vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.20 03:09:46 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.305 0.768 0.542- 6 1.57 4 1.58 5 1.58 3 1.82 2 0.305 0.365 0.504- 8 1.58 10 1.58 11 1.59 7 1.60 3 0.403 0.614 0.550- 9 1.36 1 1.82 4 0.316 0.834 0.399- 1 1.58 5 0.375 0.855 0.655- 1 1.58 6 0.154 0.744 0.577- 1 1.57 7 0.206 0.468 0.577- 2 1.60 8 0.363 0.272 0.619- 2 1.58 9 0.524 0.648 0.499- 3 1.36 10 0.210 0.294 0.400- 2 1.58 11 0.426 0.415 0.413- 2 1.59 12 0.638 0.295 0.511- LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.305175590 0.768479630 0.542496670 0.304991450 0.365401420 0.504469300 0.402699640 0.614478170 0.550351430 0.316374180 0.834244230 0.399293450 0.375271690 0.854731720 0.654978160 0.153891650 0.743594140 0.577029380 0.206026920 0.468267390 0.576978410 0.362533750 0.272456660 0.618774750 0.524092000 0.647569940 0.498518290 0.209692570 0.293677440 0.400150560 0.425548030 0.414885350 0.412733270 0.638106260 0.294965710 0.511497050 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 2 1 9 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 7 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.30517559 0.76847963 0.54249667 0.30499145 0.36540142 0.50446930 0.40269964 0.61447817 0.55035143 0.31637418 0.83424423 0.39929345 0.37527169 0.85473172 0.65497816 0.15389165 0.74359414 0.57702938 0.20602692 0.46826739 0.57697841 0.36253375 0.27245666 0.61877475 0.52409200 0.64756994 0.49851829 0.20969257 0.29367744 0.40015056 0.42554803 0.41488535 0.41273327 0.63810626 0.29496571 0.51149705 position of ions in cartesian coordinates (Angst): 3.05175590 7.68479630 5.42496670 3.04991450 3.65401420 5.04469300 4.02699640 6.14478170 5.50351430 3.16374180 8.34244230 3.99293450 3.75271690 8.54731720 6.54978160 1.53891650 7.43594140 5.77029380 2.06026920 4.68267390 5.76978410 3.62533750 2.72456660 6.18774750 5.24092000 6.47569940 4.98518290 2.09692570 2.93677440 4.00150560 4.25548030 4.14885350 4.12733270 6.38106260 2.94965710 5.11497050 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2277 Maximum index for augmentation-charges 4056 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.7869421E+03 (-0.2594566E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -6980.33215015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63315054 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01400384 eigenvalues EBANDS = -459.71260437 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 786.94210400 eV energy without entropy = 786.92810016 energy(sigma->0) = 786.93743605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6876789E+03 (-0.6721397E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -6980.33215015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63315054 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00647774 eigenvalues EBANDS = -1147.37104116 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.26318563 eV energy without entropy = 99.26966337 energy(sigma->0) = 99.26534488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 841 total energy-change (2. order) :-0.1612133E+03 (-0.1606826E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -6980.33215015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63315054 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00324340 eigenvalues EBANDS = -1308.59401896 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.95007103 eV energy without entropy = -61.95331443 energy(sigma->0) = -61.95115217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.4381013E+01 (-0.4365768E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -6980.33215015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63315054 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01165697 eigenvalues EBANDS = -1312.98344599 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.33108450 eV energy without entropy = -66.34274147 energy(sigma->0) = -66.33497015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 873 total energy-change (2. order) :-0.8474410E-01 (-0.8462580E-01) number of electron 75.9999686 magnetization augmentation part 12.0785885 magnetization Broyden mixing: rms(total) = 0.20727E+01 rms(broyden)= 0.20687E+01 rms(prec ) = 0.25569E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -6980.33215015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.63315054 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159625 eigenvalues EBANDS = -1313.06812937 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.41582860 eV energy without entropy = -66.42742484 