part 12.1759754 magnetization 0.1912055 DIPCOR: dipole corrections for dipol direction 3 min pos 120, dipolmoment 0.000000 0.000000 -0.003675 electrons x Angstroem Tr[quadrupol] -53.440803 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000007 eV added-field ion interaction -0.027755 eV (added to PSCEN) Broyden mixing: rms(total) = 0.60564E-01 rms(broyden)= 0.60564E-01 rms(prec ) = 0.61614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 3.3340 1.1516 0.9789 0.6739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.03479378 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8630.37160515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.50221287 PAW double counting = 2239.25151756 -2175.42557939 entropy T*S EENTRO = -0.00048333 eigenvalues EBANDS = -168.30215357 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.22181538 eV energy without entropy = -8.22133205 energy(sigma->0) = -8.22157372 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 10) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0168 SETDIJ: cpu time 0.0040: real time 0.0056 EDDIAG: cpu time 0.0800: real time 0.1756 RMM-DIIS: cpu time 0.0440: real time 0.0754 ORTHCH: cpu time 0.0080: real time 0.0182 DOS: cpu time 0.0000: real time 0.0066 CHARGE: cpu time 0.0080: real time 0.0141 MIXING: cpu time 0.0040: real time 0.0044 -------------------------------------------- LOOP: cpu time 0.1600: real time 0.3166 eigenvalue-minimisations : 577 total energy-change (2. order) :-0.2300945E+00 (-0.7273896E-02) number of electron 33.0000032 magnetization 0.4409014 augmentation part 12.1765554 magnetization 0.0861855 DIPCOR: dipole corrections for dipol direction 3 min pos 115, dipolmoment 0.000000 0.000000 0.006512 electrons x Angstroem Tr[quadrupol] -53.460701 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000023 eV added-field ion interaction -0.067227 eV (added to PSCEN) Broyden mixing: rms(total) = 0.40128E-01 rms(broyden)= 0.40127E-01 rms(prec ) = 0.44517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7881 4.4291 1.9733 1.0370 0.8691 0.6320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 100.99530524 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8630.60720454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.31882018 PAW double counting = 2239.34347661 -2175.56508691 entropy T*S EENTRO = -0.00230316 eigenvalues EBANDS = -168.02439915 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.45190987 eV energy without entropy = -8.44960671 energy(sigma->0) = -8.45075829 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 11) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0236 SETDIJ: cpu time 0.0000: real time 0.0057 EDDIAG: cpu time 0.0840: real time 0.1791 RMM-DIIS: cpu time 0.0480: real time 0.0770 ORTHCH: cpu time 0.0040: real time 0.0181 DOS: cpu time 0.0000: real time 0.0069 CHARGE: cpu time 0.0120: real time 0.0147 MIXING: cpu time 0.0000: real time 0.0046 -------------------------------------------- LOOP: cpu time 0.1600: real time 0.3298 eigenvalue-minimisations : 577 total energy-change (2. order) :-0.1965542E+00 (-0.8147929E-02) number of electron 33.0000032 magnetization 0.3411369 augmentation part 12.1771893 magnetization 0.0682315 DIPCOR: dipole corrections for dipol direction 3 min pos 119, dipolmoment 0.000000 0.000000 -0.003944 electrons x Angstroem Tr[quadrupol] -53.460291 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000008 eV added-field ion interaction -0.015684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.27138E-01 rms(broyden)= 0.27138E-01 rms(prec ) = 0.31142E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8364 5.6118 2.2918 1.0889 0.7966 0.6263 0.6028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.04686326 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8630.32324784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.17024244 PAW double counting = 2236.87829029 -2172.90692061 entropy T*S EENTRO = -0.00826592 eigenvalues EBANDS = -168.59490753 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.64846406 eV energy without entropy = -8.64019814 energy(sigma->0) = -8.64433110 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 12) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0172 SETDIJ: cpu time 0.0000: real time 0.0058 EDDIAG: cpu time 0.0840: real time 0.1757 RMM-DIIS: cpu time 0.0480: real time 0.0809 ORTHCH: cpu time 0.0040: real time 0.0180 DOS: cpu time 0.0040: real time 0.0067 CHARGE: cpu time 0.0080: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0048 -------------------------------------------- LOOP: cpu time 0.1600: real time 0.3233 eigenvalue-minimisations : 578 total energy-change (2. order) :-0.9990131E-01 (-0.3005958E-02) number of electron 33.0000032 magnetization 0.2811916 augmentation part 12.1772584 magnetization 0.0963781 DIPCOR: dipole corrections for dipol direction 3 min pos 119, dipolmoment 0.000000 0.000000 0.000661 electrons x Angstroem Tr[quadrupol] -53.448287 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.002629 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22532E-01 rms(broyden)= 0.22531E-01 rms(prec ) = 0.25035E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7687 6.2763 2.3424 1.0946 0.7348 0.7348 0.6593 0.5387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06518439 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8629.75753637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.09264705 PAW double counting = 2234.80800102 -2170.69332484 entropy T*S EENTRO = -0.01112826 eigenvalues EBANDS = -169.34169022 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.74836537 eV energy without entropy = -8.73723711 energy(sigma->0) = -8.74280124 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 13) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0165 SETDIJ: cpu time 0.0000: real time 0.0057 EDDIAG: cpu time 0.0840: real time 0.1726 RMM-DIIS: cpu time 0.0440: real time 0.0763 ORTHCH: cpu time 0.0040: real time 0.0181 DOS: cpu time 0.0040: real time 0.0073 CHARGE: cpu time 0.0080: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0051 -------------------------------------------- LOOP: cpu time 0.1560: real time 0.3159 eigenvalue-minimisations : 567 total energy-change (2. order) :-0.2179743E-01 (-0.4293414E-03) number of electron 33.0000032 magnetization 0.0802087 augmentation part 12.1775170 magnetization -0.0662613 DIPCOR: dipole corrections for dipol direction 3 min pos 119, dipolmoment 0.000000 0.000000 0.000191 electrons x Angstroem Tr[quadrupol] -53.435580 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000760 eV (added to PSCEN) Broyden mixing: rms(total) = 0.18518E-01 rms(broyden)= 0.18518E-01 rms(prec ) = 0.21177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0946 8.8372 2.3828 1.5500 1.2140 0.8209 0.8209 0.6413 0.4894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06331563 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8629.20755905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.07301578 PAW double counting = 2234.06569848 -2169.92134087 entropy T*S EENTRO = -0.01167648 eigenvalues EBANDS = -169.92109814 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.77016280 eV energy without entropy = -8.75848632 energy(sigma->0) = -8.76432456 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 14) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0168 SETDIJ: cpu time 0.0000: real time 0.0057 EDDIAG: cpu time 0.0880: real time 0.1826 RMM-DIIS: cpu time 0.0480: real time 0.0786 ORTHCH: cpu time 0.0080: real time 0.0183 DOS: cpu time 0.0000: real time 0.0056 CHARGE: cpu time 0.0080: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0059 -------------------------------------------- LOOP: cpu time 0.1640: real time 0.3277 eigenvalue-minimisations : 578 total energy-change (2. order) : 0.9522263E-02 (-0.1268498E-02) number of electron 33.0000032 magnetization 0.0742618 augmentation part 12.1778552 magnetization 0.0462050 DIPCOR: dipole corrections for dipol direction 3 min pos 124, dipolmoment 0.000000 0.000000 0.004024 electrons x Angstroem Tr[quadrupol] -53.369542 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000009 eV added-field ion interaction 0.087936 eV (added to PSCEN) Broyden mixing: rms(total) = 0.78729E-02 rms(broyden)= 0.78722E-02 rms(prec ) = 0.99701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9870 9.0726 2.0398 2.0398 1.1725 0.8866 0.8866 0.6911 0.6221 0.4715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.15048248 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8626.52899488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.07652442 PAW double counting = 2232.18815080 -2167.98767581 entropy T*S EENTRO = -0.01297573 eigenvalues EBANDS = -172.73563367 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.76064053 eV energy without entropy = -8.74766481 energy(sigma->0) = -8.75415267 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 15) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0172 SETDIJ: cpu time 0.0040: real time 0.0059 EDDIAG: cpu time 0.0800: real time 0.1768 RMM-DIIS: cpu time 0.0360: real time 0.0754 