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 2024.09.29 22:14:23 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 0.468 0.241 0.472- 5 1.64 6 1.64 2 0.551 0.476 0.369- 6 1.64 8 1.65 3 0.334 0.380 0.658- 5 1.64 7 1.65 4 0.270 0.645 0.620- 18 0.96 7 1.66 5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.267 0.515 0.723- 13 1.48 14 1.49 3 1.65 4 1.66 8 0.530 0.639 0.373- 15 1.48 16 1.50 17 1.50 2 1.65 9 0.319 0.125 0.640- 5 1.49 10 0.214 0.260 0.464- 5 1.49 11 0.672 0.254 0.328- 6 1.48 12 0.684 0.352 0.551- 6 1.49 13 0.122 0.492 0.745- 7 1.48 14 0.341 0.540 0.850- 7 1.49 15 0.388 0.673 0.345- 8 1.48 16 0.617 0.705 0.270- 8 1.50 17 0.562 0.689 0.511- 8 1.50 18 0.344 0.706 0.618- 4 0.96 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) 0.467578480 0.241350270 0.472306440 0.551273910 0.475628870 0.368702890 0.333942910 0.379503450 0.658333330 0.270194260 0.644582190 0.620470540 0.328473600 0.249408200 0.558843250 0.598449300 0.331451410 0.431146630 0.266730010 0.514902430 0.723472840 0.529838950 0.638900480 0.373279480 0.318681430 0.125186710 0.639771770 0.214305000 0.260369560 0.464293510 0.672105220 0.253914250 0.328421970 0.683698970 0.352323670 0.551479500 0.122163590 0.492314710 0.745348180 0.341279230 0.539529690 0.849916180 0.388244410 0.673244700 0.345270660 0.616949390 0.704511420 0.270496890 0.562366900 0.689117790 0.511288060 0.343810570 0.706278130 0.618215840 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) 0.46757848 0.24135027 0.47230644 0.55127391 0.47562887 0.36870289 0.33394291 0.37950345 0.65833333 0.27019426 0.64458219 0.62047054 0.32847360 0.24940820 0.55884325 0.59844930 0.33145141 0.43114663 0.26673001 0.51490243 0.72347284 0.52983895 0.63890048 0.37327948 0.31868143 0.12518671 0.63977177 0.21430500 0.26036956 0.46429351 0.67210522 0.25391425 0.32842197 0.68369897 0.35232367 0.55147950 0.12216359 0.49231471 0.74534818 0.34127923 0.53952969 0.84991618 0.38824441 0.67324470 0.34527066 0.61694939 0.70451142 0.27049689 0.56236690 0.68911779 0.51128806 0.34381057 0.70627813 0.61821584 position of ions in cartesian coordinates (Angst): 4.67578480 2.41350270 4.72306440 5.51273910 4.75628870 3.68702890 3.33942910 3.79503450 6.58333330 2.70194260 6.44582190 6.20470540 3.28473600 2.49408200 5.58843250 5.98449300 3.31451410 4.31146630 2.66730010 5.14902430 7.23472840 5.29838950 6.38900480 3.73279480 3.18681430 1.25186710 6.39771770 2.14305000 2.60369560 4.64293510 6.72105220 2.53914250 3.28421970 6.83698970 3.52323670 5.51479500 1.22163590 4.92314710 7.45348180 3.41279230 5.39529690 8.49916180 3.88244410 6.73244700 3.45270660 6.16949390 7.04511420 2.70496890 5.62366900 6.89117790 5.11288060 3.43810570 7.06278130 6.18215840 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1351 Maximum index for augmentation-charges 4061 (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 : 624 total energy-change (2. order) : 0.3668618E+03 (-0.1430039E+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 = 878.25193010 -Hartree energ DENC = -2672.23058944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89030772 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00365573 eigenvalues EBANDS = -271.77103676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.86177387 eV energy without entropy = 366.86542960 energy(sigma->0) = 366.86299245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3633663E+03 (-0.3499829E+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 = 878.25193010 -Hartree energ DENC = -2672.23058944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89030772 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00226221 eigenvalues EBANDS = -635.14329296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.49543561 eV energy without entropy = 3.49317340 energy(sigma->0) = 3.49468154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9912698E+02 (-0.9878293E+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 = 878.25193010 -Hartree energ DENC = -2672.23058944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89030772 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02066264 eigenvalues EBANDS = -734.28867433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.63154532 eV energy without entropy = -95.65220797 energy(sigma->0) = -95.63843287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4575164E+01 (-0.4565423E+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 = 878.25193010 -Hartree energ DENC = -2672.23058944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89030772 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02672870 eigenvalues EBANDS = -738.86990425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20670919 eV energy without entropy = -100.23343788 energy(sigma->0) = -100.21561875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9120832E-01 (-0.9115311E-01) number of electron 50.0000094 magnetization augmentation part 2.6766771 magnetization Broyden mixing: rms(total) = 0.22243E+01 rms(broyden)= 0.22233E+01 rms(prec ) = 0.27349E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2672.23058944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89030772 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02627955 eigenvalues EBANDS = -738.96066343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29791751 eV energy without entropy = -100.32419706 energy(sigma->0) = -100.30667736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8637375E+01 (-0.3110346E+01) number of electron 50.0000080 magnetization augmentation part 2.1136899 magnetization Broyden mixing: rms(total) = 0.11698E+01 rms(broyden)= 0.11694E+01 rms(prec ) = 0.13032E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 1.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2775.29242011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65752918 PAW double counting = 3106.31943644 -3044.73957204 entropy T*S EENTRO = 0.01851578 eigenvalues EBANDS = -632.51111349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66054296 eV energy without entropy = -91.67905873 energy(sigma->0) = -91.66671488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8178559E+00 (-0.1840935E+00) number of electron 50.0000078 magnetization augmentation part 2.0261707 magnetization Broyden mixing: rms(total) = 0.48335E+00 rms(broyden)= 0.48328E+00 rms(prec ) = 0.58991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 1.1415 1.3815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2801.52510751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.75087307 PAW double counting = 4734.40551935 -4672.94035345 entropy T*S EENTRO = 0.01720284 eigenvalues EBANDS = -607.43790268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84268708 eV energy without entropy = -90.85988992 energy(sigma->0) = -90.84842136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3816487E+00 (-0.5600438E-01) number of electron 50.0000079 magnetization augmentation part 2.0493787 magnetization Broyden mixing: rms(total) = 0.16825E+00 rms(broyden)= 0.16824E+00 rms(prec ) = 0.22920E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.2060 1.1008 1.1008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2816.50637150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98763998 PAW double counting = 5445.89769507 -5384.43612037 entropy T*S EENTRO = 0.01650034 eigenvalues EBANDS = -593.30746317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46103836 eV energy without entropy = -90.47753870 energy(sigma->0) = -90.46653847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8650008E-01 (-0.1373994E-01) number of electron 50.0000078 magnetization augmentation part 2.0526324 magnetization Broyden mixing: rms(total) = 0.42853E-01 rms(broyden)= 0.42830E-01 rms(prec ) = 0.85401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5168 2.3692 1.1071 1.1071 1.4837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2832.65076875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02571547 PAW double counting = 5755.85280093 -5694.44806679 entropy T*S EENTRO = 0.01632868 eigenvalues EBANDS = -578.05762909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37453827 eV energy without entropy = -90.39086695 energy(sigma->0) = -90.37998117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.5792132E-02 (-0.4526306E-02) number of electron 50.0000078 magnetization augmentation part 2.0418607 magnetization Broyden mixing: rms(total) = 0.31523E-01 rms(broyden)= 0.31510E-01 rms(prec ) = 0.53972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5431 2.2870 2.2870 0.9095 1.1160 1.1160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2841.35706003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38969195 PAW double counting = 5790.28298017 -5728.89255037 entropy T*S EENTRO = 0.01610401 eigenvalues