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 20:52:30 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 0.231 0.482- 5 1.62 6 1.63 2 0.559 0.465 0.380- 6 1.67 8 1.71 3 0.332 0.370 0.667- 7 1.64 5 1.70 4 0.318 0.646 0.584- 18 0.99 7 1.80 5 0.331 0.232 0.567- 9 1.47 10 1.47 1 1.62 3 1.70 6 0.603 0.314 0.438- 11 1.49 12 1.49 1 1.63 2 1.67 7 0.276 0.520 0.706- 14 1.50 13 1.51 3 1.64 4 1.80 8 0.513 0.628 0.401- 16 1.48 17 1.49 2 1.71 9 0.328 0.117 0.659- 5 1.47 10 0.215 0.240 0.476- 5 1.47 11 0.668 0.239 0.328- 6 1.49 12 0.693 0.332 0.555- 6 1.49 13 0.126 0.505 0.714- 7 1.51 14 0.344 0.548 0.836- 7 1.50 15 0.364 0.767 0.370- 16 0.568 0.695 0.281- 8 1.48 17 0.582 0.680 0.523- 8 1.49 18 0.321 0.743 0.564- 4 0.99 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) 0.469056540 0.231402940 0.481737090 0.559467860 0.464958800 0.379814820 0.331611990 0.370392130 0.666718740 0.317664080 0.645897940 0.584123200 0.331069720 0.232403820 0.567167310 0.602873150 0.314341980 0.437961560 0.275746590 0.520071600 0.705779090 0.512846860 0.628034510 0.401369440 0.328076690 0.117152880 0.658630520 0.215206410 0.239573480 0.476451350 0.668401170 0.239072880 0.327766630 0.693372640 0.331520840 0.555212000 0.126055680 0.505024860 0.713727790 0.344370150 0.548386020 0.836477270 0.363933180 0.766951340 0.369891100 0.567936870 0.694898150 0.281239070 0.581504860 0.679674370 0.523126870 0.320891700 0.742759420 0.563864160 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) 0.46905654 0.23140294 0.48173709 0.55946786 0.46495880 0.37981482 0.33161199 0.37039213 0.66671874 0.31766408 0.64589794 0.58412320 0.33106972 0.23240382 0.56716731 0.60287315 0.31434198 0.43796156 0.27574659 0.52007160 0.70577909 0.51284686 0.62803451 0.40136944 0.32807669 0.11715288 0.65863052 0.21520641 0.23957348 0.47645135 0.66840117 0.23907288 0.32776663 0.69337264 0.33152084 0.55521200 0.12605568 0.50502486 0.71372779 0.34437015 0.54838602 0.83647727 0.36393318 0.76695134 0.36989110 0.56793687 0.69489815 0.28123907 0.58150486 0.67967437 0.52312687 0.32089170 0.74275942 0.56386416 position of ions in cartesian coordinates (Angst): 4.69056540 2.31402940 4.81737090 5.59467860 4.64958800 3.79814820 3.31611990 3.70392130 6.66718740 3.17664080 6.45897940 5.84123200 3.31069720 2.32403820 5.67167310 6.02873150 3.14341980 4.37961560 2.75746590 5.20071600 7.05779090 5.12846860 6.28034510 4.01369440 3.28076690 1.17152880 6.58630520 2.15206410 2.39573480 4.76451350 6.68401170 2.39072880 3.27766630 6.93372640 3.31520840 5.55212000 1.26055680 5.05024860 7.13727790 3.44370150 5.48386020 8.36477270 3.63933180 7.66951340 3.69891100 5.67936870 6.94898150 2.81239070 5.81504860 6.79674370 5.23126870 3.20891700 7.42759420 5.63864160 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1346 Maximum index for augmentation-charges 4057 (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) : 0.3582385E+03 (-0.1424872E+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 = 877.05806585 -Hartree energ DENC = -2686.11255585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.16605744 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01493302 eigenvalues EBANDS = -264.58291552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 358.23853690 eV energy without entropy = 358.25346991 energy(sigma->0) = 358.24351457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3520297E+03 (-0.3391118E+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 = 877.05806585 -Hartree energ DENC = -2686.11255585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.16605744 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00497762 eigenvalues EBANDS = -616.63248634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6.20887671 eV energy without entropy = 6.20389909 energy(sigma->0) = 6.20721751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.9851018E+02 (-0.9800668E+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 = 877.05806585 -Hartree energ DENC = -2686.11255585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.16605744 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01235757 eigenvalues EBANDS = -715.15004398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.30130098 eV energy without entropy = -92.31365855 