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 2024.09.30 09:20:21 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.469 0.253 0.487- 6 1.64 5 1.65 2 0.586 0.491 0.534- 6 1.65 8 1.66 3 0.253 0.354 0.630- 7 1.64 5 1.65 4 0.328 0.573 0.512- 7 1.66 8 1.78 5 0.324 0.223 0.559- 10 1.48 9 1.49 1 1.65 3 1.65 6 0.608 0.339 0.473- 12 1.49 11 1.50 1 1.64 2 1.65 7 0.274 0.515 0.658- 14 1.49 13 1.50 3 1.64 4 1.66 8 0.495 0.611 0.463- 16 1.46 17 1.53 2 1.66 4 1.78 9 0.342 0.123 0.667- 5 1.49 10 0.238 0.175 0.448- 5 1.48 11 0.638 0.351 0.326- 6 1.50 12 0.719 0.275 0.550- 6 1.49 13 0.145 0.568 0.715- 7 1.50 14 0.381 0.556 0.753- 7 1.49 15 0.404 0.786 0.495- 16 0.472 0.610 0.319- 8 1.46 17 0.596 0.725 0.473- 8 1.53 18 0.339 0.745 0.468- 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) 0.469415690 0.252659010 0.487000860 0.586061720 0.490897630 0.533797500 0.252805010 0.354460970 0.630113580 0.327936630 0.573222980 0.512423320 0.323847630 0.223308640 0.558802330 0.608365720 0.339006950 0.473170330 0.273518400 0.514960760 0.657878400 0.494675080 0.610532680 0.463243670 0.341674960 0.123465070 0.667445130 0.238410470 0.175002680 0.448174570 0.638452640 0.351104840 0.326393980 0.719141870 0.275192880 0.549992040 0.145256500 0.567798680 0.714692790 0.380575520 0.556134640 0.753102350 0.403823510 0.785569590 0.495119090 0.471972310 0.609874930 0.318975430 0.595647050 0.724579240 0.472591460 0.338505360 0.744746010 0.468141510 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.46941569 0.25265901 0.48700086 0.58606172 0.49089763 0.53379750 0.25280501 0.35446097 0.63011358 0.32793663 0.57322298 0.51242332 0.32384763 0.22330864 0.55880233 0.60836572 0.33900695 0.47317033 0.27351840 0.51496076 0.65787840 0.49467508 0.61053268 0.46324367 0.34167496 0.12346507 0.66744513 0.23841047 0.17500268 0.44817457 0.63845264 0.35110484 0.32639398 0.71914187 0.27519288 0.54999204 0.14525650 0.56779868 0.71469279 0.38057552 0.55613464 0.75310235 0.40382351 0.78556959 0.49511909 0.47197231 0.60987493 0.31897543 0.59564705 0.72457924 0.47259146 0.33850536 0.74474601 0.46814151 position of ions in cartesian coordinates (Angst): 4.69415690 2.52659010 4.87000860 5.86061720 4.90897630 5.33797500 2.52805010 3.54460970 6.30113580 3.27936630 5.73222980 5.12423320 3.23847630 2.23308640 5.58802330 6.08365720 3.39006950 4.73170330 2.73518400 5.14960760 6.57878400 4.94675080 6.10532680 4.63243670 3.41674960 1.23465070 6.67445130 2.38410470 1.75002680 4.48174570 6.38452640 3.51104840 3.26393980 7.19141870 2.75192880 5.49992040 1.45256500 5.67798680 7.14692790 3.80575520 5.56134640 7.53102350 4.03823510 7.85569590 4.95119090 4.71972310 6.09874930 3.18975430 5.95647050 7.24579240 4.72591460 3.38505360 7.44746010 4.68141510 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4067 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3728953E+03 (-0.1430971E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -2967.19606738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.55559740 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00694813 eigenvalues EBANDS = -265.45343334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.89532429 eV energy without entropy = 372.88837616 energy(sigma->0) = 372.89300824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3669847E+03 (-0.3547873E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -2967.19606738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.55559740 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00195300 eigenvalues EBANDS = -632.43318334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.91057916 eV energy without entropy = 5.90862616 energy(sigma->0) = 5.90992816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1003679E+03 (-0.9994210E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -2967.19606738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.55559740 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02820016 eigenvalues EBANDS = -732.82736378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.45735413 eV energy without entropy = -94.48555429 energy(sigma->0) = -94.46675418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4659598E+01 (-0.4641066E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -2967.19606738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.55559740 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02834553 eigenvalues EBANDS = -737.48710765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.11695262 