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 2024.08.06 21:01:49 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 95 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 0.32 1.11 NPAR = 3 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE Si 05Jan2001 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 H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 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 = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 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 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 2 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 3 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (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 0.524 0.603 0.506- 6 1.02 3 1.02 4 1.03 2 0.337 0.477 0.544- 15 1.74 16 1.75 14 1.79 3 0.562 0.558 0.511- 1 1.02 4 0.535 0.657 0.545- 1 1.03 5 0.398 0.625 0.574- 14 1.51 6 0.521 0.623 0.442- 1 1.02 7 0.456 0.488 0.619- 14 1.50 8 0.315 0.331 0.443- 15 1.50 9 0.280 0.326 0.597- 15 1.49 10 0.399 0.323 0.559- 15 1.49 11 0.251 0.591 0.620- 16 1.50 12 0.207 0.485 0.512- 16 1.50 13 0.273 0.612 0.463- 16 1.50 14 0.417 0.532 0.545- 7 1.50 5 1.51 2 1.79 15 0.332 0.362 0.535- 10 1.49 9 1.49 8 1.50 2 1.74 16 0.266 0.543 0.535- 11 1.50 13 1.50 12 1.50 2 1.75 LATTYP: Found a simple tetragonal cell. ALAT = 15.0000000000 C/A-ratio = 1.3333333333 Lattice vectors: A1 = ( 0.0000000000, 15.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 15.0000000000) A3 = ( 20.0000000000, 0.0000000000, 0.0000000000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained 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 : 4500.0000 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667 position of ions in fractional coordinates (direct lattice) 0.523579710 0.602767390 0.506423710 0.337296590 0.477198000 0.543628870 0.562245500 0.558262510 0.511082910 0.534830060 0.657154660 0.545095920 0.397789730 0.624859520 0.573606590 0.520666820 0.623474960 0.441567790 0.456126210 0.487831800 0.618669010 0.314818800 0.331359730 0.442603040 0.280109580 0.326094440 0.596766020 0.398662360 0.322651500 0.558948360 0.250896020 0.590802670 0.620021930 0.207447270 0.484710220 0.511709350 0.273375300 0.611510760 0.462955510 0.416923450 0.531987320 0.545427920 0.332292420 0.361500290 0.534848910 0.265608980 0.543057460 0.534758600 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.050000000 0.066666667 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 27 number of dos NEDOS = 301 number of ions NIONS = 16 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 627200 max r-space proj IRMAX = 2665 max aug-charges IRDMAX= 4859 dimension x,y,z NGX = 98 NGY = 80 NGZ = 80 dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160 support grid NGXF= 196 NGYF= 160 NGZF= 160 ions per type = 2 11 3 NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 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. 32.61 24.46 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 95; 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= -0.914E-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 = 14.00 1.00 28.09 Ionic Valenz ZVAL = 5.00 1.00 4.00 Atomic Wigner-Seitz radii RWIGS = 0.75 0.32 1.11 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 33.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 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 = 0.93E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 281.25 1897.97 Fermi-wavevector in a.u.,A,eV,Ry = 0.318060 0.601046 1.376392 0.101162 Thomas-Fermi vector in A = 1.202564 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 4500.00 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.52357971 0.60276739 0.50642371 0.33729659 0.47719800 0.54362887 0.56224550 0.55826251 0.51108291 0.53483006 0.65715466 0.54509592 0.39778973 0.62485952 0.57360659 0.52066682 0.62347496 0.44156779 0.45612621 0.48783180 0.61866901 0.31481880 0.33135973 0.44260304 0.28010958 0.32609444 0.59676602 0.39866236 0.32265150 0.55894836 0.25089602 0.59080267 0.62002193 0.20744727 0.48471022 0.51170935 0.27337530 0.61151076 0.46295551 0.41692345 0.53198732 0.54542792 0.33229242 0.36150029 0.53484891 0.26560898 0.54305746 0.53475860 position of ions in cartesian coordinates (Angst): 10.47159420 9.04151085 7.59635565 6.74593180 7.15797000 8.15443305 11.24491000 8.37393765 7.66624365 10.69660120 9.85731990 8.17643880 7.95579460 9.37289280 8.60409885 10.41333640 9.35212440 6.62351685 9.12252420 7.31747700 9.28003515 6.29637600 4.97039595 6.63904560 5.60219160 4.89141660 8.95149030 7.97324720 4.83977250 8.38422540 5.01792040 8.86204005 9.30032895 4.14894540 7.27065330 7.67564025 5.46750600 9.17266140 6.94433265 8.33846900 7.97980980 8.18141880 6.64584840 5.42250435 8.02273365 5.31217960 8.14586190 8.02137900 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909 maximum and minimum number of plane-waves per node : 81909 81909 maximum number of plane-waves: 81909 maximum index in each direction: IXMAX= 32 IYMAX= 24 IZMAX= 24 IXMIN= -32 IYMIN= -24 IZMIN= -24 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 140 to avoid them WARNING: aliasing errors must be expected set NGY to 98 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 237817. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1841. kBytes fftplans : 59758. kBytes grid : 134361. kBytes one-center: 49. kBytes wavefun : 11808. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 65 NGY = 49 NGZ = 49 (NGX =196 NGY =160 NGZ =160) gives a total of 156065 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 33.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2534 Maximum index for augmentation-charges 1509 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.107 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 72 total energy-change (2. order) : 0.1656429E+03 (-0.6681345E+03) number of electron 33.0000000 magnetization augmentation part 33.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.69771961 Ewald energy TEWEN = 1243.46184591 -Hartree energ DENC = -1906.86376965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 35.85058544 PAW double counting = 697.71116387 -647.41094220 entropy T*S EENTRO = -0.00752836 eigenvalues EBANDS = -233.20837486 atomic energy EATOM = 975.41220283 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 165.64290258 eV energy without entropy = 165.65043094 energy(sigma->0) = 165.64541203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 81 total energy-change (2. order) :-0.1606633E+03 (-0.1516991E+03) number of electron 33.0000000 magnetization augmentation part 33.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.69771961 Ewald energy TEWEN = 1243.46184591 -Hartree energ DENC = -1906.86376965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 35.85058544 PAW double counting = 697.71116387 -647.41094220 entropy T*S EENTRO = -0.05571884 eigenvalues EBANDS = -393.82347837 atomic energy EATOM = 975.41220283 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.97960859 eV energy without entropy = 5.03532743 energy(sigma->0) = 4.99818153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 81 total energy-change (2. order) :-0.7255560E+02 (-0.7122945E+02) number of electron 33.0000000 magnetization augmentation part 33.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.69771961 Ewald energy TEWEN = 1243.46184591 -Hartree energ DENC = -1906.86376965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 35.85058544 PAW double counting = 697.71116387 -647.41094220 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -466.37838135 atomic energy EATOM = 975.41220283 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.57599450 eV energy without entropy = -67.51957554 energy(sigma->0) = -67.55718818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 72 total energy-change (2. order) :-0.1088808E+02 (-0.1086155E+02) number of electron 33.0000000 magnetization augmentation part 33.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.69771961 Ewald energy TEWEN = 1243.46184591 -Hartree energ DENC = -1906.86376965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 35.85058544 PAW double counting = 697.71116387 -647.41094220 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -477.26646214 atomic energy EATOM = 975.41220283 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -78.46407530 eV energy without entropy = -78.40765634 energy(sigma->0) = -78.44526898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 72 total energy-change (2. order) :-0.3301788E+00 (-0.3300308E+00) number of electron 33.0000009 magnetization augmentation part 0.2680828 magnetization Broyden mixing: rms(total) = 0.17083E+01 rms(broyden)= 0.17077E+01 rms(prec ) = 0.18453E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.69771961 Ewald energy TEWEN = 1243.46184591 -Hartree energ DENC = -1906.86376965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 35.85058544 PAW double counting = 697.71116387 -647.41094220 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -477.59664097 atomic energy EATOM = 975.41220283 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -78.79425412 eV energy without entropy = -78.73783517 energy(sigma->0) = -78.77544781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 63 total energy-change (2. order) : 0.6380785E+01 (-0.1910016E+01) number of electron 33.0000008 magnetization augmentation part 0.0676165 magnetization Broyden mixing: rms(total) = 0.87945E+00 rms(broyden)= 0.87930E+00 rms(prec ) = 0.92498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2484 1.2484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.69771961 Ewald energy TEWEN = 1243.46184591 -Hartree energ DENC = -1965.18784845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 39.70858449 PAW double counting = 1440.73086045 -1391.03494665 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -416.14546798 atomic energy EATOM = 975.41220283 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -72.41346875 eV energy without entropy = -72.35704979 energy(sigma->0) = -72.39466243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 81 total energy-change (2. order) : 0.9396245E+00 (-0.2126453E+00) number of electron 33.0000008 magnetization augmentation part 0.0273763 magnetization Broyden mixing: rms(total) = 0.42825E+00 rms(broyden)= 0.42814E+00 rms(prec ) = 0.45678E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5354 1.1838 1.8869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.69771961 Ewald energy TEWEN = 1243.46184591 -Hartree energ DENC = -1988.57758070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 41.63120785 PAW double counting = 2298.33981947 -2248.91076534 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -393.47187487 atomic energy EATOM = 975.41220283 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -71.47384421 