energy(sigma->0) = -92.30542017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4735371E+01 (-0.4719373E+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 = 877.05806585 -Hartree energ DENC = -2686.11255585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.16605744 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159648 eigenvalues EBANDS = -719.88465397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.03667205 eV energy without entropy = -97.04826854 energy(sigma->0) = -97.04053755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1021767E+00 (-0.1021282E+00) number of electron 50.0000093 magnetization augmentation part 2.6696373 magnetization Broyden mixing: rms(total) = 0.21302E+01 rms(broyden)= 0.21290E+01 rms(prec ) = 0.26519E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2686.11255585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.16605744 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159616 eigenvalues EBANDS = -719.98683035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.13884875 eV energy without entropy = -97.15044492 energy(sigma->0) = -97.14271414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8402013E+01 (-0.3141686E+01) number of electron 50.0000077 magnetization augmentation part 2.0711141 magnetization Broyden mixing: rms(total) = 0.10999E+01 rms(broyden)= 0.10995E+01 rms(prec ) = 0.12316E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1033 1.1033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2785.47146371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.70813434 PAW double counting = 2944.97865587 -2883.28158743 entropy T*S EENTRO = 0.01159882 eigenvalues EBANDS = -617.37539072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.73683579 eV energy without entropy = -88.74843461 energy(sigma->0) = -88.74070206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7299892E+00 (-0.1617424E+00) number of electron 50.0000075 magnetization augmentation part 2.0029254 magnetization Broyden mixing: rms(total) = 0.47608E+00 rms(broyden)= 0.47602E+00 rms(prec ) = 0.58350E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2427 1.0905 1.3948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2804.39670383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.34059891 PAW double counting = 4250.63892348 -4188.96759704 entropy T*S EENTRO = 0.01159956 eigenvalues EBANDS = -599.32688467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.00684655 eV energy without entropy = -88.01844610 energy(sigma->0) = -88.01071307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3627540E+00 (-0.6596139E-01) number of electron 50.0000075 magnetization augmentation part 2.0247377 magnetization Broyden mixing: rms(total) = 0.16728E+00 rms(broyden)= 0.16726E+00 rms(prec ) = 0.22721E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4433 2.1427 1.0935 1.0935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2818.98471898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.55534208 PAW double counting = 4882.56352703 -4820.89155197 entropy T*S EENTRO = 0.01159923 eigenvalues EBANDS = -585.59150699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.64409254 eV energy without entropy = -87.65569178 energy(sigma->0) = -87.64795895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.7887792E-01 (-0.1387154E-01) number of electron 50.0000076 magnetization augmentation part 2.0201025 magnetization Broyden mixing: rms(total) = 0.46783E-01 rms(broyden)= 0.46756E-01 rms(prec ) = 0.86495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4405 2.3128 1.0355 1.0355 1.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2834.44262838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.52169371 PAW double counting = 5095.97301748 -5034.36834835 entropy T*S EENTRO = 0.01159980 eigenvalues EBANDS = -570.95376592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.56521462 eV energy without entropy = -87.57681442 energy(sigma->0) = -87.56908122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.6946756E-02 (-0.2540181E-02) number of electron 50.0000076 magnetization augmentation part 2.0150972 magnetization Broyden mixing: rms(total) = 0.28560E-01 rms(broyden)= 0.28553E-01 rms(prec ) = 