ORTHCH: cpu time 0.0120: real time 0.0179 DOS: cpu time 0.0040: real time 0.0070 CHARGE: cpu time 0.0080: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0054 -------------------------------------------- LOOP: cpu time 0.1560: real time 0.3198 eigenvalue-minimisations : 509 total energy-change (2. order) :-0.1934118E-01 (-0.9973257E-04) number of electron 33.0000032 magnetization 0.0653788 augmentation part 12.1767015 magnetization 0.0350746 DIPCOR: dipole corrections for dipol direction 3 min pos 116, dipolmoment 0.000000 0.000000 -0.002468 electrons x Angstroem Tr[quadrupol] -53.357234 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.016654 eV (added to PSCEN) Broyden mixing: rms(total) = 0.57495E-02 rms(broyden)= 0.57493E-02 rms(prec ) = 0.88335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9789 9.6125 2.2227 2.2227 1.1267 1.0438 1.0438 0.8101 0.6279 0.6279 0.4512 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.07920615 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8626.17732761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.05623974 PAW double counting = 2232.69483279 -2168.50563941 entropy T*S EENTRO = -0.01279145 eigenvalues EBANDS = -173.00398377 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.77998171 eV energy without entropy = -8.76719026 energy(sigma->0) = -8.77358599 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 16) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0166 SETDIJ: cpu time 0.0000: real time 0.0058 EDDIAG: cpu time 0.0840: real time 0.1746 RMM-DIIS: cpu time 0.0360: real time 0.0713 ORTHCH: cpu time 0.0120: real time 0.0186 DOS: cpu time 0.0000: real time 0.0072 CHARGE: cpu time 0.0120: real time 0.0146 MIXING: cpu time 0.0000: real time 0.0058 -------------------------------------------- LOOP: cpu time 0.1560: real time 0.3145 eigenvalue-minimisations : 443 total energy-change (2. order) :-0.1842646E-01 (-0.5537168E-04) number of electron 33.0000032 magnetization 0.0475484 augmentation part 12.1771925 magnetization 0.0208679 DIPCOR: dipole corrections for dipol direction 3 min pos 122, dipolmoment 0.000000 0.000000 0.002371 electrons x Angstroem Tr[quadrupol] -53.338085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000003 eV added-field ion interaction 0.034860 eV (added to PSCEN) Broyden mixing: rms(total) = 0.39476E-02 rms(broyden)= 0.39475E-02 rms(prec ) = 0.61906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9842 9.7805 2.5046 2.0093 2.0093 1.1142 0.9026 0.9026 0.9146 0.6349 0.6099 0.4432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.09741221 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8625.56013591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.03585673 PAW double counting = 2232.77830062 -2168.56827347 entropy T*S EENTRO = -0.01269215 eigenvalues EBANDS = -173.65835806 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.79840817 eV energy without entropy = -8.78571602 energy(sigma->0) = -8.79206210 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 17) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0169 SETDIJ: cpu time 0.0000: real time 0.0055 EDDIAG: cpu time 0.0920: real time 0.1865 RMM-DIIS: cpu time 0.0360: real time 0.0705 ORTHCH: cpu time 0.0120: real time 0.0177 DOS: cpu time 0.0000: real time 0.0067 CHARGE: cpu time 0.0080: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0062 -------------------------------------------- LOOP: cpu time 0.1600: real time 0.3244 eigenvalue-minimisations : 427 total energy-change (2. order) :-0.1657530E-01 (-0.4407712E-04) number of electron 33.0000032 magnetization 0.0214530 augmentation part 12.1778415 magnetization 0.0002379 DIPCOR: dipole corrections for dipol direction 3 min pos 124, dipolmoment 0.000000 0.000000 0.001152 electrons x Angstroem Tr[quadrupol] -53.302927 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction 0.025178 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29272E-02 rms(broyden)= 0.29271E-02 rms(prec ) = 0.38796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9974 9.9592 3.3373 2.3272 1.9992 1.0530 1.0530 1.0677 0.7941 0.6763 0.6309 0.6309 0.4402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.08773298 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8624.50991399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.01431028 PAW double counting = 2232.94932717 -2168.72484118 entropy T*S EENTRO = -0.01272785 eigenvalues EBANDS = -174.70835273 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.81498347 eV energy without entropy = -8.80225562 energy(sigma->0) = -8.80861954 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 18) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0174 SETDIJ: cpu time 0.0040: real time 0.0056 EDDIAG: cpu time 0.0800: real time 0.1706 RMM-DIIS: cpu time 0.0360: real time 0.0700 ORTHCH: cpu time 0.0080: real time 0.0178 DOS: cpu time 0.0040: real time 0.0066 CHARGE: cpu time 0.0080: real time 0.0145 MIXING: cpu time 0.0040: real time 0.0059 -------------------------------------------- LOOP: cpu time 0.1560: real time 0.3083 eigenvalue-minimisations : 406 total energy-change (2. order) :-0.3441307E-02 (-0.2429374E-04) number of electron 33.0000032 magnetization 0.0126853 augmentation part 12.1781144 magnetization 0.0027763 DIPCOR: dipole corrections for dipol direction 3 min pos 118, dipolmoment 0.000000 0.000000 -0.001157 electrons x Angstroem Tr[quadrupol] -53.276770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.000465 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19076E-02 rms(broyden)= 0.19075E-02 rms(prec ) = 0.39692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9866 10.0353 4.0079 2.4759 1.9549 1.1541 1.1541 1.0682 0.7699 0.7699 0.7487 0.6225 0.6225 0.4416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06209035 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8623.69705091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.00698585 PAW double counting = 2233.03574226 -2168.81024986 entropy T*S EENTRO = -0.01287933 eigenvalues EBANDS = -175.49254499 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.81842478 eV energy without entropy = -8.80554545 energy(sigma->0) = -8.81198511 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 19) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0170 SETDIJ: cpu time 0.0000: real time 0.0055 EDDIAG: cpu time 0.0840: real time 0.1722 RMM-DIIS: cpu time 0.0320: real time 0.0696 ORTHCH: cpu time 0.0080: real time 0.0170 DOS: cpu time 0.0040: real time 0.0062 CHARGE: cpu time 0.0080: real time 0.0143 MIXING: cpu time 0.0040: real time 0.0057 -------------------------------------------- LOOP: cpu time 0.1520: real time 0.3076 eigenvalue-minimisations : 367 total energy-change (2. order) :-0.8339431E-03 (-0.6030139E-05) number of electron 33.0000032 magnetization 0.0017785 augmentation part 12.1781978 magnetization -0.0038927 DIPCOR: dipole corrections for dipol direction 3 min pos 120, dipolmoment 0.000000 0.000000 0.000023 electrons x Angstroem Tr[quadrupol] -53.265524 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.000175 eV (added to PSCEN) Broyden mixing: rms(total) = 0.94309E-03 rms(broyden)= 0.94305E-03 rms(prec ) = 0.13390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0277 10.1660 4.7592 2.6629 2.0443 1.4554 1.2399 1.0490 1.0490 0.7860 0.7860 0.6941 0.6274 0.6274 0.4420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06273062 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8623.43932060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.00522457 PAW double counting = 2233.08813503 -2168.86232398 entropy T*S EENTRO = -0.01290804 eigenvalues EBANDS = -175.75027818 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.81925872 eV energy without entropy = -8.80635068 energy(sigma->0) = -8.81280470 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 20) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0169 SETDIJ: cpu time 0.0000: real time 0.0056 EDDIAG: cpu time 0.0880: real time 0.1785 RMM-DIIS: cpu time 0.0320: real time 0.0692 ORTHCH: cpu time 0.0080: real time 0.0169 DOS: cpu time 0.0040: real time 0.0067 CHARGE: cpu time 0.0080: real time 0.0146 MIXING: cpu time 0.0040: real time 0.0063 -------------------------------------------- LOOP: cpu time 0.1560: real time 0.3147 eigenvalue-minimisations : 373 total energy-change (2. order) :-0.9792487E-03 (-0.9871916E-05) number of electron 33.0000032 magnetization 0.0013765 augmentation part 12.1780293 magnetization 0.0011821 DIPCOR: dipole corrections for dipol direction 3 min pos 119, dipolmoment 0.000000 0.000000 0.000255 electrons x Angstroem Tr[quadrupol] -53.247892 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.001014 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63449E-03 rms(broyden)= 0.63444E-03 rms(prec ) = 0.13255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0313 10.2533 5.3085 2.8971 2.2974 1.6635 1.1104 1.1104 1.0611 0.8006 0.8006 0.8274 0.4420 0.6473 0.6246 0.6246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06356928 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8623.11238825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.00364291 