eV energy without entropy = -99.14529815 energy(sigma->0) = -99.12640113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9507734E-01 (-0.9502820E-01) number of electron 49.9999941 magnetization augmentation part 2.6632459 magnetization Broyden mixing: rms(total) = 0.22102E+01 rms(broyden)= 0.22093E+01 rms(prec ) = 0.27139E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -2967.19606738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.55559740 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02830785 eigenvalues EBANDS = -737.58214732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.21202997 eV energy without entropy = -99.24033782 energy(sigma->0) = -99.22146592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8359480E+01 (-0.2973663E+01) number of electron 49.9999948 magnetization augmentation part 2.0834963 magnetization Broyden mixing: rms(total) = 0.11529E+01 rms(broyden)= 0.11525E+01 rms(prec ) = 0.12849E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1690 1.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3067.48684961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.14627648 PAW double counting = 3083.46140238 -3021.76188900 entropy T*S EENTRO = 0.01301003 eigenvalues EBANDS = -634.11711290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85254994 eV energy without entropy = -90.86555997 energy(sigma->0) = -90.85688661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8046612E+00 (-0.1647877E+00) number of electron 49.9999949 magnetization augmentation part 2.0038195 magnetization Broyden mixing: rms(total) = 0.48010E+00 rms(broyden)= 0.48004E+00 rms(prec ) = 0.58637E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2724 1.1106 1.4341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3092.39822019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10094600 PAW double counting = 4655.29174575 -4593.65610775 entropy T*S EENTRO = 0.01379775 eigenvalues EBANDS = -610.29266300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04788877 eV energy without entropy = -90.06168652 energy(sigma->0) = -90.05248802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3798621E+00 (-0.5815721E-01) number of electron 49.9999948 magnetization augmentation part 2.0275414 magnetization Broyden mixing: rms(total) = 0.16073E+00 rms(broyden)= 0.16071E+00 rms(prec ) = 0.22319E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4604 2.1766 1.1023 1.1023 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3108.52402652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.34765060 PAW double counting = 5387.16335701 -5325.51385008 entropy T*S EENTRO = 0.01456284 eigenvalues EBANDS = -595.04833314 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66802662 eV energy without entropy = -89.68258946 energy(sigma->0) = -89.67288090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8693838E-01 (-0.1229592E-01) number of electron 49.9999948 magnetization augmentation part 2.0268378 magnetization Broyden mixing: rms(total) = 0.43770E-01 rms(broyden)= 0.43750E-01 rms(prec ) = 0.88160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5022 2.3659 1.0752 1.0752 1.4924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3124.92794997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32740856 PAW double counting = 5662.78036176 -5601.18338486 entropy T*S EENTRO = 0.01431889 eigenvalues EBANDS = -579.48445529 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58108824 eV energy without entropy = -89.59540713 energy(sigma->0) = -89.58586120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9838910E-02 (-0.3695477E-02) number of electron 49.9999949 magnetization augmentation part 2.0178673 magnetization Broyden mixing: rms(total) = 0.30110E-01 rms(broyden)= 0.30100E-01 rms(prec ) = 0.56614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6404 2.4659 2.4659 0.9655 1.1523 1.1523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3133.41557843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65975344 PAW double counting = 5679.10384817 -5617.51725249 entropy T*S EENTRO = 0.01410791 eigenvalues EBANDS = -571.30874060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.57124933 eV energy without entropy = -89.58535724 energy(sigma->0) = -89.57595196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4019768E-02 (-0.1367536E-02) number of electron 49.9999949 magnetization augmentation part 2.0258609 magnetization Broyden mixing: rms(total) = 