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 01:41:15 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 0.302 0.748 0.541- 6 1.57 5 1.58 4 1.58 3 1.77 2 0.310 0.414 0.525- 8 1.59 10 1.60 7 1.61 3 1.81 11 2.03 3 0.370 0.585 0.525- 9 1.42 1 1.77 2 1.81 4 0.320 0.821 0.402- 1 1.58 5 0.387 0.822 0.651- 1 1.58 6 0.151 0.738 0.581- 1 1.57 7 0.178 0.460 0.605- 2 1.61 8 0.376 0.307 0.621- 2 1.59 9 0.505 0.616 0.495- 3 1.42 10 0.244 0.349 0.393- 2 1.60 11 0.479 0.387 0.415- 12 1.60 2 2.03 12 0.604 0.327 0.493- 11 1.60 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) 0.301966270 0.747699910 0.540582020 0.309504190 0.413744680 0.524595350 0.369900630 0.584532950 0.524619930 0.320033700 0.821098500 0.401998070 0.386525460 0.822289230 0.650881810 0.150568530 0.737797600 0.581415560 0.177807220 0.459762150 0.604741090 0.376190200 0.306577570 0.621179510 0.505290790 0.615992530 0.495180530 0.244007390 0.348966440 0.393402270 0.478511260 0.386986020 0.415194710 0.604098080 0.327304200 0.493479910 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) 0.30196627 0.74769991 0.54058202 0.30950419 0.41374468 0.52459535 0.36990063 0.58453295 0.52461993 0.32003370 0.82109850 0.40199807 0.38652546 0.82228923 0.65088181 0.15056853 0.73779760 0.58141556 0.17780722 0.45976215 0.60474109 0.37619020 0.30657757 0.62117951 0.50529079 0.61599253 0.49518053 0.24400739 0.34896644 0.39340227 0.47851126 0.38698602 0.41519471 0.60409808 0.32730420 0.49347991 position of ions in cartesian coordinates (Angst): 3.01966270 7.47699910 5.40582020 3.09504190 4.13744680 5.24595350 3.69900630 5.84532950 5.24619930 3.20033700 8.21098500 4.01998070 3.86525460 8.22289230 6.50881810 1.50568530 7.37797600 5.81415560 1.77807220 4.59762150 6.04741090 3.76190200 3.06577570 6.21179510 5.05290790 6.15992530 4.95180530 2.44007390 3.48966440 3.93402270 4.78511260 3.86986020 4.15194710 6.04098080 3.27304200 4.93479910 -------------------------------------------------------------------------------------------------------- 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 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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 2267 Maximum index for augmentation-charges 4059 (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 : 896 total energy-change (2. order) : 0.8084926E+03 (-0.2575344E+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 = 1907.59841749 -Hartree energ DENC = -7411.22221085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46646254 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00240392 eigenvalues EBANDS = -436.16148650 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 808.49264742 eV energy without entropy = 808.49505134 energy(sigma->0) = 808.49344873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1120 total energy-change (2. order) :-0.7014355E+03 (-0.6827243E+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 = 1907.59841749 -Hartree energ DENC = -7411.22221085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46646254 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1137.60082145 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.05716586 eV energy without entropy = 107.05571639 energy(sigma->0) = 107.05668271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1663736E+03 (-0.1659034E+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 = 1907.59841749 -Hartree energ DENC = -7411.22221085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46646254 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01076632 eigenvalues EBANDS = -1303.98372403 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.31641987 eV energy without entropy = -59.32718619 energy(sigma->0) = -59.32000865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.4780635E+01 (-0.4745090E+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 = 1907.59841749 -Hartree energ DENC = -7411.22221085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46646254 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01161678 eigenvalues EBANDS = -1308.76520934 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.09705473 eV energy without entropy = -64.10867151 energy(sigma->0) = -64.10092699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 862 total energy-change (2. order) :-0.8344389E-01 (-0.8330975E-01) number of electron 75.9999962 magnetization augmentation part 11.8376644 magnetization Broyden mixing: rms(total) = 0.20333E+01 rms(broyden)= 0.20247E+01 rms(prec ) = 0.23366E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7411.22221085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.46646254 