0.56173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4784 2.1428 2.1428 1.0832 1.0832 0.9400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2840.40189182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.78259481 PAW double counting = 5112.10046999 -5050.50033346 entropy T*S EENTRO = 0.01160030 eigenvalues EBANDS = -565.24392472 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.55826786 eV energy without entropy = -87.56986816 energy(sigma->0) = -87.56213463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2566206E-02 (-0.1176169E-02) number of electron 50.0000075 magnetization augmentation part 2.0186830 magnetization Broyden mixing: rms(total) = 0.15247E-01 rms(broyden)= 0.15236E-01 rms(prec ) = 0.35519E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4329 2.4129 2.2280 0.9439 0.9439 1.0344 1.0344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2842.94974411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.81647030 PAW double counting = 5074.41497426 -5012.79270491 entropy T*S EENTRO = 0.01160042 eigenvalues EBANDS = -562.75464708 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.56083407 eV energy without entropy = -87.57243449 energy(sigma->0) = -87.56470088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1573120E-02 (-0.1987188E-03) number of electron 50.0000075 magnetization augmentation part 2.0172684 magnetization Broyden mixing: rms(total) = 0.10964E-01 rms(broyden)= 0.10962E-01 rms(prec ) = 0.25781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5413 2.6873 2.5797 1.2303 1.2303 0.9529 1.0542 1.0542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2844.95236850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.88266952 PAW double counting = 5073.37778362 -5011.75234714 entropy T*S EENTRO = 0.01160050 eigenvalues EBANDS = -560.82296224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.56240719 eV energy without entropy = -87.57400769 energy(sigma->0) = -87.56627402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.4895970E-02 (-0.4962279E-03) number of electron 50.0000076 magnetization augmentation part 2.0181873 magnetization Broyden mixing: rms(total) = 0.10479E-01 rms(broyden)= 0.10472E-01 rms(prec ) = 0.16996E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5536 3.2003 2.5150 1.7331 0.9087 1.0681 1.0681 0.9676 0.9676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2847.03019175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90808856 PAW double counting = 5059.92087349 -4998.28124266 entropy T*S EENTRO = 0.01160051 eigenvalues EBANDS = -558.78964836 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.56730316 eV energy without entropy = -87.57890367 energy(sigma->0) = -87.57116999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.1987515E-02 (-0.1353657E-03) number of electron 50.0000076 magnetization augmentation part 2.0169862 magnetization Broyden mixing: rms(total) = 0.45742E-02 rms(broyden)= 0.45724E-02 rms(prec ) = 0.90318E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5982 3.6543 2.6664 1.8607 1.0977 1.0977 0.9659 0.9659 1.0377 1.0377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2847.82603912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92367217 PAW double counting = 5062.35749758 -5000.71880495 entropy T*S EENTRO = 0.01160056 eigenvalues EBANDS = -558.01043395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.56929067 eV energy without entropy = -87.58089123 energy(sigma->0) = -87.57315752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.2289477E-02 (-0.1210368E-03) number of electron 50.0000075 magnetization augmentation part 2.0173085 magnetization Broyden mixing: rms(total) = 0.62604E-02 rms(broyden)= 0.62564E-02 rms(prec ) = 0.90045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6771 4.7061 2.6205 2.2698 1.0904 1.0904 1.0261 1.0120 1.0120 0.9717 0.9717 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2848.24487000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92316407 PAW double counting = 5061.08060936 -4999.44184688 entropy T*S EENTRO = 0.01160061 eigenvalues EBANDS = -557.59345436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.57158015 eV energy without entropy = -87.58318076 energy(sigma->0) = -87.57544702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 