eV energy without entropy = -71.41742525 energy(sigma->0) = -71.45503789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 81 total energy-change (2. order) : 0.4163037E+00 (-0.8320060E-01) number of electron 33.0000008 magnetization augmentation part 0.0434518 magnetization Broyden mixing: rms(total) = 0.89126E-01 rms(broyden)= 0.89075E-01 rms(prec ) = 0.11468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 2.2223 1.0951 1.0951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.69771961 Ewald energy TEWEN = 1243.46184591 -Hartree energ DENC = -2005.91750726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.04810716 PAW double counting = 2933.34199086 -2884.07679707 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -376.96868362 atomic energy EATOM = 975.41220283 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -71.05754056 eV energy without entropy = -71.00112160 energy(sigma->0) = -71.03873424 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 81 total energy-change (2. order) : 0.5915120E-01 (-0.1367168E-01) number of electron 33.0000008 magnetization augmentation part 0.0391527 magnetization Broyden mixing: rms(total) = 0.43538E-01 rms(broyden)= 0.43487E-01 rms(prec ) = 0.63744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4038 2.1638 1.0667 1.0667 1.3181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.69771961 Ewald energy TEWEN = 1243.46184591 -Hartree energ DENC = -2014.31611295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.51153561 PAW double counting = 3035.17325932 -2985.93410069 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -368.94832004 atomic energy EATOM = 975.41220283 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -70.99838936 eV energy without entropy = -70.94197040 energy(sigma->0) = -70.97958304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 81 total energy-change (2. order) : 0.1320344E-01 (-0.3562429E-02) number of electron 33.0000008 magnetization augmentation part 0.0347401 magnetization Broyden mixing: rms(total) = 0.33413E-01 rms(broyden)= 0.33405E-01 rms(prec ) = 0.48960E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5774 2.3342 2.3342 1.0143 1.1021 1.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.69771961 Ewald energy TEWEN = 1243.46184591 -Hartree energ DENC = -2018.07193370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.63109936 PAW double counting = 3027.74108050 -2978.48726966 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -365.31351181 atomic energy EATOM = 975.41220283 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -70.98518592 eV energy without entropy = -70.92876696 energy(sigma->0) = -70.96637960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 72 total energy-change (2. order) : 0.1378328E-01 (-0.2217437E-02) number of electron 33.0000008 magnetization augmentation part 0.0385273 magnetization Broyden mixing: rms(total) = 0.17409E-01 rms(broyden)= 0.17399E-01 rms(prec ) = 0.28901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5597 2.7970 2.4196 1.0750 1.0750 0.9958 0.9958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.69771961 Ewald energy TEWEN = 1243.46184591 -Hartree energ DENC = -2022.04032846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.73255466 PAW double counting = 3002.21877730 -2952.93922974 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -361.45852579 atomic energy EATOM = 975.41220283 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -70.97140264 eV energy without entropy = -70.91498368 energy(sigma->0) = -70.95259632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 72 total energy-change (2. order) : 0.5408266E-02 (-0.8705881E-03) number of electron 33.0000008 magnetization augmentation part 0.0372554 magnetization Broyden mixing: rms(total) = 0.97674E-02 rms(broyden)= 0.97620E-02 rms(prec ) = 0.18224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6282 3.1580 2.5477 1.5316 1.1431 0.9929 1.0121 1.0121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.69771961 Ewald energy TEWEN = 1243.46184591 -Hartree energ DENC = -2024.96312900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.82223362 PAW double counting = 2997.57370429 -2948.28912300 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -358.62502966 atomic energy EATOM = 975.41220283 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -70.96599437 eV energy without entropy = -70.90957541 energy(sigma->0) = -70.94718805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 72 total energy-change (2. order) :-0.4714243E-02 (-0.6348819E-03) number of electron 33.0000008 magnetization augmentation part 0.0356475 magnetization Broyden mixing: rms(total) = 0.98443E-02 rms(broyden)= 0.98372E-02 rms(prec ) = 0.13168E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6638 3.7034 2.5132 2.0590 1.1013 1.1013 0.9190 0.9565 0.9565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.69771961 Ewald energy TEWEN = 1243.46184591 -Hartree energ DENC = -2027.57384514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 43.86415492 PAW double counting = 2986.78916998 -2937.49921095 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -356.06632682 atomic energy EATOM = 975.41220283 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -70.97070861 eV energy without entropy = -70.91428966 energy(sigma->0) = -70.95190230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) ---------------------------------------