energy(sigma->0) = -66.41969401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) : 0.1856885E+01 (-0.9512333E+01) number of electron 75.9999735 magnetization augmentation part 10.9945751 magnetization Broyden mixing: rms(total) = 0.20010E+01 rms(broyden)= 0.19974E+01 rms(prec ) = 0.26664E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5256 0.5256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7079.59858113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.59881875 PAW double counting = 6547.78056342 -6562.72430361 entropy T*S EENTRO = -0.14470504 eigenvalues EBANDS = -1215.72907510 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.55894344 eV energy without entropy = -64.41423840 energy(sigma->0) = -64.51070843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.3409603E+01 (-0.3733696E+01) number of electron 75.9999709 magnetization augmentation part 11.2986521 magnetization Broyden mixing: rms(total) = 0.10672E+01 rms(broyden)= 0.10629E+01 rms(prec ) = 0.14526E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8472 1.3543 0.3402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7079.57193794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28829020 PAW double counting = 7043.08257040 -7057.03037332 entropy T*S EENTRO = 0.01159692 eigenvalues EBANDS = -1213.18782603 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.14934050 eV energy without entropy = -61.16093743 energy(sigma->0) = -61.15320615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) : 0.1750024E+01 (-0.1578120E+00) number of electron 75.9999728 magnetization augmentation part 11.1042699 magnetization Broyden mixing: rms(total) = 0.54270E+00 rms(broyden)= 0.54073E+00 rms(prec ) = 0.70018E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0190 1.7227 1.0287 0.3057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7088.97653542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.11987384 PAW double counting = 8129.44014325 -8142.63169075 entropy T*S EENTRO = -0.13629761 eigenvalues EBANDS = -1203.47314872 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39931614 eV energy without entropy = -59.26301853 energy(sigma->0) = -59.35388360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.7471081E+00 (-0.4048526E+00) number of electron 75.9999708 magnetization augmentation part 11.2538820 magnetization Broyden mixing: rms(total) = 0.73387E+00 rms(broyden)= 0.73191E+00 rms(prec ) = 0.11380E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0470 2.1642 0.8716 0.8607 0.2916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7091.73080038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.25502258 PAW double counting = 8807.33784063 -8819.80057890 entropy T*S EENTRO = 0.01241326 eigenvalues EBANDS = -1202.47866071 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.14642427 eV energy without entropy = -60.15883753 energy(sigma->0) = -60.15056202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1016 total energy-change (2. order) : 0.5252392E+00 (-0.5017357E+00) number of electron 75.9999725 magnetization augmentation part 11.0147454 magnetization Broyden mixing: rms(total) = 0.13011E+01 rms(broyden)= 0.12953E+01 rms(prec ) = 0.19322E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8357 2.1081 0.9797 0.7060 0.2945 0.0902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7093.94253927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.54771110 PAW double counting = 9101.90019236 -9114.14104412 entropy T*S EENTRO = -0.09774197 eigenvalues EBANDS = -1200.14610244 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.62118508 eV energy without entropy = -59.52344311 energy(sigma->0) = -59.58860442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.9438542E-01 (-0.7150837E+00) number of electron 75.9999708 magnetization augmentation part 11.2345704 magnetization Broyden mixing: rms(total) = 0.64635E+00 rms(broyden)= 0.63837E+00 rms(prec ) = 0.99840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8527 2.1752 1.0470 0.6944 0.6944 0.3208 0.1842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.01750719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53965588 PAW double counting = 9049.98114035 -9062.24424729 entropy T*S EENTRO = 0.05707773 eigenvalues EBANDS = -1200.10125841 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52679966 eV energy without entropy = -59.58387739 energy(sigma->0) = -59.54582557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.1578479E+00 (-0.2231736E-01) number of electron 75.9999722 magnetization augmentation part 11.1372753 magnetization Broyden mixing: rms(total) = 0.18544E+00 rms(broyden)= 0.18144E+00 rms(prec ) = 0.25504E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9165 2.3916 1.4151 1.0171 0.5627 0.5627 0.3078 0.