941 total energy-change (2. order) :-0.1238252E-02 (-0.3867519E-04) number of electron 50.0000075 magnetization augmentation part 2.0167579 magnetization Broyden mixing: rms(total) = 0.29683E-02 rms(broyden)= 0.29670E-02 rms(prec ) = 0.44827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6792 5.2196 2.6907 2.2867 1.0185 1.0185 1.0390 1.0390 1.2178 1.0476 1.0476 0.8464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2848.52594443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92823797 PAW double counting = 5065.43697103 -5003.79939236 entropy T*S EENTRO = 0.01160062 eigenvalues EBANDS = -557.31750828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.57281840 eV energy without entropy = -87.58441902 energy(sigma->0) = -87.57668527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.6507034E-03 (-0.2507805E-04) number of electron 50.0000075 magnetization augmentation part 2.0170453 magnetization Broyden mixing: rms(total) = 0.15824E-02 rms(broyden)= 0.15793E-02 rms(prec ) = 0.26068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8096 6.2649 2.7595 2.6021 1.9665 0.9728 0.9728 1.1383 1.0223 1.0223 1.0651 1.0651 0.8639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2848.53204378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92430011 PAW double counting = 5064.63388852 -5002.99573076 entropy T*S EENTRO = 0.01160059 eigenvalues EBANDS = -557.30870083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.57346911 eV energy without entropy = -87.58506970 energy(sigma->0) = -87.57733597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.7648407E-03 (-0.9554224E-05) number of electron 50.0000075 magnetization augmentation part 2.0172716 magnetization Broyden mixing: rms(total) = 0.16903E-02 rms(broyden)= 0.16898E-02 rms(prec ) = 0.22590E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8277 6.8697 3.1275 2.4951 2.1390 0.9812 0.9812 1.3202 0.9990 0.9990 1.0530 1.0530 0.8820 0.8598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2848.51032328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91953281 PAW double counting = 5063.80859652 -5002.17019306 entropy T*S EENTRO = 0.01160059 eigenvalues EBANDS = -557.32666456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.57423395 eV energy without entropy = -87.58583453 energy(sigma->0) = -87.57810081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 509 total energy-change (2. order) :-0.1444218E-03 (-0.1284899E-05) number of electron 50.0000075 magnetization augmentation part 2.0172585 magnetization Broyden mixing: rms(total) = 0.85563E-03 rms(broyden)= 0.85549E-03 rms(prec ) = 0.11920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8810 7.1396 3.6249 2.5871 2.1572 1.6427 1.0210 1.0210 1.0481 1.0481 1.0734 1.0734 1.0856 0.9524 0.8593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2848.50872410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91910389 PAW double counting = 5064.07498634 -5002.43652151 entropy T*S EENTRO = 0.01160059 eigenvalues EBANDS = -557.32804063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.57437837 eV energy without entropy = -87.58597896 energy(sigma->0) = -87.57824523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.1671224E-03 (-0.6696685E-05) number of electron 50.0000075 magnetization augmentation part 2.0170977 magnetization Broyden mixing: rms(total) = 0.99077E-03 rms(broyden)= 0.98966E-03 rms(prec ) = 0.12663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8297 7.1932 3.7278 2.4995 2.3932 1.3141 1.3141 1.0790 1.0790 1.0138 1.0138 1.0764 1.0764 0.9492 0.8580 0.8580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2848.51759586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91985102 PAW double counting = 5064.65565513 -5003.01732260 entropy T*S EENTRO = 0.01160060 eigenvalues EBANDS = -557.31995083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.57454549 eV energy without entropy = -87.58614609 energy(sigma->0) = -87.57841236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1741488E-04 (-0.5704836E-06) number of electron 50.0000075 magnetization augmentation part 2.0171316 magnetization Broyden mixing: rms(total) = 0.45671E-03 rms(broyden)= 0.45661E-03 rms(prec ) = 