PAW double counting = 2233.12938161 -2168.90213114 entropy T*S EENTRO = -0.01291706 eigenvalues EBANDS = -176.07887717 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82023797 eV energy without entropy = -8.80732091 energy(sigma->0) = -8.81377944 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 21) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0168 SETDIJ: cpu time 0.0000: real time 0.0058 EDDIAG: cpu time 0.0840: real time 0.1744 RMM-DIIS: cpu time 0.0360: real time 0.0694 ORTHCH: cpu time 0.0080: real time 0.0164 DOS: cpu time 0.0040: real time 0.0069 CHARGE: cpu time 0.0080: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0067 -------------------------------------------- LOOP: cpu time 0.1520: real time 0.3107 eigenvalue-minimisations : 287 total energy-change (2. order) :-0.3448636E-03 (-0.2198541E-05) number of electron 33.0000032 magnetization 0.0009413 augmentation part 12.1781607 magnetization 0.0006447 DIPCOR: dipole corrections for dipol direction 3 min pos 111, dipolmoment 0.000000 0.000000 0.001038 electrons x Angstroem Tr[quadrupol] -53.239764 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.025550 eV (added to PSCEN) Broyden mixing: rms(total) = 0.63092E-03 rms(broyden)= 0.63091E-03 rms(prec ) = 0.16011E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0024 10.2885 5.5455 3.0413 2.3550 1.7579 1.1219 1.1219 1.0145 1.0145 0.8907 0.8907 0.4421 0.6883 0.6303 0.6303 0.6053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.03700545 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8623.02709347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.00315667 PAW double counting = 2233.11255112 -2168.88365111 entropy T*S EENTRO = -0.01289898 eigenvalues EBANDS = -176.13913437 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82058283 eV energy without entropy = -8.80768385 energy(sigma->0) = -8.81413334 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 22) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0163 SETDIJ: cpu time 0.0040: real time 0.0055 EDDIAG: cpu time 0.0800: real time 0.1736 RMM-DIIS: cpu time 0.0360: real time 0.0685 ORTHCH: cpu time 0.0080: real time 0.0162 DOS: cpu time 0.0040: real time 0.0057 CHARGE: cpu time 0.0080: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0069 -------------------------------------------- LOOP: cpu time 0.1520: real time 0.3069 eigenvalue-minimisations : 330 total energy-change (2. order) :-0.1242087E-03 (-0.2224549E-05) number of electron 33.0000032 magnetization 0.0006736 augmentation part 12.1781540 magnetization 0.0003473 DIPCOR: dipole corrections for dipol direction 3 min pos 122, dipolmoment 0.000000 0.000000 -0.000922 electrons x Angstroem Tr[quadrupol] -53.234321 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.013556 eV (added to PSCEN) Broyden mixing: rms(total) = 0.53784E-03 rms(broyden)= 0.53778E-03 rms(prec ) = 0.14325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9700 10.3293 5.7113 3.2290 2.4207 1.7668 1.1597 1.1597 1.0364 1.0364 1.0100 0.8468 0.8468 0.4421 0.6226 0.6226 0.6395 0.6102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.04899969 Ewald energy TEWEN = 5803.93796145 -Hartree energ DENC = -8622.95587234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.00295397 PAW double counting = 2233.08762085 -2168.85836650 entropy T*S EENTRO = -0.01289794 eigenvalues EBANDS = -176.22262663 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82070704 eV energy without entropy = -8.80780910 energy(sigma->0) = -8.81425807 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 1( 23) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0168 SETDIJ: cpu time 0.0040: real time 0.0056 EDDIAG: cpu time 0.0840: real time 0.1786 RMM-DIIS: cpu time 0.0360: real time 0.0669 ORTHCH: cpu time 0.0080: real time 0.0159 DOS: cpu time 0.0000: real time 0.0061 -------------------------------------------- LOOP: cpu time 0.1440: real time 0.2899 eigenvalue-minimisations : 236 total energy-change (2. order) :-0.8629504E-05 (-0.7546938E-06) number of electron 33.0000032 magnetization 0.0006736 augmentation part 12.1781540 magnetization 0.0003473 DIPCOR: dipole corrections for dipol direction 3 min pos 114, dipolmoment 0.000000 0.000000 0.000630 electrons x Angstroem Tr[quadrupol] -53.231146 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion 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time 0.0000: real time 0.0000 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 101.06256 101.06256 101.06256 Ewald 7658.30975 7658.30975 -9512.68199 0.00000 0.00000 0.00000 Hartree 8348.07777 8348.07777 -8073.43706 -0.00000 -0.00000 -0.00000 E(xc) -147.94394 -147.94394 -148.57376 0.00000 -0.00000 -0.00000 Local -16392.38558-16392.38558 17197.45074 0.00000 -0.00000 0.00000 n-local -162.16832 -149.21118 -155.31122 4.57814 -0.00000 -0.00000 augment 128.33621 128.33621 129.08547 -0.00000 0.00000 0.00000 Kinetic 460.07199 456.13928 461.62557 2.32666 0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.12735 -2.12735 -0.77969 0.00000 0.00000 0.00000 in kB -20.43624 -20.43624 -7.49008 0.00000 0.00000 0.00000 external pressure = -16.12 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 166.78 direct lattice vectors reciprocal lattice vectors 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 19.171300000 0.000000000 0.000000000 0.052161304 length of vectors 2.949500000 2.949500000 19.171300000 0.339040515 0.339040515 0.052161304 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.131E-13 -.650E-13 0.165E+04 -.272E-15 -.851E-14 -.165E+04 0.000E+00 0.000E+00 -.332E-01 -.137E-13 0.273E-13 0.859E-01 -.753E-14 0.230E-12 -.165E+04 0.256E-14 -.923E-14 0.165E+04 0.000E+00 -.265E-22 0.332E-01 0.118E-13 -.421E-13 0.647E-01 0.145E-12 0.156E-12 -.127E+00 -.176E-13 0.131E-13 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-------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0160: real time 0.0285 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) -2.12735 0.00000 0.00000 0.00000 -2.12735 -0.00000 0.00000 0.00000 -0.77969 FORCES: max atom, RMS 0.176423 0.101859 FORCE total and by dimension 0.176424 0.176423 Stress total and by dimension 3.107918 2.127349 Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.450E-03 g(Stress)= 0.000E+00 Reset! Starting new Quasi-Newton update for ions -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.2240: real time 0.4825 FEWALD: cpu time 0.0000: real time 0.0008 ORTHCH: cpu time 0.0080: real time 0.0186 LOOP+: cpu time 3.9362: real time 7.9462 --------------------------------------- Iteration 2( 1) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0180 SETDIJ: cpu time 0.0040: real time 0.0057 EDDAV: cpu time 0.1400: real time 0.2806 DOS: cpu time 0.0000: real time 0.0054 CHARGE: cpu time 0.0080: real time 0.0141 MIXING: cpu time 0.0000: real time 0.0031 -------------------------------------------- LOOP: cpu time 0.1640: real time 0.3269 eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4470244E-03 (-0.4712911E-02) number of electron 33.0000032 magnetization 0.0003807 augmentation part 12.1778735 magnetization 0.0000241 DIPCOR: dipole corrections for dipol direction 3 min pos 126, dipolmoment 0.000000 0.000000 -0.001498 electrons x Angstroem Tr[quadrupol] -53.224424 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.043494 eV (added to PSCEN) Broyden mixing: rms(total) = 0.84272E-03 rms(broyden)= 0.84145E-03 rms(prec ) = 0.19253E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.01906028 Ewald energy TEWEN = 5808.14269114 -Hartree energ DENC = -8627.04572990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.00728899 PAW double counting = 2233.05959820 -2168.83018782 entropy T*S EENTRO = -0.01297125 eigenvalues EBANDS = -176.31242412 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82115406 eV energy without entropy = -8.80818281 energy(sigma->0) = -8.81466844 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 2( 2) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0166 SETDIJ: cpu time 0.0040: real time 0.0057 EDDIAG: cpu time 0.0880: real time 0.1833 RMM-DIIS: cpu time 0.0320: real time 0.0696 ORTHCH: cpu time 0.0120: real time 0.0183 DOS: cpu time 0.0000: real time 0.0064 -------------------------------------------- LOOP: cpu time 0.1480: real time 0.2998 eigenvalue-minimisations : 363 total energy-change (2. order) :-0.3256003E-04 (-0.1582927E-04) number of electron 33.0000032 magnetization 0.0003807 augmentation part 12.1778735 magnetization 0.0000241 DIPCOR: dipole corrections for dipol direction 3 min pos 117, dipolmoment 0.000000 0.000000 0.000995 electrons x Angstroem Tr[quadrupol] -53.224037 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion 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0.0000: real time 0.0000 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 101.06256 101.06256 101.06256 Ewald 7662.76517 7662.76517 -9517.38810 0.00000 -0.00000 0.00000 Hartree 8352.35537 8352.35537 -8077.83119 -0.00000 -0.00000 -0.00000 E(xc) -147.94793 -147.94793 -148.57745 0.00000 -0.00000 -0.00000 Local -16401.13310-16401.13310 17206.54844 -0.00000 0.00000 -0.00000 n-local -162.12995 -149.19936 -155.28526 4.58062 -0.00001 -0.00001 augment 128.33303 128.33303 129.08202 -0.00000 -0.00000 -0.00000 Kinetic 460.08035 456.14231 461.63055 2.32501 0.00000 0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.11823 -2.11823 -0.75845 0.00000 0.00000 0.00000 in kB -20.34866 -20.34866 -7.28602 0.00000 0.00000 0.00000 external pressure = -15.99 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 166.78 direct lattice vectors reciprocal lattice vectors 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 19.171300000 0.000000000 0.000000000 0.052161304 length of vectors 2.949500000 2.949500000 19.171300000 0.339040515 0.339040515 0.052161304 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.999E-14 0.245E-12 0.165E+04 0.168E-13 -.343E-14 -.165E+04 0.000E+00 -.993E-23 -.365E-01 -.298E-13 -.153E-13 0.339E+00 -.106E-13 -.245E-12 -.165E+04 -.136E-14 -.910E-15 0.165E+04 0.000E+00 -.265E-22 0.623E-01 -.961E-14 0.207E-13 0.284E+00 0.139E-12 0.157E-12 -.527E+00 -.308E-13 -.296E-15 -.876E-01 0.000E+00 0.000E+00 -.249E-01 -.101E-13 -.111E-13 0.634E+00 ----------------------------------------------------------------------------------------------- 0.118E-12 0.157E-12 -.125E+01 -.153E-13 -.463E-14 -.114E-12 0.000E+00 -.364E-22 0.865E-03 -.494E-13 -.574E-14 0.126E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.172058 0.00000 -0.00000 4.16874 0.000000 0.000000 -0.162869 1.47475 1.47475 2.08566 0.000000 -0.000000 -0.009188 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.012046 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -8.82118662 eV energy without entropy= -8.80820767 energy(sigma->0) = -8.81469715 d Force = 0.4331131E-03[ 0.416E-03, 0.450E-03] d Energy = 0.4709550E-03-0.378E-04 d Force =-0.4204729E+01[-0.421E+01,-0.420E+01] d Ewald =-0.4204730E+01 0.251E-06 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0160: real time 0.0304 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) -2.11823 0.00000 0.00000 0.00000 -2.11823 0.00000 0.00000 0.00000 -0.75845 FORCES: max atom, RMS 0.162869 0.094182 FORCE total and by dimension 0.163128 0.162869 Stress total and by dimension 3.090156 2.118232 Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.385E-03 g(Stress)= 0.000E+00 retain information from N= 1 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 8.4604 eigenvalue spectrum of G is 8.4604 -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0000: real time 0.0105 FEWALD: cpu time 0.0000: real time 0.0009 ORTHCH: cpu time 0.0080: real time 0.0184 LOOP+: cpu time 0.4680: real time 0.9359 --------------------------------------- Iteration 3( 1) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0182 SETDIJ: cpu time 0.0040: real time 0.0066 EDDAV: cpu time 0.1120: real time 0.2319 DOS: cpu time 0.0040: real time 0.0061 CHARGE: cpu time 0.0080: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0027 -------------------------------------------- LOOP: cpu time 0.1400: real time 0.2798 eigenvalue-minimisations : 576 total energy-change (2. order) :-0.1753924E-02 (-0.2889852E+00) number of electron 33.0000029 magnetization 0.0003479 augmentation part 12.1736280 magnetization 0.0001010 DIPCOR: dipole corrections for dipol direction 3 min pos 109, dipolmoment 0.000000 0.000000 0.001286 electrons x Angstroem Tr[quadrupol] -53.222750 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.040505 eV (added to PSCEN) Broyden mixing: rms(total) = 0.49088E-02 rms(broyden)= 0.48964E-02 rms(prec ) = 0.59869E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.02205008 Ewald energy TEWEN = 5841.01971648 -Hartree energ DENC = -8659.74026222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.04130706 PAW double counting = 2233.10974051 -2168.88365806 entropy T*S EENTRO = -0.01352233 eigenvalues EBANDS = -176.52979992 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82290799 eV energy without entropy = -8.80938566 energy(sigma->0) = -8.81614682 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 2) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0165 SETDIJ: cpu time 0.0000: real time 0.0057 EDDIAG: cpu time 0.0840: real time 0.1718 RMM-DIIS: cpu time 0.0440: real time 0.0729 ORTHCH: cpu time 0.0080: real time 0.0191 DOS: cpu time 0.0040: real time 0.0077 CHARGE: cpu time 0.0040: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0036 -------------------------------------------- LOOP: cpu time 0.1560: real time 0.3114 eigenvalue-minimisations : 576 total energy-change (2. order) :-0.1190133E-02 (-0.1193127E-02) number of electron 33.0000029 magnetization 0.0003409 augmentation part 12.1762096 magnetization 0.0000944 DIPCOR: dipole corrections for dipol direction 3 min pos 119, dipolmoment 0.000000 0.000000 -0.001763 electrons x Angstroem Tr[quadrupol] -53.221839 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000002 eV added-field ion interaction -0.007508 eV (added to PSCEN) Broyden mixing: rms(total) = 0.55500E-02 rms(broyden)= 0.55486E-02 rms(prec ) = 0.80801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4546 0.4546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.05504560 Ewald energy TEWEN = 5841.01971648 -Hartree energ DENC = -8659.60983113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.03725599 PAW double counting = 2233.46957119 -2169.26479561 entropy T*S EENTRO = -0.01352998 eigenvalues EBANDS = -176.66905106 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82409812 eV energy without entropy = -8.81056814 energy(sigma->0) = -8.81733313 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 3) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0167 SETDIJ: cpu time 0.0040: real time 0.0055 EDDIAG: cpu time 0.0800: real time 0.1761 RMM-DIIS: cpu time 0.0360: real time 0.0700 ORTHCH: cpu time 0.0080: real time 0.0172 DOS: cpu time 0.0000: real time 0.0063 CHARGE: cpu time 0.0120: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0041 -------------------------------------------- LOOP: cpu time 0.1520: real time 0.3102 eigenvalue-minimisations : 395 total energy-change (2. order) : 0.1178389E-03 (-0.2496720E-04) number of electron 33.0000029 magnetization 0.0003358 augmentation part 12.1763639 magnetization 0.0001012 DIPCOR: dipole corrections for dipol direction 3 min pos 124, dipolmoment 0.000000 0.000000 -0.000894 electrons x Angstroem Tr[quadrupol] -53.220611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.019785 eV (added to PSCEN) Broyden mixing: rms(total) = 0.46746E-02 rms(broyden)= 0.46744E-02 rms(prec ) = 0.53184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4391 0.4391 0.4391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.04277053 Ewald energy TEWEN = 5841.01971648 -Hartree energ DENC = -8659.58652442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.03750945 PAW double counting = 2233.60276759 -2169.40264962 entropy T*S EENTRO = -0.01356028 eigenvalues EBANDS = -176.67553041 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82398028 eV energy without entropy = -8.81042000 energy(sigma->0) = -8.81720014 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 3( 4) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0167 SETDIJ: cpu time 0.0000: real time 0.0054 EDDIAG: cpu time 0.0880: real time 0.1793 RMM-DIIS: cpu time 0.0320: real time 0.0626 ORTHCH: cpu time 0.0040: real time 0.0153 DOS: cpu time 0.0040: real time 0.0066 -------------------------------------------- LOOP: cpu time 0.1400: real time 0.2859 eigenvalue-minimisations : 310 total energy-change (2. order) : 0.1872118E-04 (-0.2363073E-05) number of electron 33.0000029 magnetization 0.0003358 augmentation part 12.1763639 magnetization 0.0001012 DIPCOR: dipole corrections for dipol direction 3 min pos 126, dipolmoment 0.000000 0.000000 -0.001071 electrons x Angstroem Tr[quadrupol] -53.219855 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion 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OFIELD: cpu time 0.0000: real time 0.0000 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 101.06256 101.06256 101.06256 Ewald 7697.62712 7697.62712 -9554.23499 0.00000 -0.00000 0.00000 Hartree 8385.51302 8385.51302 -8111.85244 -0.00000 -0.00000 -0.00000 E(xc) -147.97565 -147.97565 -148.60516 0.00000 0.00000 -0.00000 Local -16469.20502-16469.20502 17277.41628 -0.00000 0.00000 0.00000 n-local -161.80999 -149.08829 -155.06047 4.59921 0.00000 0.00000 augment 128.33188 128.33188 129.06821 0.00000 0.00000 -0.00000 Kinetic 460.14816 456.16905 461.65157 2.31188 -0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.93662 -1.93662 -0.55443 0.00000 0.00000 0.00000 in kB -18.60406 -18.60406 -5.32614 0.00000 0.00000 0.00000 external pressure = -14.18 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 166.78 direct lattice vectors reciprocal lattice vectors 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 19.171300000 0.000000000 0.000000000 0.052161304 length of vectors 2.949500000 2.949500000 19.171300000 0.339040515 0.339040515 0.052161304 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.161E-13 -.262E-12 0.165E+04 -.288E-13 0.199E-14 -.165E+04 0.331E-23 0.000E+00 -.249E-01 -.792E-14 -.389E-14 -.118E+00 -.165E-13 -.690E-13 -.165E+04 0.397E-14 -.831E-14 0.165E+04 -.132E-22 0.000E+00 0.167E+00 -.151E-13 0.259E-13 -.679E+00 0.140E-12 0.137E-12 0.894E+00 0.954E-14 0.168E-14 -.652E+00 0.000E+00 0.000E+00 -.174E-01 -.911E-14 0.169E-13 -.293E+00 ----------------------------------------------------------------------------------------------- 0.108E-12 -.194E-12 0.967E+00 -.153E-13 -.463E-14 0.000E+00 -.993E-23 0.000E+00 0.125E+00 -.321E-13 0.389E-13 -.109E+01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 -0.000000 0.163692 0.00000 0.00000 4.14880 0.000000 0.000000 -0.093863 1.47475 1.47475 2.08453 0.000000 0.000000 -0.069829 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 0.001965 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -8.82396156 eV energy without entropy= -8.81038975 energy(sigma->0) = -8.81717565 d Force = 0.2604396E-02[ 0.195E-02, 0.326E-02] d Energy = 0.2774936E-02-0.171E-03 d Force =-0.3287692E+02[-0.329E+02,-0.328E+02] d Ewald =-0.3287703E+02 0.100E-03 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0120: real time 0.0302 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) -1.93662 0.00000 0.00000 0.00000 -1.93662 0.00000 0.00000 0.00000 -0.55443 FORCES: max atom, RMS 0.093863 0.067543 FORCE total and by dimension 0.116988 0.093863 Stress total and by dimension 2.794357 1.936625 Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.198E-03 g(Stress)= 0.000E+00 retain information from N= 1 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 10.7087 eigenvalue spectrum of G is 10.7087 -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0040: real time 0.0070 FEWALD: cpu time 0.0000: real time 0.0008 ORTHCH: cpu time 0.0080: real time 0.0200 LOOP+: cpu time 0.7440: real time 1.4927 --------------------------------------- Iteration 4( 1) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0177 SETDIJ: cpu time 0.0040: real time 0.0085 EDDAV: cpu time 0.1040: real time 0.2216 DOS: cpu time 0.0040: real time 0.0057 CHARGE: cpu time 0.0080: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0033 -------------------------------------------- LOOP: cpu time 0.1320: real time 0.2710 eigenvalue-minimisations : 576 total energy-change (2. order) :-0.4991896E-03 (-0.3184910E-01) number of electron 33.0000029 magnetization 0.0002547 augmentation part 12.1749434 magnetization 0.0001091 DIPCOR: dipole corrections for dipol direction 3 min pos 112, dipolmoment 0.000000 0.000000 0.000831 electrons x Angstroem Tr[quadrupol] -53.217265 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.017187 eV (added to PSCEN) Broyden mixing: rms(total) = 0.24492E-02 rms(broyden)= 0.24468E-02 rms(prec ) = 0.37995E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.04536804 Ewald energy TEWEN = 5851.57132146 -Hartree energ DENC = -8670.03446979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.04921222 PAW double counting = 2234.21045668 -2170.03313365 entropy T*S EENTRO = -0.01382813 eigenvalues EBANDS = -176.77092671 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82447947 eV energy without entropy = -8.81065134 energy(sigma->0) = -8.81756541 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 2) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0166 SETDIJ: cpu time 0.0040: real time 0.0056 EDDIAG: cpu time 0.0840: real time 0.1752 RMM-DIIS: cpu time 0.0440: real time 0.0734 ORTHCH: cpu time 0.0040: real time 0.0191 DOS: cpu time 0.0000: real time 0.0074 CHARGE: cpu time 0.0120: real time 0.0145 MIXING: cpu time 0.0000: real time 0.0039 -------------------------------------------- LOOP: cpu time 0.1600: real time 0.3156 eigenvalue-minimisations : 564 total energy-change (2. order) :-0.1687012E-03 (-0.1701634E-03) number of electron 33.0000029 magnetization 0.0002469 augmentation part 12.1752570 magnetization 0.0000882 DIPCOR: dipole corrections for dipol direction 3 min pos 120, dipolmoment 0.000000 0.000000 -0.001510 electrons x Angstroem Tr[quadrupol] -53.217795 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000001 eV added-field ion interaction -0.011968 eV (added to PSCEN) Broyden mixing: rms(total) = 0.22363E-02 rms(broyden)= 0.22358E-02 rms(prec ) = 0.45108E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5685 0.5685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.05058609 Ewald energy TEWEN = 5851.57132146 -Hartree energ DENC = -8670.03867131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.04804178 PAW double counting = 2234.38029436 -2170.21122830 entropy T*S EENTRO = -0.01378122 eigenvalues EBANDS = -176.76273146 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82464817 eV energy without entropy = -8.81086695 energy(sigma->0) = -8.81775756 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 4( 3) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0164 SETDIJ: cpu time 0.0000: real time 0.0057 EDDIAG: cpu time 0.0840: real time 0.1789 RMM-DIIS: cpu time 0.0360: real time 0.0692 ORTHCH: cpu time 0.0080: real time 0.0158 DOS: cpu time 0.0040: real time 0.0069 -------------------------------------------- LOOP: cpu time 0.1440: real time 0.2929 eigenvalue-minimisations : 334 total energy-change (2. order) : 0.5152217E-04 (-0.4685764E-05) number of electron 33.0000029 magnetization 0.0002469 augmentation part 12.1752570 magnetization 0.0000882 DIPCOR: dipole corrections for dipol direction 3 min pos 124, dipolmoment 0.000000 0.000000 -0.000593 electrons x Angstroem Tr[quadrupol] -53.217572 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion 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0.0000: real time 0.0033 OFIELD: cpu time 0.0000: real time 0.0000 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 101.06256 101.06256 101.06256 Ewald 7708.82105 7708.82105 -9566.07124 0.00000 0.00000 0.00000 Hartree 8396.53594 8396.53594 -8123.18047 -0.00000 -0.00000 -0.00000 E(xc) -147.98501 -147.98501 -148.61463 0.00000 -0.00000 -0.00000 Local -16491.46290-16491.46290 17300.57601 -0.00000 0.00000 -0.00000 n-local -161.73173 -149.08050 -155.01341 4.60604 -0.00000 -0.00000 augment 128.33053 128.33053 129.05867 0.00000 0.00000 0.00000 Kinetic 460.17104 456.17848 461.65291 2.30772 -0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.92919 -1.92919 -0.52960 0.00000 0.00000 0.00000 in kB -18.53265 -18.53265 -5.08755 0.00000 0.00000 0.00000 external pressure = -14.05 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 166.78 direct lattice vectors reciprocal lattice vectors 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 19.171300000 0.000000000 0.000000000 0.052161304 length of vectors 2.949500000 2.949500000 19.171300000 0.339040515 0.339040515 0.052161304 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.553E-14 0.418E-12 0.165E+04 0.162E-13 -.108E-14 -.165E+04 0.000E+00 0.000E+00 -.317E-01 -.114E-13 0.374E-13 -.123E-01 -.760E-14 0.241E-12 -.165E+04 -.244E-13 0.218E-14 0.165E+04 0.000E+00 0.000E+00 0.108E+00 -.752E-14 0.180E-13 -.173E+00 0.149E-12 0.156E-12 0.801E+00 -.710E-14 -.573E-14 -.744E+00 0.414E-24 0.000E+00 -.234E-01 -.259E-13 0.316E-13 -.106E+00 ----------------------------------------------------------------------------------------------- 0.136E-12 0.815E-12 0.256E+00 -.153E-13 -.463E-14 0.114E-12 0.414E-24 0.000E+00 0.534E-01 -.449E-13 0.871E-13 -.291E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 0.000000 0.152533 0.00000 0.00000 4.14240 0.000000 -0.000000 -0.073964 1.47475 1.47475 2.08299 0.000000 0.000000 -0.078569 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.018362 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -8.82459665 eV energy without entropy= 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-------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0000: real time 0.0073 FEWALD: cpu time 0.0000: real time 0.0010 ORTHCH: cpu time 0.0080: real time 0.0193 LOOP+: cpu time 0.5920: real time 1.1840 --------------------------------------- Iteration 5( 1) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0182 SETDIJ: cpu time 0.0000: real time 0.0085 EDDAV: cpu time 0.1040: real time 0.2258 DOS: cpu time 0.0040: real time 0.0052 CHARGE: cpu time 0.0080: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0030 -------------------------------------------- LOOP: cpu time 0.1320: real time 0.2749 eigenvalue-minimisations : 576 total energy-change (2. order) :-0.6851018E-03 (-0.1017480E+00) number of electron 33.0000028 magnetization 0.0002208 augmentation part 12.1732033 magnetization 0.0000621 DIPCOR: dipole corrections for dipol direction 3 min pos 112, dipolmoment 0.000000 0.000000 0.000075 electrons x Angstroem Tr[quadrupol] -53.217746 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001533 eV (added to PSCEN) Broyden mixing: rms(total) = 0.29430E-02 rms(broyden)= 0.29358E-02 rms(prec ) = 0.32712E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06102304 Ewald energy TEWEN = 5870.09892282 -Hartree energ DENC = -8688.46134452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.06753706 PAW