0.19217E-01 rms(broyden)= 0.19206E-01 rms(prec ) = 0.35202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5185 2.6148 2.2151 1.0517 1.0517 1.0889 1.0889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3136.16563151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62745421 PAW double counting = 5596.71601570 -5535.08660188 entropy T*S EENTRO = 0.01430097 eigenvalues EBANDS = -568.57341926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.57526909 eV energy without entropy = -89.58957006 energy(sigma->0) = -89.58003608 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.6837340E-03 (-0.3876350E-03) number of electron 49.9999949 magnetization augmentation part 2.0218125 magnetization Broyden mixing: rms(total) = 0.10306E-01 rms(broyden)= 0.10302E-01 rms(prec ) = 0.23757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6168 2.9454 2.5802 1.3338 1.3338 0.9477 1.0882 1.0882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3138.44909825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72638946 PAW double counting = 5622.15351180 -5560.53258370 entropy T*S EENTRO = 0.01417807 eigenvalues EBANDS = -566.38096287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.57595283 eV energy without entropy = -89.59013089 energy(sigma->0) = -89.58067885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.4882002E-02 (-0.3998990E-03) number of electron 49.9999949 magnetization augmentation part 2.0225791 magnetization Broyden mixing: rms(total) = 0.10114E-01 rms(broyden)= 0.10107E-01 rms(prec ) = 0.16001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6224 3.2347 2.3136 2.3136 0.9401 1.1310 1.1310 0.9577 0.9577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3140.40165618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72849968 PAW double counting = 5608.11389415 -5546.47642533 entropy T*S EENTRO = 0.01416350 eigenvalues EBANDS = -564.45192333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58083483 eV energy without entropy = -89.59499833 energy(sigma->0) = -89.58555600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.1593730E-02 (-0.6224153E-04) number of electron 49.9999949 magnetization augmentation part 2.0220254 magnetization Broyden mixing: rms(total) = 0.48829E-02 rms(broyden)= 0.48819E-02 rms(prec ) = 0.93594E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7573 4.5712 2.6383 2.1800 0.9307 1.0542 1.1278 1.1278 1.0928 1.0928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3141.24543120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75332979 PAW double counting = 5615.70529316 -5554.07091633 entropy T*S EENTRO = 0.01419482 eigenvalues EBANDS = -563.63151146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58242856 eV energy without entropy = -89.59662338 energy(sigma->0) = -89.58716017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 643 total energy-change (2. order) :-0.3337618E-02 (-0.1071905E-03) number of electron 49.9999949 magnetization augmentation part 2.0212959 magnetization Broyden mixing: rms(total) = 0.40446E-02 rms(broyden)= 0.40393E-02 rms(prec ) = 0.62880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8267 5.5575 2.7684 2.2011 1.6221 1.0952 1.0952 0.9368 0.9368 1.0269 1.0269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3141.83347013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75294341 PAW double counting = 5615.51945884 -5553.88656730 entropy T*S EENTRO = 0.01419909 eigenvalues EBANDS = -563.04494275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58576618 eV energy without entropy = -89.59996526 energy(sigma->0) = -89.59049921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.1836700E-02 (-0.2061384E-04) number of electron 49.9999949 magnetization augmentation part 2.0214302 magnetization Broyden mixing: rms(total) = 0.20394E-02 rms(broyden)= 0.20391E-02 rms(prec ) = 0.32456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8885 6.3228 2.8332 2.4254 1.9186 1.0777 1.0777 1.0990 1.0990 0.9223 0.9991 0.9991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3141.95315346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75040616 PAW double counting = 5617.04727843 -5555.41424735 entropy T*S EENTRO = 0.01420046 eigenvalues EBANDS = -562.92469979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58760288 eV energy without entropy = -89.60180333 energy(sigma->0) = -89.59233636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.9769116E-03 (-0.2322853E-04) number of electron 49.9999949 