EBANDS = -569.69499316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36874614 eV energy without entropy = -90.38485015 energy(sigma->0) = -90.37411414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3849970E-02 (-0.6715589E-03) number of electron 50.0000078 magnetization augmentation part 2.0439790 magnetization Broyden mixing: rms(total) = 0.14144E-01 rms(broyden)= 0.14142E-01 rms(prec ) = 0.32523E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5469 2.6779 1.9637 1.0574 1.1300 1.2261 1.2261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2842.51244025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34690826 PAW double counting = 5738.61794290 -5677.19522885 entropy T*S EENTRO = 0.01596188 eigenvalues EBANDS = -568.53282135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37259611 eV energy without entropy = -90.38855799 energy(sigma->0) = -90.37791674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3463463E-02 (-0.6651665E-03) number of electron 50.0000078 magnetization augmentation part 2.0482234 magnetization Broyden mixing: rms(total) = 0.12528E-01 rms(broyden)= 0.12517E-01 rms(prec ) = 0.22812E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 2.7019 2.5505 0.9523 1.1311 1.1311 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2844.88802610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41533371 PAW double counting = 5736.31465094 -5674.87886416 entropy T*S EENTRO = 0.01589120 eigenvalues EBANDS = -566.24212645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37605958 eV energy without entropy = -90.39195078 energy(sigma->0) = -90.38135664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.2725358E-02 (-0.1290379E-03) number of electron 50.0000078 magnetization augmentation part 2.0472961 magnetization Broyden mixing: rms(total) = 0.75785E-02 rms(broyden)= 0.75777E-02 rms(prec ) = 0.14653E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6639 3.4139 2.5015 2.0949 0.9346 1.0896 1.0896 1.0935 1.0935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2845.77728850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40192971 PAW double counting = 5717.69076823 -5656.25182947 entropy T*S EENTRO = 0.01588359 eigenvalues EBANDS = -565.34532978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37878493 eV energy without entropy = -90.39466852 energy(sigma->0) = -90.38407946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2976424E-02 (-0.1404238E-03) number of electron 50.0000078 magnetization augmentation part 2.0458233 magnetization Broyden mixing: rms(total) = 0.56844E-02 rms(broyden)= 0.56812E-02 rms(prec ) = 0.91092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7147 4.3802 2.5098 2.3260 1.1357 1.1357 1.0550 0.9007 0.9946 0.9946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2847.24145938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43822639 PAW double counting = 5728.84601837 -5667.40801649 entropy T*S EENTRO = 0.01583669 eigenvalues EBANDS = -563.91944823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38176136 eV energy without entropy = -90.39759805 energy(sigma->0) = -90.38704025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2109629E-02 (-0.3530575E-04) number of electron 50.0000078 magnetization augmentation part 2.0449001 magnetization Broyden mixing: rms(total) = 0.42204E-02 rms(broyden)= 0.42192E-02 rms(prec ) = 0.63340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7682 5.1273 2.6589 2.3496 1.0743 1.0743 1.3974 1.0768 1.0768 0.9233 0.9233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2847.71220111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44917253 PAW double counting = 5732.57780078 -5671.14249063 entropy T*S EENTRO = 0.01581160 eigenvalues EBANDS = -563.45904545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38387099 eV energy without entropy = -90.39968259 energy(sigma->0) = -90.38914152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1383894E-02 (-0.6668520E-04) number of electron 50.0000078 magnetization augmentation part 2.0465593 magnetization Broyden mixing: rms(total) = 0.34239E-02 rms(broyden)= 0.34202E-02 rms(prec ) = 0.47917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8548 5.7900 2.9521 2.6236 1.7516 1.0234 1.0234 1.1496 1.1496 1.1134 0.9679 0.8587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2847.69013294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43761812 