double counting = 2234.47782672 -2170.31295905 entropy T*S EENTRO = -0.01412267 eigenvalues EBANDS = -176.89373708 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82533327 eV energy without entropy = -8.81121061 energy(sigma->0) = -8.81827194 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 2) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0167 SETDIJ: cpu time 0.0040: real time 0.0058 EDDIAG: cpu time 0.0800: real time 0.1754 RMM-DIIS: cpu time 0.0480: real time 0.0726 ORTHCH: cpu time 0.0040: real time 0.0181 DOS: cpu time 0.0040: real time 0.0086 CHARGE: cpu time 0.0080: real time 0.0144 MIXING: cpu time 0.0040: real time 0.0033 -------------------------------------------- LOOP: cpu time 0.1640: real time 0.3149 eigenvalue-minimisations : 576 total energy-change (2. order) :-0.4152129E-03 (-0.4226632E-03) number of electron 33.0000028 magnetization 0.0002161 augmentation part 12.1743060 magnetization 0.0000672 DIPCOR: dipole corrections for dipol direction 3 min pos 120, dipolmoment 0.000000 0.000000 -0.000824 electrons x Angstroem Tr[quadrupol] -53.216709 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.006684 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33621E-02 rms(broyden)= 0.33613E-02 rms(prec ) = 0.41728E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4070 0.4070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.05587115 Ewald energy TEWEN = 5870.09892282 -Hartree energ DENC = -8688.39881976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.06545140 PAW double counting = 2234.73908761 -2170.58892757 entropy T*S EENTRO = -0.01412809 eigenvalues EBANDS = -176.93472644 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82574849 eV energy without entropy = -8.81162039 energy(sigma->0) = -8.81868444 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 5( 3) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0207 SETDIJ: cpu time 0.0040: real time 0.0059 EDDIAG: cpu time 0.0760: real time 0.1735 RMM-DIIS: cpu time 0.0320: real time 0.0695 ORTHCH: cpu time 0.0080: real time 0.0158 DOS: cpu time 0.0040: real time 0.0064 -------------------------------------------- LOOP: cpu time 0.1360: real time 0.2918 eigenvalue-minimisations : 332 total energy-change (2. order) : 0.2213038E-04 (-0.8091315E-05) number of electron 33.0000028 magnetization 0.0002161 augmentation part 12.1743060 magnetization 0.0000672 DIPCOR: dipole corrections for dipol direction 3 min pos 114, dipolmoment 0.000000 0.000000 -0.000127 electrons x Angstroem Tr[quadrupol] -53.216770 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion 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FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 101.06256 101.06256 101.06256 Ewald 7728.47916 7728.47916 -9586.85988 0.00000 0.00000 -0.00000 Hartree 8415.27805 8415.27805 -8142.41759 -0.00000 -0.00000 -0.00000 E(xc) -148.00088 -148.00088 -148.63044 0.00000 -0.00000 -0.00000 Local -16529.89742-16529.89742 17340.60311 -0.00000 0.00000 -0.00000 n-local -161.55215 -149.02169 -154.88891 4.61714 -0.00000 -0.00000 augment 128.32944 128.32944 129.04983 0.00000 -0.00000 -0.00000 Kinetic 460.21131 456.19400 461.66325 2.30047 -0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.83335 -1.83335 -0.41808 0.00000 0.00000 0.00000 in kB -17.61195 -17.61195 -4.01621 0.00000 0.00000 0.00000 external pressure = -13.08 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors 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WAVPRE: cpu time 0.0040: real time 0.0070 FEWALD: cpu time 0.0000: real time 0.0007 ORTHCH: cpu time 0.0080: real time 0.0192 LOOP+: cpu time 0.5920: real time 1.1867 --------------------------------------- Iteration 6( 1) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0186 SETDIJ: cpu time 0.0040: real time 0.0085 EDDAV: cpu time 0.1040: real time 0.2248 DOS: cpu time 0.0000: real time 0.0057 CHARGE: cpu time 0.0120: real time 0.0141 MIXING: cpu time 0.0000: real time 0.0032 -------------------------------------------- LOOP: cpu time 0.1320: real time 0.2749 eigenvalue-minimisations : 576 total energy-change (2. order) :-0.2524516E-03 (-0.6287426E-02) number of electron 33.0000028 magnetization 0.0001978 augmentation part 12.1739806 magnetization 0.0000634 DIPCOR: dipole corrections for dipol direction 3 min pos 110, dipolmoment 0.000000 0.000000 -0.000136 electrons x Angstroem Tr[quadrupol] -53.216840 energy correction for charged system 0.000000 eV 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0.000 0.000 -0.000 0.000 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- total charge # of ion s p d tot ------------------------------------------ 1 0.529 0.211 8.784 9.524 2 0.530 0.215 8.784 9.529 3 0.513 0.306 8.761 9.580 -------------------------------------------------- tot 1.572 0.733 26.329 28.634 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 0.000 -0.000 0.000 3 0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.000 0.000 0.000 0.000 CHARGE: cpu time 0.0080: real time 0.0142 FORLOC: cpu time 0.0000: real time 0.0006 FORNL : cpu time 0.0200: real time 0.0225 STRESS: cpu time 0.0840: real time 0.1678 FORCOR: cpu time 0.0120: real time 0.0212 FORHAR: cpu time 0.0040: real time 0.0025 MIXING: cpu time 0.0000: real time 0.0031 OFIELD: cpu time 0.0000: real time 0.0000 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 101.06256 101.06256 101.06256 Ewald 7732.40553 7732.40553 -9591.00891 0.00000 -0.00000 0.00000 Hartree 8419.30074 8419.30074 -8146.55078 -0.00000 -0.00000 -0.00000 E(xc) -148.00446 -148.00446 -148.63400 -0.00000 -0.00000 0.00000 Local -16537.86723-16537.86723 17348.88827 0.00000 0.00000 0.00000 n-local -161.52877 -149.02440 -154.88065 4.62036 -0.00000 -0.00000 augment 128.32820 128.32820 129.04514 0.00000 0.00000 0.00000 Kinetic 460.22288 456.20009 461.66765 2.29947 -0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.83977 -1.83977 -0.41074 0.00000 0.00000 0.00000 in kB -17.67366 -17.67366 -3.94573 0.00000 0.00000 0.00000 external pressure = -13.10 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 166.78 direct lattice vectors reciprocal lattice vectors 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 19.171300000 0.000000000 0.000000000 0.052161304 length of vectors 2.949500000 2.949500000 19.171300000 0.339040515 0.339040515 0.052161304 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.105E-13 -.285E-13 0.165E+04 -.163E-13 0.937E-15 -.165E+04 0.000E+00 -.165E-23 -.326E-01 -.179E-13 0.253E-13 0.649E-01 0.112E-13 0.391E-12 -.165E+04 -.610E-15 -.968E-14 0.165E+04 0.331E-23 0.000E+00 0.108E+00 -.491E-14 0.148E-14 -.585E-01 0.142E-12 0.156E-12 0.628E+00 0.161E-14 0.411E-14 -.769E+00 0.000E+00 0.662E-23 -.538E-02 -.456E-17 0.179E-13 0.672E-01 ----------------------------------------------------------------------------------------------- 0.143E-12 0.518E-12 -.139E+00 -.153E-13 -.463E-14 -.114E-12 0.331E-23 0.496E-23 0.700E-01 -.228E-13 0.447E-13 0.735E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 0.000000 0.134356 0.00000 -0.00000 4.12894 0.000000 -0.000000 -0.053739 1.47475 1.47475 2.07716 0.000000 0.000000 -0.080617 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.004998 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -8.82599169 eV energy without entropy= -8.81174967 energy(sigma->0) = -8.81887068 d Force = 0.2760944E-03[ 0.275E-03, 0.277E-03] d Energy = 0.2653331E-03 0.108E-04 d Force =-0.3703700E+01[-0.370E+01,-0.370E+01] d Ewald =-0.3703700E+01 0.106E-06 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0120: real time 0.0303 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) -1.83977 0.00000 0.00000 0.00000 -1.83977 0.00000 0.00000 0.00000 -0.41074 FORCES: max atom, RMS 0.080617 0.055937 FORCE total and by dimension 0.096886 0.080617 Stress total and by dimension 2.634053 1.839773 Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.136E-03 g(Stress)= 0.000E+00 retain information from N= 1 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 0.5771 eigenvalue spectrum of G is 0.5771 -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0040: real time 0.0066 FEWALD: cpu time 0.0000: real time 0.0009 ORTHCH: cpu time 0.0080: real time 0.0189 LOOP+: cpu time 0.4320: real time 0.8736 --------------------------------------- Iteration 7( 1) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0187 SETDIJ: cpu time 0.0000: real time 0.0088 EDDAV: cpu time 0.1080: real time 0.2242 DOS: cpu time 0.0040: real time 0.0052 CHARGE: cpu time 0.0080: real time 0.0144 MIXING: cpu time 0.0000: real time 0.0031 -------------------------------------------- LOOP: cpu time 0.1320: real time 0.2743 eigenvalue-minimisations : 576 total energy-change (2. order) :-0.5255497E-03 (-0.4373615E-01) number of electron 33.0000027 magnetization 0.0001663 augmentation part 12.1729036 magnetization 0.0000678 DIPCOR: dipole corrections for dipol direction 3 min pos 109, dipolmoment 0.000000 0.000000 -0.000415 electrons x Angstroem Tr[quadrupol] -53.216437 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.012888 eV (added to PSCEN) Broyden mixing: rms(total) = 