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159640 eigenvalues EBANDS = -1308.84863285 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.18049862 eV energy without entropy = -64.19209502 energy(sigma->0) = -64.18436408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2941765E+01 (-0.4235104E+01) number of electron 75.9999942 magnetization augmentation part 11.5126541 magnetization Broyden mixing: rms(total) = 0.17818E+01 rms(broyden)= 0.17743E+01 rms(prec ) = 0.24641E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5905 0.5905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7494.73513802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.11474915 PAW double counting = 6461.17628317 -6475.17763639 entropy T*S EENTRO = 0.01159730 eigenvalues EBANDS = -1225.95950977 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.23873329 eV energy without entropy = -61.25033059 energy(sigma->0) = -61.24259905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) : 0.5713147E+00 (-0.7026443E+01) number of electron 75.9999953 magnetization augmentation part 11.0695432 magnetization Broyden mixing: rms(total) = 0.11144E+01 rms(broyden)= 0.11037E+01 rms(prec ) = 0.13095E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8513 1.3857 0.3170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7511.20284199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.22355269 PAW double counting = 6950.38365306 -6964.54897721 entropy T*S EENTRO = 0.02240474 eigenvalues EBANDS = -1209.87613117 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.66741861 eV energy without entropy = -60.68982335 energy(sigma->0) = -60.67488685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.7119928E+00 (-0.1033578E+00) number of electron 75.9999952 magnetization augmentation part 11.0569729 magnetization Broyden mixing: rms(total) = 0.74244E+00 rms(broyden)= 0.74184E+00 rms(prec ) = 0.96982E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0253 0.3747 0.9206 1.7805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7517.01187282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68346102 PAW double counting = 8067.78270206 -8080.90191854 entropy T*S EENTRO = 0.03466337 eigenvalues EBANDS = -1204.87338216 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.95542579 eV energy without entropy = -59.99008916 energy(sigma->0) = -59.96698024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 819 total energy-change (2. order) : 0.7504884E+00 (-0.2849983E+00) number of electron 75.9999955 magnetization augmentation part 11.0866469 magnetization Broyden mixing: rms(total) = 0.41809E+00 rms(broyden)= 0.41774E+00 rms(prec ) = 0.56271E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9929 1.9920 0.9698 0.3575 0.6524 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7519.35256295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.92379407 PAW double counting = 8685.74113330 -8698.14990760 entropy T*S EENTRO = 0.01159768 eigenvalues EBANDS = -1202.70991314 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.20493736 eV energy without entropy = -59.21653504 energy(sigma->0) = -59.20880325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1708170E+00 (-0.8668836E-01) number of electron 75.9999950 magnetization augmentation part 11.1400188 magnetization Broyden mixing: rms(total) = 0.12573E+00 rms(broyden)= 0.12183E+00 rms(prec ) = 0.13746E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9862 2.0260 1.0816 0.3575 0.7329 0.7329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7519.94881388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.94627498 PAW double counting = 8844.75110663 -8856.95593275 entropy T*S EENTRO = 0.02002248 eigenvalues EBANDS = -1202.17769911 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.03412037 eV energy without entropy = -59.05414285 energy(sigma->0) = -59.04079453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.3183659E-01 (-0.2965580E-02) number of electron 75.9999951 magnetization augmentation part 11.1401537 magnetization Broyden mixing: rms(total) = 0.80517E-01 rms(broyden)= 0.80490E-01 rms(prec ) = 0.95845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1972 2.1281 2.1281 1.1344 0.3565 0.8219 0.6141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7520.08851682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.93343704 PAW double counting = 8856.49400635 -8868.63018474 entropy T*S EENTRO = 0.02300287 eigenvalues EBANDS = -1202.12862294 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06595696 eV energy without entropy = -59.08895983 