PAW double counting = 5727.87548946 -5666.43643582 entropy T*S EENTRO = 0.01579292 eigenvalues EBANDS = -563.47466792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38525488 eV energy without entropy = -90.40104780 energy(sigma->0) = -90.39051919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.8128347E-03 (-0.1658264E-04) number of electron 50.0000078 magnetization augmentation part 2.0465767 magnetization Broyden mixing: rms(total) = 0.19782E-02 rms(broyden)= 0.19777E-02 rms(prec ) = 0.25600E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8280 6.3432 2.9840 2.4565 2.0397 1.0001 1.0001 1.1305 1.1305 1.0300 1.0300 0.9433 0.8479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2847.74816243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43655871 PAW double counting = 5729.42484893 -5667.98591947 entropy T*S EENTRO = 0.01579280 eigenvalues EBANDS = -563.41626755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38606772 eV energy without entropy = -90.40186052 energy(sigma->0) = -90.39133198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1542832E-03 (-0.3413694E-05) number of electron 50.0000078 magnetization augmentation part 2.0465333 magnetization Broyden mixing: rms(total) = 0.12889E-02 rms(broyden)= 0.12886E-02 rms(prec ) = 0.17336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9172 6.6756 3.3972 2.5236 2.5236 1.6062 1.0080 1.0080 1.1352 1.1352 1.0709 1.0709 0.8844 0.8844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2847.70477554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43381203 PAW double counting = 5728.81812630 -5667.37890035 entropy T*S EENTRO = 0.01579271 eigenvalues EBANDS = -563.45735844 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38622200 eV energy without entropy = -90.40201471 energy(sigma->0) = -90.39148624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2674823E-03 (-0.5761514E-05) number of electron 50.0000078 magnetization augmentation part 2.0461370 magnetization Broyden mixing: rms(total) = 0.51529E-03 rms(broyden)= 0.51429E-03 rms(prec ) = 0.69371E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9147 7.3065 3.9876 2.6366 2.2995 1.6414 0.9905 0.9905 1.0867 1.0867 1.0668 1.0668 0.9462 0.8496 0.8496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2847.71638938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43467202 PAW double counting = 5730.90964646 -5669.47080907 entropy T*S EENTRO = 0.01579219 eigenvalues EBANDS = -563.44648299 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38648948 eV energy without entropy = -90.40228167 energy(sigma->0) = -90.39175354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2213706E-04 (-0.4758600E-06) number of electron 50.0000078 magnetization augmentation part 2.0460953 magnetization Broyden mixing: rms(total) = 0.54631E-03 rms(broyden)= 0.54621E-03 rms(prec ) = 0.69868E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9048 7.3871 4.0433 2.6444 2.1883 1.8704 1.0433 1.0433 1.1437 1.1437 1.1611 1.1611 0.9738 0.9738 0.9377 0.8564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2847.71752027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43486589 PAW double counting = 5730.93978771 -5669.50109699 entropy T*S EENTRO = 0.01579138 eigenvalues EBANDS = -563.44542062 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38651162 eV energy without entropy = -90.40230300 energy(sigma->0) = -90.39177541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.4272675E-04 (-0.5722992E-06) number of electron 50.0000078 magnetization augmentation part 2.0461076 magnetization Broyden mixing: rms(total) = 0.31681E-03 rms(broyden)= 0.31665E-03 rms(prec ) = 0.41672E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9637 7.7089 4.6092 2.7235 2.7235 1.9844 1.4813 1.0121 1.0121 1.1444 1.1444 1.1446 1.1446 0.8979 0.8979 0.8951 0.8951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2847.71341488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43493894 PAW double counting = 5730.27966210 -5668.84109152 entropy T*S EENTRO = 0.01579015 eigenvalues EBANDS = -563.44952042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38655434 eV energy without entropy = -90.40234450 energy(sigma->0) = -90.39181773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.2167586E-04 (-0.4587183E-06) number of electron 50.0000078 magnetization augmentation part 2.0461672 