0.19559E-02 rms(broyden)= 0.19517E-02 rms(prec ) = 0.23532E-02 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.07544345 Ewald energy TEWEN = 5883.68711761 -Hartree energ DENC = -8701.87803358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.07947560 PAW double counting = 2235.26446217 -2171.13492416 entropy T*S EENTRO = -0.01442134 eigenvalues EBANDS = -177.05716665 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82652649 eV energy without entropy = -8.81210515 energy(sigma->0) = -8.81931582 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 2) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0162 SETDIJ: cpu time 0.0040: real time 0.0057 EDDIAG: cpu time 0.0800: real time 0.1751 RMM-DIIS: cpu time 0.0440: real time 0.0715 ORTHCH: cpu time 0.0080: real time 0.0252 DOS: cpu time 0.0000: real time 0.0066 CHARGE: cpu time 0.0120: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0036 -------------------------------------------- LOOP: cpu time 0.1600: real time 0.3181 eigenvalue-minimisations : 557 total energy-change (2. order) :-0.1688846E-03 (-0.1718724E-03) number of electron 33.0000027 magnetization 0.0001604 augmentation part 12.1734993 magnetization 0.0000665 DIPCOR: dipole corrections for dipol direction 3 min pos 109, dipolmoment 0.000000 0.000000 0.000241 electrons x Angstroem Tr[quadrupol] -53.215497 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.007476 eV (added to PSCEN) Broyden mixing: rms(total) = 0.20572E-02 rms(broyden)= 0.20566E-02 rms(prec ) = 0.23815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4476 0.4476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.05508006 Ewald energy TEWEN = 5883.68711761 -Hartree energ DENC = -8701.85965086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.07833276 PAW double counting = 2235.43147588 -2171.31059848 entropy T*S EENTRO = -0.01441587 eigenvalues EBANDS = -177.04555688 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82669537 eV energy without entropy = -8.81227950 energy(sigma->0) = -8.81948744 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 7( 3) --------------------------------------- POTLOK: 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charge # of ion s p d tot ------------------------------------------ 1 0.529 0.212 8.784 9.525 2 0.530 0.216 8.784 9.530 3 0.514 0.307 8.761 9.582 -------------------------------------------------- tot 1.573 0.735 26.329 28.637 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.000 0.000 0.000 0.000 CHARGE: cpu time 0.0120: real time 0.0144 FORLOC: cpu time 0.0000: real time 0.0004 FORNL : cpu time 0.0160: real time 0.0221 STRESS: cpu time 0.0840: real time 0.1684 FORCOR: cpu time 0.0120: real time 0.0211 FORHAR: cpu time 0.0000: real time 0.0025 MIXING: cpu time 0.0000: real time 0.0027 OFIELD: cpu time 0.0000: real time 0.0000 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 101.06256 101.06256 101.06256 Ewald 7742.88671 7742.88671 -9602.08679 0.00000 0.00000 0.00000 Hartree 8429.31103 8429.31103 -8156.82381 -0.00000 -0.00000 -0.00000 E(xc) -148.01221 -148.01221 -148.64180 0.00000 -0.00000 0.00000 Local -16558.37669-16558.37669 17370.23843 0.00000 -0.00000 -0.00000 n-local -161.44230 -149.00250 -154.82259 4.62612 -0.00000 -0.00000 augment 128.33092 128.33092 129.04134 -0.00000 0.00000 0.00000 Kinetic 460.24412 456.20866 461.66874 2.29565 -0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.79370 -1.79370 -0.36393 0.00000 0.00000 0.00000 in kB -17.23105 -17.23105 -3.49608 0.00000 0.00000 0.00000 external pressure = -12.65 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 166.78 direct lattice vectors reciprocal lattice vectors 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 19.171300000 0.000000000 0.000000000 0.052161304 length of vectors 2.949500000 2.949500000 19.171300000 0.339040515 0.339040515 0.052161304 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.127E-13 -.131E-12 0.165E+04 -.132E-13 -.644E-14 -.165E+04 0.000E+00 0.662E-23 -.362E-01 -.413E-14 0.157E-13 0.152E-01 -.807E-14 0.299E-12 -.165E+04 -.149E-13 0.411E-14 0.165E+04 0.000E+00 0.000E+00 0.117E+00 0.236E-14 -.886E-14 -.150E+00 0.136E-12 0.140E-12 0.666E+00 0.127E-13 -.230E-14 -.632E+00 -.496E-23 0.000E+00 0.935E-02 0.584E-14 -.392E-14 -.109E+00 ----------------------------------------------------------------------------------------------- 0.115E-12 0.308E-12 0.167E+00 -.153E-13 -.463E-14 0.000E+00 -.496E-23 0.662E-23 0.901E-01 0.407E-14 0.297E-14 -.243E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 0.000000 -0.000000 0.113682 0.00000 -0.00000 4.12297 0.000000 -0.000000 -0.043947 1.47475 1.47475 2.07210 0.000000 0.000000 -0.069735 ----------------------------------------------------------------------------------- total drift: 0.000000 0.000000 0.014172 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -8.82668835 eV energy without entropy= -8.81226531 energy(sigma->0) = -8.81947683 d Force = 0.6722915E-03[ 0.615E-03, 0.729E-03] d Energy = 0.6966560E-03-0.244E-04 d Force =-0.9884492E+01[-0.989E+01,-0.988E+01] d Ewald =-0.9884494E+01 0.194E-05 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0160: real time 0.0307 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) -1.79370 0.00000 0.00000 0.00000 -1.79370 0.00000 0.00000 0.00000 -0.36393 FORCES: max atom, RMS 0.069735 0.047590 FORCE total and by dimension 0.082428 0.069735 Stress total and by dimension 2.562647 1.793699 Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.983E-04 g(Stress)= 0.000E+00 retain information from N= 1 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 36.6241 eigenvalue spectrum of G is 36.6241 -------------------------------------------------------------------------------------------------------- WAVPRE: cpu time 0.0000: real time 0.0068 FEWALD: cpu time 0.0000: real time 0.0008 ORTHCH: cpu time 0.0080: real time 0.0196 LOOP+: cpu time 0.5840: real time 1.1795 --------------------------------------- Iteration 8( 1) --------------------------------------- POTLOK: cpu time 0.0160: real time 0.0185 SETDIJ: cpu time 0.0000: real time 0.0085 EDDAV: cpu time 0.1080: real time 0.2216 DOS: cpu time 0.0000: real time 0.0050 CHARGE: cpu time 0.0120: real time 0.0141 MIXING: cpu time 0.0000: real time 0.0032 -------------------------------------------- LOOP: cpu time 0.1360: real time 0.2709 eigenvalue-minimisations : 576 total energy-change (2. order) : 0.3513476E-02 (-0.1348277E+01) number of electron 33.0000031 magnetization 0.0001435 augmentation part 12.1622603 magnetization 0.0000440 DIPCOR: dipole corrections for dipol direction 3 min pos 109, dipolmoment 0.000000 0.000000 0.000078 electrons x Angstroem Tr[quadrupol] -53.215421 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.002353 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11529E-01 rms(broyden)= 0.11509E-01 rms(prec ) = 0.12378E-01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06020256 Ewald energy TEWEN = 5938.38773671 -Hartree energ DENC = -8756.31205821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.13738844 PAW double counting = 2235.54250322 -2171.42583553 entropy T*S EENTRO = -0.01538043 eigenvalues EBANDS = -177.34925906 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82318190 eV energy without entropy = -8.80780147 energy(sigma->0) = -8.81549168 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 2) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0165 SETDIJ: cpu time 0.0000: real time 0.0057 EDDIAG: cpu time 0.0840: real time 0.1796 RMM-DIIS: cpu time 0.0520: real time 0.0788 ORTHCH: cpu time 0.0040: real time 0.0187 DOS: cpu time 0.0000: real time 0.0061 CHARGE: cpu time 0.0120: real time 0.0144 MIXING: cpu time 0.0000: real time 0.0039 -------------------------------------------- LOOP: cpu time 0.1640: real time 0.3237 eigenvalue-minimisations : 578 total energy-change (2. order) :-0.6222811E-02 (-0.6415627E-02) number of electron 33.0000031 magnetization 0.0001391 augmentation part 12.1719488 magnetization 0.0000443 DIPCOR: dipole corrections for dipol direction 3 min pos 115, dipolmoment 0.000000 0.000000 -0.000503 electrons x Angstroem Tr[quadrupol] -53.215085 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction 0.004453 eV (added to PSCEN) Broyden mixing: rms(total) = 0.11288E-01 rms(broyden)= 0.11284E-01 rms(prec ) = 0.13245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5196 0.5196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06700888 Ewald energy TEWEN = 5938.38773671 -Hartree energ DENC = -8756.04564686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.12713337 PAW double counting = 2236.11775199 -2172.03714992 entropy T*S EENTRO = -0.01538504 eigenvalues EBANDS = -177.58237423 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82940471 eV energy without entropy = -8.81401967 energy(sigma->0) = -8.82171219 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 3) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0164 SETDIJ: cpu time 0.0000: real time 0.0057 EDDIAG: cpu time 0.0840: real time 0.1803 RMM-DIIS: cpu time 0.0440: real time 0.0713 ORTHCH: cpu