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.11639240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53719140 PAW double counting = 9091.04848039 -9103.25612596 entropy T*S EENTRO = -0.11889746 eigenvalues EBANDS = -1199.72154703 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.36895180 eV energy without entropy = -59.25005433 energy(sigma->0) = -59.32931931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 798 total energy-change (2. order) :-0.2055606E-01 (-0.2682718E-02) number of electron 75.9999719 magnetization augmentation part 11.1663713 magnetization Broyden mixing: rms(total) = 0.11284E+00 rms(broyden)= 0.11208E+00 rms(prec ) = 0.18144E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8633 2.3851 1.5485 1.0081 0.5697 0.5697 0.3197 0.3438 0.1620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7095.13722359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58257650 PAW double counting = 9117.01588199 -9129.16407146 entropy T*S EENTRO = -0.08125494 eigenvalues EBANDS = -1198.86375563 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.38950786 eV energy without entropy = -59.30825292 energy(sigma->0) = -59.36242288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 892 total energy-change (2. order) :-0.1013037E-01 (-0.1093888E-02) number of electron 75.9999716 magnetization augmentation part 11.1875317 magnetization Broyden mixing: rms(total) = 0.27457E+00 rms(broyden)= 0.27425E+00 rms(prec ) = 0.43592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8986 2.3660 1.9113 0.8947 0.8947 0.5771 0.5771 0.3081 0.3975 0.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7095.11645438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57904599 PAW double counting = 9101.59130657 -9113.73170292 entropy T*S EENTRO = -0.04991204 eigenvalues EBANDS = -1198.93026072 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39963823 eV energy without entropy = -59.34972619 energy(sigma->0) = -59.38300088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.1089891E-01 (-0.1474325E-01) number of electron 75.9999729 magnetization augmentation part 11.1001079 magnetization Broyden mixing: rms(total) = 0.48292E+00 rms(broyden)= 0.48104E+00 rms(prec ) = 0.73737E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9037 2.5185 2.0320 1.0511 0.8988 0.6466 0.6466 0.4598 0.1613 0.3114 0.3114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.82531801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58523531 PAW double counting = 9076.47807685 -9088.60344932 entropy T*S EENTRO = -0.14632330 eigenvalues EBANDS = -1199.15709794 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41053714 eV energy without entropy = -59.26421384 energy(sigma->0) = -59.36176271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.2200565E-01 (-0.1629245E-01) number of electron 75.9999715 magnetization augmentation part 11.1860980 magnetization Broyden mixing: rms(total) = 0.27259E+00 rms(broyden)= 0.27002E+00 rms(prec ) = 0.42297E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9048 2.6264 2.1215 1.1519 0.8704 0.8704 0.5913 0.5913 0.1612 0.3654 0.3085 0.2950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7095.30733313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60315083 PAW double counting = 9079.17604408 -9091.30291145 entropy T*S EENTRO = -0.05202782 eigenvalues EBANDS = -1198.76379327 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.38853150 eV energy without entropy = -59.33650368 energy(sigma->0) = -59.37118889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) :-0.1522246E-01 (-0.2402154E-03) number of electron 75.9999716 magnetization augmentation part 11.1852546 magnetization Broyden mixing: rms(total) = 0.26224E+00 rms(broyden)= 0.26214E+00 rms(prec ) = 0.40873E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9308 2.7761 2.1389 1.4062 1.0159 1.0159 0.6210 0.6210 0.1612 0.3896 0.3896 0.3171 0.3171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7095.12694680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58765587 PAW double counting = 9074.09781238 -9086.22404589 entropy T*S EENTRO = -0.05468143 eigenvalues EBANDS = -1198.94188736 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40375396 eV energy without entropy = -59.34907253 energy(sigma->0) = -59.38552681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1108909E-01 (-0.6969923E-03) number of