magnetization augmentation part 2.0216699 magnetization Broyden mixing: rms(total) = 0.17962E-02 rms(broyden)= 0.17941E-02 rms(prec ) = 0.25164E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9701 6.8859 3.2664 2.3670 2.3670 1.0602 1.0602 1.4496 1.0817 1.0817 0.9159 1.0528 1.0528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3141.95370910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74741176 PAW double counting = 5617.17616076 -5555.54287895 entropy T*S EENTRO = 0.01419162 eigenvalues EBANDS = -562.92236855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58857979 eV energy without entropy = -89.60277141 energy(sigma->0) = -89.59331033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.4903877E-03 (-0.6086860E-05) number of electron 49.9999949 magnetization augmentation part 2.0217633 magnetization Broyden mixing: rms(total) = 0.92183E-03 rms(broyden)= 0.92144E-03 rms(prec ) = 0.12306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9773 7.3682 3.8087 2.6712 2.1293 1.5972 1.0588 1.0588 1.0856 1.0856 1.0061 1.0061 0.9149 0.9149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3141.89705990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74365628 PAW double counting = 5615.57055568 -5553.93704070 entropy T*S EENTRO = 0.01418515 eigenvalues EBANDS = -562.97597937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58907018 eV energy without entropy = -89.60325532 energy(sigma->0) = -89.59379856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.7173486E-04 (-0.1756712E-05) number of electron 49.9999949 magnetization augmentation part 2.0217109 magnetization Broyden mixing: rms(total) = 0.49882E-03 rms(broyden)= 0.49845E-03 rms(prec ) = 0.68853E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9599 7.4243 4.0305 2.6746 2.1946 1.7211 1.1036 1.1036 0.9615 0.9615 0.9203 1.1039 1.1039 1.0679 1.0679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3141.90947994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74449401 PAW double counting = 5616.11643294 -5554.48314471 entropy T*S EENTRO = 0.01419068 eigenvalues EBANDS = -562.96424756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58914191 eV energy without entropy = -89.60333259 energy(sigma->0) = -89.59387214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.7799713E-04 (-0.1066789E-05) number of electron 49.9999949 magnetization augmentation part 2.0216544 magnetization Broyden mixing: rms(total) = 0.20384E-03 rms(broyden)= 0.20324E-03 rms(prec ) = 0.31481E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0032 7.7944 4.4673 2.6922 2.5190 1.7962 1.0773 1.0773 1.1445 1.1445 1.1137 1.1137 1.2478 0.9129 0.9733 0.9733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3141.89561746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74406424 PAW double counting = 5616.05211695 -5554.41890652 entropy T*S EENTRO = 0.01419853 eigenvalues EBANDS = -562.97768833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58921991 eV energy without entropy = -89.60341844 energy(sigma->0) = -89.59395275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3828416E-04 (-0.4884021E-06) number of electron 49.9999949 magnetization augmentation part 2.0216373 magnetization Broyden mixing: rms(total) = 0.26641E-03 rms(broyden)= 0.26635E-03 rms(prec ) = 0.34361E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9825 7.8796 4.6058 2.6665 2.6665 1.9241 1.5655 1.0911 1.0911 1.0993 1.0993 1.0981 1.0981 0.9245 0.9245 0.9931 0.9931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3141.88823413 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74386304 PAW double counting = 5615.98724403 -5554.35391940 entropy T*S EENTRO = 0.01419730 eigenvalues EBANDS = -562.98502171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58925819 eV energy without entropy = -89.60345550 energy(sigma->0) = -89.59399063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.1179168E-04 (-0.1508018E-06) number of electron 49.9999949 magnetization augmentation part 2.0216274 magnetization Broyden mixing: rms(total) = 0.15202E-03 rms(broyden)= 0.15199E-03 rms(prec ) = 0.19594E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0342 7.9612 4.9760 3.0101 2.7936 2.1791 1.8188 1.2090 1.2090 1.1239 1.1239 1.1082 1.1082 1.0937 1.0937 0.9291 0.9220 0.9220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3141.89283737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74414040 PAW double counting = 5616.04050405 -5554.40720965 entropy