energy(sigma->0) = -59.07362459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.7560685E-02 (-0.3497970E-02) number of electron 75.9999950 magnetization augmentation part 11.1570369 magnetization Broyden mixing: rms(total) = 0.60654E-01 rms(broyden)= 0.59699E-01 rms(prec ) = 0.87498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1408 2.0741 2.0741 1.0575 1.0575 0.3562 0.6873 0.6790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7521.87296993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02378767 PAW double counting = 8850.10771075 -8862.19973205 entropy T*S EENTRO = 0.00795624 eigenvalues EBANDS = -1200.47119161 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07351765 eV energy without entropy = -59.08147389 energy(sigma->0) = -59.07616973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1123 total energy-change (2. order) :-0.5384779E-02 (-0.8069638E-02) number of electron 75.9999951 magnetization augmentation part 11.1241597 magnetization Broyden mixing: rms(total) = 0.13256E+00 rms(broyden)= 0.13147E+00 rms(prec ) = 0.18925E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0883 2.4552 1.8861 1.0243 0.9734 0.9734 0.3550 0.5823 0.4566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7522.20496855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03808861 PAW double counting = 8852.15695491 -8864.24445300 entropy T*S EENTRO = 0.03474099 eigenvalues EBANDS = -1200.19018666 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07890243 eV energy without entropy = -59.11364342 energy(sigma->0) = -59.09048276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1046 total energy-change (2. order) :-0.1499440E-03 (-0.1870538E-01) number of electron 75.9999949 magnetization augmentation part 11.1788493 magnetization Broyden mixing: rms(total) = 0.19420E+00 rms(broyden)= 0.19196E+00 rms(prec ) = 0.27808E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0840 2.4532 1.4904 1.4904 1.4391 0.8697 0.7966 0.6281 0.3567 0.2321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7522.41806383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04645499 PAW double counting = 8856.00879573 -8868.08098830 entropy T*S EENTRO = -0.00589872 eigenvalues EBANDS = -1199.96027352 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07905237 eV energy without entropy = -59.07315365 energy(sigma->0) = -59.07708613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) : 0.1238279E-01 (-0.7074056E-02) number of electron 75.9999951 magnetization augmentation part 11.1450897 magnetization Broyden mixing: rms(total) = 0.14521E-01 rms(broyden)= 0.39900E-02 rms(prec ) = 0.76582E-02 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1092 2.5177 1.9211 1.2999 1.2999 1.0519 0.9430 0.8508 0.6204 0.3567 0.2310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7522.69046719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05903144 PAW double counting = 8859.89819797 -8871.96732588 entropy T*S EENTRO = 0.01661207 eigenvalues EBANDS = -1199.71363926 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.06666958 eV energy without entropy = -59.08328165 energy(sigma->0) = -59.07220694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.9276697E-02 (-0.1058795E-03) number of electron 75.9999950 magnetization augmentation part 11.1480323 magnetization Broyden mixing: rms(total) = 0.18725E-01 rms(broyden)= 0.18708E-01 rms(prec ) = 0.27550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 2.4125 2.4125 1.5152 1.5152 1.0391 1.0391 0.3567 0.8356 0.8356 0.6252 0.2301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7522.87365959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05793725 PAW double counting = 8856.09068023 -8868.15852550 entropy T*S EENTRO = 0.01370927 eigenvalues EBANDS = -1199.53700921 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07594628 eV energy without entropy = -59.08965554 energy(sigma->0) = -59.08051603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 844 total energy-change (2. order) :-0.1385995E-02 (-0.1915462E-04) number of electron 75.9999950 magnetization augmentation part 11.1478845 magnetization Broyden mixing: rms(total) = 0.15941E-01 rms(broyden)= 0.15933E-01 rms(prec ) = 0.23243E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1821 2.5865 2.5865 1.6701 1.1960 1.1960 1.0862 0.9457 0.9457 0.3567 0.7595 0.6263 0.2302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7523.05131733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05565776 PAW double counting = 8852.49440391 -8864.55859805 entropy T*S EENTRO = 0.01392433 eigenvalues EBANDS = -1199.36232417 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07733227 