electron 75.9999718 magnetization augmentation part 11.1633922 magnetization Broyden mixing: rms(total) = 0.80098E-01 rms(broyden)= 0.79502E-01 rms(prec ) = 0.12301E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0439 3.0246 2.2857 2.2857 1.1675 1.0984 0.8963 0.6259 0.6259 0.1612 0.3811 0.3811 0.3188 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.94778678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58571122 PAW double counting = 9074.24491079 -9086.37050727 entropy T*S EENTRO = -0.08887636 eigenvalues EBANDS = -1199.07445572 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39266486 eV energy without entropy = -59.30378851 energy(sigma->0) = -59.36303941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 876 total energy-change (2. order) :-0.9952889E-02 (-0.1034298E-02) number of electron 75.9999722 magnetization augmentation part 11.1385305 magnetization Broyden mixing: rms(total) = 0.13501E+00 rms(broyden)= 0.13424E+00 rms(prec ) = 0.20787E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0640 3.6281 2.3760 2.3760 1.1317 1.0395 1.0395 0.6306 0.6306 0.1612 0.4457 0.4457 0.3127 0.3127 0.3658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.69827646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57407561 PAW double counting = 9077.55031634 -9089.67688006 entropy T*S EENTRO = -0.11857145 eigenvalues EBANDS = -1199.29162101 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40261775 eV energy without entropy = -59.28404630 energy(sigma->0) = -59.36309394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.2397953E-03 (-0.2552827E-03) number of electron 75.9999720 magnetization augmentation part 11.1485034 magnetization Broyden mixing: rms(total) = 0.47527E-01 rms(broyden)= 0.47414E-01 rms(prec ) = 0.73992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0676 4.0448 2.4958 2.2918 1.1302 1.1302 1.0691 0.6364 0.6364 0.5531 0.1612 0.4969 0.3859 0.3197 0.3197 0.3428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.71620326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57224903 PAW double counting = 9079.93321736 -9092.06151415 entropy T*S EENTRO = -0.10759551 eigenvalues EBANDS = -1199.28087069 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40237796 eV energy without entropy = -59.29478244 energy(sigma->0) = -59.36651279 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) :-0.1650265E-02 (-0.4515063E-04) number of electron 75.9999720 magnetization augmentation part 11.1532566 magnetization Broyden mixing: rms(total) = 0.75147E-02 rms(broyden)= 0.67875E-02 rms(prec ) = 0.10894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1593 4.7292 2.8924 2.3316 1.5596 1.0690 1.0267 1.0267 0.6381 0.6381 0.7052 0.1612 0.4202 0.3149 0.3149 0.3739 0.3469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.71895456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.57068591 PAW double counting = 9081.16471208 -9093.29433581 entropy T*S EENTRO = -0.10179368 eigenvalues EBANDS = -1199.28268143 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40402822 eV energy without entropy = -59.30223454 energy(sigma->0) = -59.37009699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 793 total energy-change (2. order) :-0.1287509E-02 (-0.6527093E-05) number of electron 75.9999720 magnetization augmentation part 11.1528792 magnetization Broyden mixing: rms(total) = 0.95668E-02 rms(broyden)= 0.95434E-02 rms(prec ) = 0.15049E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2463 5.6728 3.0296 2.2724 2.2057 1.1005 1.1005 1.0266 0.6376 0.6376 0.7870 0.7870 0.1612 0.4183 0.3152 0.3152 0.3755 0.3448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.69911367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56920259 PAW double counting = 9082.38040666 -9094.51151801 entropy T*S EENTRO = -0.10222282 eigenvalues EBANDS = -1199.30040975 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40531573 eV energy without entropy = -59.30309291 energy(sigma->0) = -59.37124146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.3990860E-03 (-0.7881691E-05) number of electron 75.9999719 magnetization augmentation part 11.1546696 magnetization Broyden mixing: rms(total) = 0.60522E-02 rms(broyden)= 0.59689E-02 rms(prec ) = 0.92970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3029 6.3677 3.0513 2.3741 2.3741 1.1919 1.1919 1.0236 1.0236 0.9388 0.6378 0.6378 0.7101 0.1612 0.4187 0.3152 0.3152 0.3743 0.3457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.72053197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56951724 PAW double counting = 9082.29406006 -9094.42594818 entropy T*S EENTRO = -0.09994425 eigenvalues EBANDS = -1199.28120698 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40571482 eV energy without entropy = -59.30577056 energy(sigma->0) = -59.37240006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1875281E-03 (-0.1060234E-04) number of electron 75.9999720 magnetization augmentation part 11.1521771 magnetization Broyden mixing: rms(total) = 0.15017E-01 rms(broyden)= 0.14980E-01 rms(prec ) = 0.23221E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3374 6.8204 3.3308 2.5004 2.2317 1.6108 1.1385 1.0167 1.0167 0.9974 0.6374 0.6374 0.8507 0.6911 0.1612 0.4191 0.3153 0.3153 0.3742 0.3455 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.72041081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56976277 PAW double counting = 9081.75933749 -9093.89095579 entropy T*S EENTRO = -0.10298162 eigenvalues EBANDS = -1199.27899365 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40590234 eV energy without entropy = -59.30292072 energy(sigma->0) = -59.37157514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.7518707E-05 (-0.1528577E-04) number of electron 75.9999719 magnetization augmentation part 11.1552353 magnetization Broyden mixing: rms(total) = 0.10861E-01 rms(broyden)= 0.10780E-01 rms(prec ) = 0.16854E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3608 7.1992 3.6450 2.6507 2.1265 2.1265 1.0980 1.0980 1.0389 1.0389 0.9228 0.6376 0.6376 0.7062 0.1612 0.4185 0.3153 0.3153 0.3740 0.3443 0.3609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.73314246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56970869 PAW double counting = 9081.83899390 -9093.97047275 entropy T*S EENTRO = -0.09920215 eigenvalues EBANDS = -1199.27013436 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40590986 eV energy without entropy = -59.30670771 energy(sigma->0) = -59.37284248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4358017E-04 (-0.5313813E-06) number of electron 75.9999719 magnetization augmentation part 11.1551126 magnetization Broyden mixing: rms(total) = 0.97342E-02 rms(broyden)= 0.97320E-02 rms(prec ) = 0.15186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3554 7.1828 3.7389 2.8000 2.2398 2.2398 1.1837 1.1837 0.9643 0.9643 0.9552 0.6375 0.6375 0.7836 0.6551 0.1612 0.4197 0.3153 0.3153 0.3456 0.3742 0.3661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.73228235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56966166 PAW double counting = 9081.67738648 -9093.80871145 entropy T*S EENTRO = -0.09936982 eigenvalues EBANDS = -1199.27097723 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40595344 eV energy without entropy = -59.30658362 energy(sigma->0) = -59.37283017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) : 0.1496942E-04 (-0.1041711E-05) number of electron 75.9999720 magnetization augmentation part 11.1543191 magnetization Broyden mixing: rms(total) = 0.30562E-02 rms(broyden)= 0.30350E-02 rms(prec ) = 0.47439E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 7.4449 3.9606 2.9108 2.4349 2.1026 1.5881 1.1035 1.1035 1.1282 1.1282 0.6374 0.6374 0.8680 0.7099 0.7099 0.1612 0.4192 0.3153 0.3153 0.3744 0.3455 0.3571 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.72966345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56965590 PAW double counting = 9081.59433954 -9093.72557856 entropy T*S EENTRO = -0.10037050 eigenvalues EBANDS = -1199.27266067 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40593847 eV energy without entropy = -59.30556797 energy(sigma->0) = -59.37248164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.3256184E-04 (-0.1525686E-06) number of electron 75.9999720 magnetization augmentation part 11.1541199 magnetization Broyden mixing: rms(total) = 0.13582E-02 rms(broyden)= 0.13470E-02 rms(prec ) = 0.21113E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4089 7.5902 4.2427 2.9427 2.4368 2.2196 1.8276 1.0817 1.0817 1.0245 1.0245 1.0060 1.0060 0.6374 0.6374 0.6809 0.6809 0.1612 0.4191 0.3153 0.3153 0.3743 0.3455 0.3534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.72981384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56960494 PAW double counting = 9081.57942972 -9093.71060459 entropy T*S EENTRO = -0.10062114 eigenvalues EBANDS = -1199.27230539 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40597104 eV energy without entropy = -59.30534990 energy(sigma->0) = -59.37243066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 535 total energy-change (2. order) :-0.1087135E-04 (-0.4533011E-07) number