T*S EENTRO = 0.01419388 eigenvalues EBANDS = -562.98067396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58926999 eV energy without entropy = -89.60346387 energy(sigma->0) = -89.59400128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 438 total energy-change (2. order) :-0.5472869E-05 (-0.2286925E-06) number of electron 49.9999949 magnetization augmentation part 2.0216274 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1172.25746148 -Hartree energ DENC = -3141.89438528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74416083 PAW double counting = 5615.90810828 -5554.27482121 entropy T*S EENTRO = 0.01419070 eigenvalues EBANDS = -562.97914145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58927546 eV energy without entropy = -89.60346616 energy(sigma->0) = -89.59400569 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7024 2 -79.7114 3 -79.6571 4 -79.3415 5 -93.1335 6 -93.1506 7 -93.0742 8 -93.4676 9 -39.6336 10 -39.6437 11 -39.6107 12 -39.7587 13 -39.7851 14 -39.5510 15 -40.9213 16 -39.7574 17 -39.6284 18 -41.2473 E-fermi : -5.6065 XC(G=0): -2.5575 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2565 2.00000 2 -23.7856 2.00000 3 -23.5762 2.00000 4 -23.0000 2.00000 5 -14.1072 2.00000 6 -13.1414 2.00000 7 -12.8672 2.00000 8 -11.2933 2.00000 9 -10.5548 2.00000 10 -10.0702 2.00000 11 -9.7166 2.00000 12 -9.3303 2.00000 13 -9.0825 2.00000 14 -8.6992 2.00000 15 -8.5215 2.00000 16 -8.3750 2.00000 17 -7.9736 2.00000 18 -7.6352 2.00000 19 -7.3059 2.00000 20 -7.0363 2.00000 21 -6.7420 2.00000 22 -6.3957 2.00000 23 -6.1935 2.00027 24 -6.0490 2.00760 25 -5.7657 1.97785 26 -0.2107 0.00000 27 0.0524 0.00000 28 0.4026 0.00000 29 0.4935 0.00000 30 0.6782 0.00000 31 1.0229 0.00000 32 1.3974 0.00000 33 1.5155 0.00000 34 1.6735 0.00000 35 1.7322 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2571 2.00000 2 -23.7859 2.00000 3 -23.5767 2.00000 4 -23.0005 2.00000 5 -14.1074 2.00000 6 -13.1417 2.00000 7 -12.8675 2.00000 8 -11.2935 2.00000 9 -10.5549 2.00000 10 -10.0703 2.00000 11 -9.7169 2.00000 12 -9.3294 2.00000 13 -9.0875 2.00000 14 -8.7001 2.00000 15 -8.5224 2.00000 16 -8.3730 2.00000 17 -7.9736 2.00000 18 -7.6359 2.00000 19 -7.3064 2.00000 20 -7.0380 2.00000 21 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0.748E+01 0.767E+01 0.100E+02 -.105E-02 -.905E-03 -.209E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69416 2.52659 4.87001 -0.048483 0.013161 0.249571 5.86062 4.90898 5.33797 -0.160955 -0.078875 -0.316931 2.52805 3.54461 6.30114 0.152311 -0.322618 0.262984 3.27937 5.73223 5.12423 1.239800 -0.188746 0.200725 3.23848 2.23309 5.58802 0.060291 0.088767 0.025623 6.08366 3.39007 4.73170 0.054778 -0.212553 -0.176853 2.73518 5.14961 6.57878 0.346165 -0.004510 -0.188938 4.94675 6.10533 4.63244 -0.741349 -0.119907 0.211243 3.41675 1.23465 6.67445 0.035889 -0.086871 -0.030605 2.38410 1.75003 4.48175 -0.205659 -0.046545 0.019221 6.38453 3.51105 3.26394 0.013366 -0.103784 0.226268 7.19142 2.75193 5.49992 -0.105868 0.020796 -0.043429 1.45257 5.67799 7.14693 0.051918 -0.009999 -0.482849 3.80576 5.56135 7.53102 0.034307 -0.364898 0.262668 4.03824 7.85570 4.95119 -1.098408 0.448347 -0.723774 4.71972 6.09875 3.18975 0.004604 -0.351718 -0.544460 5.95647 7.24579 4.72591 -0.644095 -0.134563 0.684702 3.38505 7.44746 4.68142 1.011387 1.454516 0.364834 ----------------------------------------------------------------------------------- total drift: -0.008748 -0.031176 -0.014303 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.5892754579 eV energy without entropy= -89.6034661571 energy(sigma->0) = -89.59400569 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.974 0.005 4.214 2 1.247 2.946 0.007 4.200 3 1.237 2.967 0.005 4.210 4 1.251 2.917 0.006 4.174 5 0.672 0.948 0.301 1.921 6 0.675 0.955 0.303 1.932 7 0.672 0.958 0.298 1.928 8 0.668 0.904 0.265 1.837 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.150 0.001 0.000 0.151 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.153 0.001 0.000 0.153 15 0.154 0.001 0.000 0.155 16 0.155 0.001 0.000 0.156 17 0.147 0.001 0.000 0.148 18 0.142 0.002 0.000 0.143 -------------------------------------------------- tot 9.16 15.58 1.19 25.93 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.878 User time (sec): 160.042 System time (sec): 0.836 Elapsed time (sec): 161.049 Maximum memory used (kb): 886168. Average memory used (kb): N/A Minor page faults: 161053 Major page faults: 0 Voluntary context switches: 4343