magnetization Broyden mixing: rms(total) = 0.23313E-03 rms(broyden)= 0.23302E-03 rms(prec ) = 0.29221E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9276 7.7947 4.7295 2.7707 2.7707 2.0990 1.7359 1.0292 1.0292 1.0811 1.0811 1.1005 1.1005 0.9357 0.9357 0.8976 0.8976 0.7810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2847.69847573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43420507 PAW double counting = 5729.80176429 -5668.36309149 entropy T*S EENTRO = 0.01578903 eigenvalues EBANDS = -563.46384849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38657602 eV energy without entropy = -90.40236505 energy(sigma->0) = -90.39183903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2725380E-05 (-0.1446342E-06) number of electron 50.0000078 magnetization augmentation part 2.0461672 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.25193010 -Hartree energ DENC = -2847.69819664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43417225 PAW double counting = 5729.81982883 -5668.38113478 entropy T*S EENTRO = 0.01578828 eigenvalues EBANDS = -563.46411798 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38657875 eV energy without entropy = -90.40236703 energy(sigma->0) = -90.39184151 -------------------------------------------------------------------------------------------------------- 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 -79.6322 2 -79.7130 3 -79.6902 4 -79.6542 5 -93.0907 6 -93.0785 7 -93.0087 8 -92.8390 9 -39.6617 10 -39.6330 11 -39.6123 12 -39.5978 13 -39.5949 14 -39.6708 15 -39.7152 16 -39.7483 17 -39.8190 18 -44.0803 E-fermi : -5.7669 XC(G=0): -2.6508 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2267 2.00000 2 -24.0206 2.00000 3 -23.6796 2.00000 4 -23.3377 2.00000 5 -14.0822 2.00000 6 -13.4867 2.00000 7 -12.6473 2.00000 8 -11.6118 2.00000 9 -10.5421 2.00000 10 -9.7988 2.00000 11 -9.4452 2.00000 12 -9.3212 2.00000 13 -8.9767 2.00000 14 -8.5861 2.00000 15 -8.4682 2.00000 16 -8.1957 2.00000 17 -7.8890 2.00000 18 -7.6626 2.00000 19 -7.1055 2.00000 20 -6.9162 2.00000 21 -6.7378 2.00000 22 -6.5291 2.00000 23 -6.3457 2.00033 24 -6.1787 2.01316 25 -5.9302 1.98832 26 -0.0035 0.00000 27 0.0227 0.00000 28 0.5690 0.00000 29 0.6502 0.00000 30 0.7175 0.00000 31 1.1504 0.00000 32 1.3855 0.00000 33 1.5477 0.00000 34 1.6353 0.00000 35 1.7120 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2272 2.00000 2 -24.0212 2.00000 3 -23.6800 2.00000 4 -23.3382 2.00000 5 -14.0824 2.00000 6 -13.4870 2.00000 7 -12.6478 2.00000 8 -11.6123 2.00000 9 -10.5417 2.00000 10 -9.7987 2.00000 11 -9.4474 2.00000 12 -9.3218 2.00000 13 -8.9767 2.00000 14 -8.5865 2.00000 15 -8.4679 2.00000 16 -8.1958 2.00000 17 -7.8902 2.00000 18 -7.6631 2.00000 19 -7.1079 2.00000 20 -6.9176 2.00000 21 -6.7387 2.00000 22 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0.182E+02 0.185E+02 0.276E+02 -.212E-02 0.651E-03 0.991E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67578 2.41350 4.72306 0.010368 -0.030716 -0.016337 5.51274 4.75629 3.68703 0.066050 0.006872 -0.050375 3.33943 3.79503 6.58333 -0.030848 0.082895 0.052750 2.70194 6.44582 6.20471 -0.361477 -0.385474 0.149374 3.28474 2.49408 5.58843 -0.009840 -0.051646 -0.051205 5.98449 3.31451 4.31147 0.033899 -0.004242 -0.012403 2.66730 5.14902 7.23473 -0.041996 0.093408 -0.108430 5.29839 6.38900 3.73279 0.098497 -0.021877 0.054102 3.18681 1.25187 6.39772 0.003074 -0.007956 0.052375 2.14305 2.60370 4.64294 -0.062083 0.034539 -0.017758 6.72105 2.53914 3.28422 -0.006313 0.050112 -0.097303 6.83699 3.52324 5.51479 -0.015903 0.101482 0.031725 1.22164 4.92315 7.45348 -0.098856 -0.075097 0.047096 3.41279 5.39530 8.49916 0.022640 0.100549 -0.023111 3.88244 6.73245 3.45271 -0.093672 -0.038218 -0.074840 6.16949 7.04511 2.70497 -0.005525 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2.952 0.010 4.206 5 0.672 0.961 0.310 1.943 6 0.670 0.958 0.309 1.938 7 0.673 0.959 0.299 1.932 8 0.686 0.974 0.204 1.863 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.150 17 0.150 0.001 0.000 0.151 18 0.156 0.006 0.000 0.163 -------------------------------------------------- tot 9.17 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 163.001 User time (sec): 162.037 System time (sec): 0.964 Elapsed time (sec): 163.203 Maximum memory used (kb): 892984. Average memory used (kb): N/A Minor page faults: 179135 Major page faults: 0 Voluntary context switches: 4555