time 0.0040: real time 0.0184 DOS: cpu time 0.0000: real time 0.0069 CHARGE: cpu time 0.0120: real time 0.0146 MIXING: cpu time 0.0000: real time 0.0042 -------------------------------------------- LOOP: cpu time 0.1560: real time 0.3178 eigenvalue-minimisations : 565 total energy-change (2. order) : 0.1806464E-03 (-0.1601224E-03) number of electron 33.0000031 magnetization 0.0001358 augmentation part 12.1716934 magnetization 0.0000493 DIPCOR: dipole corrections for dipol direction 3 min pos 115, dipolmoment 0.000000 0.000000 0.000867 electrons x Angstroem Tr[quadrupol] -53.213611 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.007672 eV (added to PSCEN) Broyden mixing: rms(total) = 0.10486E-01 rms(broyden)= 0.10485E-01 rms(prec ) = 0.11510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6909 0.6909 0.6909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.05488281 Ewald energy TEWEN = 5938.38773671 -Hartree energ DENC = -8756.04885677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.12874457 PAW double counting = 2236.44890045 -2172.37781800 entropy T*S EENTRO = -0.01543106 eigenvalues EBANDS = -177.55890318 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82922406 eV energy without entropy = -8.81379301 energy(sigma->0) = -8.82150853 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 4) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0173 SETDIJ: cpu time 0.0000: real time 0.0059 EDDIAG: cpu time 0.0880: real time 0.1772 RMM-DIIS: cpu time 0.0320: real time 0.0678 ORTHCH: cpu time 0.0080: real time 0.0171 DOS: cpu time 0.0040: real time 0.0069 CHARGE: cpu time 0.0120: real time 0.0142 MIXING: cpu time 0.0000: real time 0.0042 -------------------------------------------- LOOP: cpu time 0.1560: real time 0.3107 eigenvalue-minimisations : 340 total energy-change (2. order) : 0.1461998E-03 (-0.7646302E-05) number of electron 33.0000031 magnetization 0.0001111 augmentation part 12.1715543 magnetization 0.0000268 DIPCOR: dipole corrections for dipol direction 3 min pos 115, dipolmoment 0.000000 0.000000 0.000182 electrons x Angstroem Tr[quadrupol] -53.213500 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.001614 eV (added to PSCEN) Broyden mixing: rms(total) = 0.91739E-02 rms(broyden)= 0.91738E-02 rms(prec ) = 0.10276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2663 1.6130 1.6130 0.5728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 101.06094165 Ewald energy TEWEN = 5938.38773671 -Hartree energ DENC = -8756.04898006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.12952936 PAW double counting = 2236.60826972 -2172.54291995 entropy T*S EENTRO = -0.01545923 eigenvalues EBANDS = -177.55971648 atomic energy EATOM = 2778.15152041 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -8.82907786 eV energy without entropy = -8.81361863 energy(sigma->0) = -8.82134824 -------------------------------------------------------------------------------------------------------- --------------------------------------- Iteration 8( 5) --------------------------------------- POTLOK: cpu time 0.0120: real time 0.0168 SETDIJ: cpu time 0.0000: real time 0.0056 EDDIAG: cpu time 0.0840: real time 0.1809 RMM-DIIS: cpu time 0.0440: real time 0.0721 ORTHCH: cpu time 0.0080: real time 0.0186 DOS: cpu time 0.0000: real time 0.0076 CHARGE: cpu time 0.0080: real time 0.0145 MIXING: cpu time 0.0000: real time 0.0044 -------------------------------------------- LOOP: cpu time 0.1560: real time 0.3204 eigenvalue-minimisations : 576 total energy-change (2. order) : 0.2645856E-03 (-0.2339596E-03) number of electron 33.0000031 magnetization 0.0001078 augmentation part 12.1700086 magnetization 0.0000371 DIPCOR: dipole corrections for dipol direction 3 min pos 116, dipolmoment 0.000000 0.000000 0.000618 electrons x Angstroem Tr[quadrupol] -53.212953 energy correction for charged system 0.000000 eV dipol+quadrupol energy correction -0.000000 eV added-field ion interaction -0.003264 eV (added to PSCEN) Broyden mixing: rms(total) = 0.33024E-02 rms(broyden)= 0.33022E-02 rms(prec ) = 0.39542E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1115 1.9270 1.0018 1.0018 0.5156 Free energy of the ion-electron system (eV) 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1.578 0.747 26.330 28.655 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.000 0.000 0.000 0.000 CHARGE: cpu time 0.0120: real time 0.0141 FORLOC: cpu time 0.0000: real time 0.0004 FORNL : cpu time 0.0160: real time 0.0226 STRESS: cpu time 0.0840: real time 0.1684 FORCOR: cpu time 0.0120: real time 0.0211 FORHAR: cpu time 0.0000: real time 0.0023 MIXING: cpu time 0.0000: real time 0.0041 OFIELD: cpu time 0.0000: real time 0.0000 FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 101.06256 101.06256 101.06256 Ewald 7800.94733 7800.94733 -9663.50744 -0.00000 0.00000 -0.00000 Hartree 8485.51939 8485.51939 -8214.56611 -0.00000 -0.00000 -0.00000 E(xc) -148.06260 -148.06260 -148.69246 0.00000 -0.00000 -0.00000 Local -16672.81698-16672.81698 17489.39395 0.00000 -0.00000 -0.00000 n-local -160.94498 -148.87867 -154.51046 4.66258 0.00000 0.00000 augment 128.31884 128.31884 128.99381 -0.00000 0.00000 0.00000 Kinetic 460.37642 456.26247 461.68942 2.27584 -0.00000 -0.00000 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.62383 -1.62383 -0.13674 0.00000 0.00000 -0.00000 in kB -15.59921 -15.59921 -1.31357 0.00000 0.00000 -0.00000 external pressure = -10.84 kB Pullay stress = 0.00 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 166.78 direct lattice vectors reciprocal lattice vectors 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 2.949500000 0.000000000 0.000000000 0.339040515 0.000000000 0.000000000 0.000000000 19.171300000 0.000000000 0.000000000 0.052161304 length of vectors 2.949500000 2.949500000 19.171300000 0.339040515 0.339040515 0.052161304 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.880E-14 -.197E-12 0.166E+04 0.432E-15 -.226E-14 -.166E+04 0.000E+00 0.000E+00 -.674E-01 0.189E-13 -.251E-13 -.663E-01 -.865E-14 0.139E-13 -.166E+04 -.723E-14 0.177E-14 0.166E+04 0.000E+00 0.827E-24 0.178E-01 0.109E-13 -.129E-13 0.258E+00 0.135E-12 0.156E-12 -.153E+00 -.854E-14 -.415E-14 0.569E-01 -.517E-25 0.000E+00 -.314E-01 0.705E-14 -.297E-13 0.125E+00 ----------------------------------------------------------------------------------------------- 0.118E-12 -.271E-13 -.259E+00 -.153E-13 -.463E-14 0.114E-12 -.517E-25 0.827E-24 -.810E-01 0.369E-13 -.677E-13 0.316E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 0.00000 0.00000 0.00000 -0.000000 -0.000000 0.021942 0.00000 -0.00000 4.08994 0.000000 -0.000000 -0.027801 1.47475 1.47475 2.04390 -0.000000 0.000000 0.005859 ----------------------------------------------------------------------------------- total drift: 0.000000 -0.000000 -0.024117 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -8.82877224 eV energy without entropy= -8.81325343 energy(sigma->0) = -8.82101284 d Force = 0.2085621E-02[ 0.753E-03, 0.342E-02] d Energy = 0.2083896E-02 0.173E-05 d Force =-0.5470027E+02[-0.548E+02,-0.546E+02] d Ewald =-0.5470062E+02 0.345E-03 -------------------------------------------------------------------------------------------------------- POTLOK: cpu time 0.0160: real time 0.0299 -------------------------------------------------------------------------------------------------------- stress matrix after NEB project (eV) -1.62383 0.00000 -0.00000 0.00000 -1.62383 0.00000 -0.00000 0.00000 -0.13674 FORCES: max atom, RMS 0.027801 0.016404 FORCE total and by dimension 0.028412 0.027801 Stress total and by dimension 2.300509 1.623830 Quasi-Newton relaxation of ions (Broydens 2nd method) g(Force) = 0.117E-04 g(Stress)= 0.000E+00 retain information from N= 1 steps eigenvalues of (default step * inverse Hessian matrix) average eigenvalue of G= 30.8192 eigenvalue spectrum of G is 30.8192 -------------------------------------------------------------------------------------------------------- reached required accuracy - stopping structural energy minimisation writing wavefunctions LOOP+: cpu time 1.1041: real time 2.3132 4ORBIT: cpu time 0.0000: real time 0.0000 total charge # of ion s p d tot ------------------------------------------ 1 0.532 0.217 8.784 9.533 2 0.531 0.217 8.784 9.532 3 0.515 0.313 8.762 9.590 -------------------------------------------------- tot 1.578 0.747 26.330 28.655 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.000 0.000 0.000 2 0.000 0.000 0.000 0.000 3 0.000 0.000 0.000 0.000 -------------------------------------------------- tot 0.000 0.000 0.000 0.000 total amount of memory used by VASP MPI-rank0 36170. kBytes ======================================================================= base : 30000. kBytes nonl-proj : 2779. kBytes fftplans : 408. kBytes grid : 2291. kBytes one-center: 93. kBytes wavefun : 599. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 9.429 User time (sec): 8.989 System time (sec): 0.440 Elapsed time (sec): 19.100 Maximum memory used (kb): 78116. Average memory used (kb): 0. Minor page faults: 42371 Major page faults: 0 Voluntary context switches: 3034