eV energy without entropy = -59.09125661 energy(sigma->0) = -59.08197372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 803 total energy-change (2. order) :-0.5282184E-03 (-0.1213131E-03) number of electron 75.9999951 magnetization augmentation part 11.1434525 magnetization Broyden mixing: rms(total) = 0.92858E-02 rms(broyden)= 0.89138E-02 rms(prec ) = 0.12852E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 3.3141 2.5040 1.7084 1.7084 1.3032 1.0929 1.0929 0.3567 1.0068 0.7991 0.7991 0.6248 0.2302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7523.19226608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05849003 PAW double counting = 8853.03110091 -8865.09646204 entropy T*S EENTRO = 0.01732089 eigenvalues EBANDS = -1199.22696548 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07786049 eV energy without entropy = -59.09518138 energy(sigma->0) = -59.08363412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.5328707E-03 (-0.1481291E-04) number of electron 75.9999951 magnetization augmentation part 11.1446786 magnetization Broyden mixing: rms(total) = 0.23008E-02 rms(broyden)= 0.22929E-02 rms(prec ) = 0.31851E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3135 3.9465 2.5422 2.1550 1.3650 1.3650 0.3567 1.0333 1.0333 1.0607 1.0607 0.8225 0.7919 0.6253 0.2302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7523.28862804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05858019 PAW double counting = 8852.82926694 -8864.89597793 entropy T*S EENTRO = 0.01633799 eigenvalues EBANDS = -1199.12889379 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07839336 eV energy without entropy = -59.09473135 energy(sigma->0) = -59.08383936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 611 total energy-change (2. order) :-0.1303848E-03 (-0.4137617E-05) number of electron 75.9999951 magnetization augmentation part 11.1453904 magnetization Broyden mixing: rms(total) = 0.22317E-02 rms(broyden)= 0.21860E-02 rms(prec ) = 0.32937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 4.7546 2.4869 2.4869 1.4078 1.4078 1.3022 1.3022 0.3567 1.0209 1.0209 0.6249 0.9220 0.7866 0.7866 0.2302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7523.31136490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05802074 PAW double counting = 8853.52350430 -8865.59039702 entropy T*S EENTRO = 0.01577180 eigenvalues EBANDS = -1199.10497994 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07852375 eV energy without entropy = -59.09429554 energy(sigma->0) = -59.08378101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.1063593E-03 (-0.9666202E-06) number of electron 75.9999951 magnetization augmentation part 11.1455434 magnetization Broyden mixing: rms(total) = 0.33357E-02 rms(broyden)= 0.33300E-02 rms(prec ) = 0.48364E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 5.7388 2.6421 2.5791 1.9092 1.4029 1.4029 1.0306 1.0306 0.3567 1.0558 1.0558 0.6250 0.9047 0.7991 0.7991 0.2302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7523.32727771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05780667 PAW double counting = 8854.08267895 -8866.14989636 entropy T*S EENTRO = 0.01563997 eigenvalues EBANDS = -1199.08850291 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07863010 eV energy without entropy = -59.09427007 energy(sigma->0) = -59.08384343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 601 total energy-change (2. order) :-0.4010025E-04 (-0.8845610E-06) number of electron 75.9999951 magnetization augmentation part 11.1452420 magnetization Broyden mixing: rms(total) = 0.15557E-02 rms(broyden)= 0.15490E-02 rms(prec ) = 0.22484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5582 6.5618 3.0319 2.5197 2.2585 1.4893 1.4893 0.3567 1.1330 1.1330 1.0712 1.0712 1.0219 0.6249 0.8963 0.8002 0.8002 0.2302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7523.33244755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05767313 PAW double counting = 8854.05511969 -8866.12238750 entropy T*S EENTRO = 0.01588627 eigenvalues EBANDS = -1199.08343552 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07867021 eV energy without entropy = -59.09455648 energy(sigma->0) = -59.08396563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.3756813E-04 (-0.4861525E-06) number of electron 75.9999951 magnetization augmentation part 11.1450569 magnetization Broyden mixing: rms(total) = 0.44522E-03 rms(broyden)= 0.42090E-03 rms(prec ) = 0.61214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5740 6.9486 3.2395 2.4022 2.4022 1.5610 1.3065 1.3065 1.1255 1.1255 0.3567 1.0885 1.0885 1.0187 0.6249 0.9247 0.7910 