of electron 75.9999720 magnetization augmentation part 11.1540460 magnetization Broyden mixing: rms(total) = 0.70366E-03 rms(broyden)= 0.69874E-03 rms(prec ) = 0.10795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4383 7.6881 4.4821 2.7956 2.7956 2.4061 1.9102 1.1633 1.1633 1.1202 1.0862 1.0862 0.9142 0.9142 0.6374 0.6374 0.7181 0.7181 0.1612 0.4192 0.3153 0.3153 0.3743 0.3454 0.3531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.72918117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56953264 PAW double counting = 9081.58076440 -9093.71189227 entropy T*S EENTRO = -0.10072345 eigenvalues EBANDS = -1199.27282133 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40598191 eV energy without entropy = -59.30525846 energy(sigma->0) = -59.37240742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 502 total energy-change (2. order) :-0.3069202E-05 (-0.1008915E-06) number of electron 75.9999720 magnetization augmentation part 11.1540460 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1479.52583548 -Hartree energ DENC = -7094.72906831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.56954131 PAW double counting = 9081.62674702 -9093.75787209 entropy T*S EENTRO = -0.10101639 eigenvalues EBANDS = -1199.27265578 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40598498 eV energy without entropy = -59.30496859 energy(sigma->0) = -59.37231285 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 562.56490 2480.07816 -1563.12184 -10.33798 133.25984 -184.47694 Hartree 2329.19731 4299.75548 465.85361 -53.51903 122.90301 -111.73043 E(xc) -407.17027 -407.70255 -408.00616 0.20898 -0.04467 -0.34571 Local -3958.74577 -7895.46131 11.42999 76.96378 -255.23576 284.14526 n-local -301.23797 -309.90081 -300.78492 0.16838 1.27111 0.05263 augment 148.42786 154.43480 149.99355 -1.41651 -0.05161 1.23445 Kinetic 1596.31942 1650.14488 1613.27632 -10.72911 -1.53173 11.09745 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5658797 -8.5727076 -11.2807914 1.3385059 0.5701931 -0.0232819 in kB -16.9284129 -13.7349977 -18.0738283 2.1445238 0.9135505 -0.0373017 external PRESSURE = -16.2457463 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.228E+02 -.321E+02 -.972E+01 -.219E+02 0.316E+02 0.979E+01 -.723E+00 0.721E+00 -.129E+00 -.709E-02 0.109E-01 -.722E-03 0.356E+02 0.527E+02 0.232E+01 -.367E+02 -.554E+02 -.316E+01 0.110E+01 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-.764E-03 -.193E+03 0.306E+02 0.323E+03 0.232E+03 -.179E+02 -.351E+03 -.390E+02 -.125E+02 0.279E+02 0.170E-01 -.261E-01 -.265E-02 -.248E+03 0.103E+03 -.830E+01 0.249E+03 -.104E+03 0.828E+01 -.840E+00 0.234E+00 0.528E-01 0.406E-02 -.503E-02 -.440E-03 ----------------------------------------------------------------------------------------------- 0.538E+01 0.771E+01 -.398E+01 0.000E+00 0.000E+00 -.274E-12 -.540E+01 -.772E+01 0.403E+01 0.380E-01 -.234E-01 -.170E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.05176 7.68480 5.42497 0.106327 0.250266 -0.060782 3.04991 3.65401 5.04469 -0.048313 -0.388418 0.021237 4.02700 6.14478 5.50351 0.214756 0.142709 0.264515 3.16374 8.34244 3.99293 0.080684 0.018007 0.014126 3.75272 8.54732 6.54978 -0.052409 0.203533 0.006588 1.53892 7.43594 5.77029 -0.052444 -0.102580 0.078353 2.06027 4.68267 5.76978 0.124287 0.017292 -0.218562 3.62534 2.72457 6.18775 -0.181304 -0.041705 -0.186585 5.24092 6.47570 4.98518 0.083359 0.171553 -0.027289 2.09693 2.93677 4.00151 -0.031900 -0.384232 0.104802 4.25548 4.14885 4.12733 -0.320845 0.159652 -0.025705 6.38106 2.94966 5.11497 0.077801 -0.046077 0.029301 ----------------------------------------------------------------------------------- total drift: 0.012601 -0.027680 0.035798 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4059849762 eV energy without entropy= -59.3049685889 energy(sigma->0) = -59.37231285 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.638 0.950 0.495 2.082 2 0.610 0.940 0.540 2.090 3 1.085 1.820 0.028 2.933 4 1.477 3.743 0.006 5.226 5 1.477 3.741 0.006 5.225 6 1.477 3.745 0.006 5.229 7 1.476 3.748 0.006 5.229 8 1.476 3.746 0.006 5.228 9 1.497 3.626 0.015 5.139 10 1.474 3.752 0.006 5.233 11 1.479 3.738 0.006 5.223 12 1.495 3.549 0.000 5.045 -------------------------------------------------- tot 15.66 37.10 1.12 53.88 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 206.978 User time (sec): 205.211 System time (sec): 1.768 Elapsed time (sec): 207.316 Maximum memory used (kb): 919000. Average memory used (kb): N/A Minor page faults: 222264 Major page faults: 0 Voluntary context switches: 4895