0.58798E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8989 7.5546 4.1362 2.8187 2.2332 2.2332 1.1308 1.1308 0.9945 0.9945 1.2893 1.0017 1.0017 1.0497 1.0497 0.8819 0.8819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2848.50901452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91933816 PAW double counting = 5064.20426314 -5002.56583603 entropy T*S EENTRO = 0.01160060 eigenvalues EBANDS = -557.32813130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.57456291 eV energy without entropy = -87.58616350 energy(sigma->0) = -87.57842977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.3253302E-04 (-0.8479438E-06) number of electron 50.0000075 magnetization augmentation part 2.0171314 magnetization Broyden mixing: rms(total) = 0.15518E-03 rms(broyden)= 0.15466E-03 rms(prec ) = 0.20906E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8899 7.7731 4.5274 2.8134 2.4907 2.1246 1.4461 1.1164 1.1164 0.9885 0.9885 1.0210 1.0210 1.0047 1.0047 0.9344 0.9344 0.8224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2848.50684322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91957053 PAW double counting = 5064.15683419 -5002.51843937 entropy T*S EENTRO = 0.01160060 eigenvalues EBANDS = -557.33053521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.57459544 eV energy without entropy = -87.58619604 energy(sigma->0) = -87.57846230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5939432E-05 (-0.1632258E-06) number of electron 50.0000075 magnetization augmentation part 2.0171314 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.05806585 -Hartree energ DENC = -2848.50441081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91944042 PAW double counting = 5064.08760547 -5002.44921778 entropy T*S EENTRO = 0.01160060 eigenvalues EBANDS = -557.33283632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.57460138 eV energy without entropy = -87.58620198 energy(sigma->0) = -87.57846824 -------------------------------------------------------------------------------------------------------- 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 -79.9284 2 -79.7070 3 -79.7465 4 -79.4652 5 -93.3955 6 -93.2932 7 -93.5300 8 -93.3129 9 -40.0367 10 -40.0247 11 -39.8158 12 -39.7685 13 -39.7854 14 -39.7611 15 -38.3793 16 -39.1702 17 -39.7044 18 -43.5670 E-fermi : -4.6094 XC(G=0): -2.6828 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2750 2.00000 2 -23.6373 2.00000 3 -23.3669 2.00000 4 -23.1839 2.00000 5 -14.2127 2.00000 6 -13.3815 2.00000 7 -12.6453 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-.309E+02 0.361E+02 0.198E+02 0.122E-02 -.718E-04 -.105E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69057 2.31403 4.81737 0.107313 -0.321601 -0.148580 5.59468 4.64959 3.79815 -0.998200 0.792435 0.442380 3.31612 3.70392 6.66719 0.042499 -0.369091 -0.961836 3.17664 6.45898 5.84123 -0.292212 -2.414050 1.337647 3.31070 2.32404 5.67167 -0.025354 1.375240 0.976437 6.02873 3.14342 4.37962 -0.138357 0.860039 -0.259623 2.75747 5.20072 7.05779 0.296299 1.537923 -0.982139 5.12847 6.28035 4.01369 -0.082564 1.505022 -0.754414 3.28077 1.17153 6.58631 -0.026050 -0.222784 0.075131 2.15206 2.39573 4.76451 -0.185291 -0.053503 -0.158269 6.68401 2.39073 3.27767 -0.037204 0.085853 0.013184 6.93373 3.31521 5.55212 -0.036582 0.001010 -0.016453 1.26056 5.05025 7.13728 0.289105 0.328203 -0.029930 3.44370 5.48386 8.36477 -0.227341 0.195966 -0.285106 3.63933 7.66951 3.69891 1.205731 -1.937738 0.504129 5.67937 6.94898 2.81239 0.455578 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2.912 0.006 4.152 5 0.674 0.948 0.293 1.915 6 0.671 0.944 0.296 1.911 7 0.666 0.881 0.250 1.797 8 0.678 0.846 0.165 1.689 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.149 0.001 0.000 0.150 14 0.149 0.001 0.000 0.150 15 0.117 0.000 0.000 0.117 16 0.152 0.001 0.000 0.153 17 0.149 0.001 0.000 0.150 18 0.141 0.005 0.000 0.147 -------------------------------------------------- tot 9.10 15.41 1.02 25.53 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 167.306 User time (sec): 166.330 System time (sec): 0.976 Elapsed time (sec): 167.770 Maximum memory used (kb): 894200. Average memory used (kb): N/A Minor page faults: 163036 Major page faults: 0 Voluntary context switches: 5354