0.7910 0.2302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7523.33336842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05750708 PAW double counting = 8853.94508690 -8866.01226148 entropy T*S EENTRO = 0.01605407 eigenvalues EBANDS = -1199.08264720 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07870777 eV energy without entropy = -59.09476185 energy(sigma->0) = -59.08405913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 470 total energy-change (2. order) :-0.1199803E-04 (-0.1467509E-06) number of electron 75.9999951 magnetization augmentation part 11.1449393 magnetization Broyden mixing: rms(total) = 0.26454E-03 rms(broyden)= 0.24719E-03 rms(prec ) = 0.35578E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6066 7.2696 3.5226 2.4088 2.4088 1.5333 1.5333 1.2948 1.2948 1.3175 0.3567 1.0661 1.0661 1.0606 1.0606 0.6249 0.8826 0.7966 0.7966 0.2302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7523.33604435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05756742 PAW double counting = 8853.94590849 -8866.01307233 entropy T*S EENTRO = 0.01613551 eigenvalues EBANDS = -1199.08013579 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07871977 eV energy without entropy = -59.09485529 energy(sigma->0) = -59.08409828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.8498792E-05 (-0.8672370E-07) number of electron 75.9999951 magnetization augmentation part 11.1449393 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1907.59841749 -Hartree energ DENC = -7523.33739709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05760121 PAW double counting = 8853.87026567 -8865.93744389 entropy T*S EENTRO = 0.01608587 eigenvalues EBANDS = -1199.07876134 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.07872827 eV energy without entropy = -59.09481414 energy(sigma->0) = -59.08409023 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.1646 2 -95.8839 3 -76.1272 4 -86.0818 5 -86.0803 6 -86.1829 7 -85.2007 8 -85.4029 9 -86.9800 10 -85.5318 11 -87.2057 12 -86.1072 E-fermi : -6.9618 XC(G=0): -2.1771 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -31.5669 2.00000 2 -31.2159 2.00000 3 -30.7691 2.00000 4 -30.1502 2.00000 5 -30.0596 2.00000 6 -30.0197 2.00000 7 -29.4540 2.00000 8 -29.1624 2.00000 9 -27.5234 2.00000 10 -20.9994 2.00000 11 -15.1262 2.00000 12 -14.3847 2.00000 13 -13.7450 2.00000 14 -13.2010 2.00000 15 -12.9274 2.00000 16 -12.4836 2.00000 17 -12.3656 2.00000 18 -12.2413 2.00000 19 -11.9110 2.00000 20 -11.6379 2.00000 21 -11.2732 2.00000 22 -11.1280 2.00000 23 -11.0025 2.00000 24 -10.9804 2.00000 25 -10.7822 2.00000 26 -10.5359 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-------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.901 27.774 0.004 0.000 -0.001 0.007 0.001 -0.001 27.774 38.768 0.005 0.000 -0.001 0.009 0.001 -0.002 0.004 0.005 4.385 -0.000 0.001 8.182 -0.001 0.002 0.000 0.000 -0.000 4.387 -0.000 -0.001 8.187 -0.000 -0.001 -0.001 0.001 -0.000 4.389 0.002 -0.000 8.190 0.007 0.009 8.182 -0.001 0.002 15.278 -0.001 0.003 0.001 0.001 -0.001 8.187 -0.000 -0.001 15.288 -0.001 -0.001 -0.002 0.002 -0.000 8.190 0.003 -0.001 15.292 total augmentation occupancy for first ion, spin component: 1 13.105 -7.087 1.140 0.139 -0.433 -0.509 -0.060 0.194 -7.087 4.043 -0.795 -0.095 0.299 0.342 0.040 -0.130 1.140 -0.795 5.173 -0.138 0.547 -1.642 0.062 -0.243 0.139 -0.095 -0.138 6.463 -0.001 0.062 -2.222 -0.000 -0.433 0.299 0.547 -0.001 6.457 -0.244 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0.00000 ------------------------------------------------------------------------------------- Total -10.3161799 -12.7218648 -10.8851023 -0.2869939 -0.1628462 -0.4500223 in kB -16.5283495 -20.3826834 -17.4398642 -0.4598151 -0.2609086 -0.7210156 external PRESSURE = -18.1169657 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.625 0.954 0.512 2.091 2 0.603 0.902 0.482 1.988 3 0.999 2.018 0.022 3.038 4 1.476 3.748 0.006 5.230 5 1.476 3.748 0.006 5.230 6 1.476 3.749 0.006 5.231 7 1.474 3.751 0.006 5.231 8 1.475 3.750 0.006 5.232 9 1.495 3.635 0.011 5.141 10 1.476 3.741 0.006 5.223 11 1.505 3.570 0.006 5.081 12 1.512 3.518 0.004 5.034 -------------------------------------------------- tot 15.59 37.08 1.07 53.75 total amount of memory used by VASP MPI-rank0 241664. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1616. 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): 193.349 User time (sec): 192.405 System time (sec): 0.944 Elapsed time (sec): 193.603 Maximum memory used (kb): 912600. Average memory used (kb): N/A Minor page faults: 189797 Major page faults: 0 Voluntary context switches: 3956