vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 10:21:45 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 0.459 0.259 0.480- 5 1.64 6 1.64 2 0.548 0.491 0.377- 6 1.64 8 1.64 3 0.307 0.366 0.677- 5 1.64 7 1.65 4 0.288 0.635 0.623- 18 0.96 7 1.64 5 0.326 0.241 0.573- 9 1.49 10 1.50 1 1.64 3 1.64 6 0.592 0.343 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.252 0.514 0.728- 14 1.49 13 1.50 4 1.64 3 1.65 8 0.563 0.654 0.377- 16 1.48 17 1.49 15 1.50 2 1.64 9 0.341 0.116 0.653- 5 1.49 10 0.209 0.233 0.480- 5 1.50 11 0.656 0.267 0.322- 6 1.48 12 0.685 0.357 0.548- 6 1.49 13 0.104 0.500 0.750- 7 1.50 14 0.323 0.551 0.853- 7 1.49 15 0.426 0.716 0.379- 8 1.50 16 0.632 0.698 0.253- 8 1.48 17 0.638 0.698 0.498- 8 1.49 18 0.261 0.633 0.530- 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) 0.459488200 0.258664100 0.479536640 0.547787850 0.490859890 0.376786080 0.307291840 0.366493390 0.676740990 0.287647680 0.635194790 0.622930670 0.326152700 0.240989520 0.572843460 0.592096660 0.343135510 0.431990250 0.251509810 0.513610370 0.727539590 0.563255590 0.654463520 0.376900440 0.340643380 0.116060450 0.653113000 0.208548800 0.233419360 0.480034120 0.655696780 0.266788260 0.321856510 0.684732500 0.357407190 0.548009370 0.104090330 0.499634300 0.749811140 0.323009750 0.550692050 0.852608470 0.426396980 0.715767590 0.378971580 0.632307670 0.698497310 0.253099300 0.638053860 0.698037220 0.497976220 0.261375660 0.632803140 0.530309770 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) 0.45948820 0.25866410 0.47953664 0.54778785 0.49085989 0.37678608 0.30729184 0.36649339 0.67674099 0.28764768 0.63519479 0.62293067 0.32615270 0.24098952 0.57284346 0.59209666 0.34313551 0.43199025 0.25150981 0.51361037 0.72753959 0.56325559 0.65446352 0.37690044 0.34064338 0.11606045 0.65311300 0.20854880 0.23341936 0.48003412 0.65569678 0.26678826 0.32185651 0.68473250 0.35740719 0.54800937 0.10409033 0.49963430 0.74981114 0.32300975 0.55069205 0.85260847 0.42639698 0.71576759 0.37897158 0.63230767 0.69849731 0.25309930 0.63805386 0.69803722 0.49797622 0.26137566 0.63280314 0.53030977 position of ions in cartesian coordinates (Angst): 4.59488200 2.58664100 4.79536640 5.47787850 4.90859890 3.76786080 3.07291840 3.66493390 6.76740990 2.87647680 6.35194790 6.22930670 3.26152700 2.40989520 5.72843460 5.92096660 3.43135510 4.31990250 2.51509810 5.13610370 7.27539590 5.63255590 6.54463520 3.76900440 3.40643380 1.16060450 6.53113000 2.08548800 2.33419360 4.80034120 6.55696780 2.66788260 3.21856510 6.84732500 3.57407190 5.48009370 1.04090330 4.99634300 7.49811140 3.23009750 5.50692050 8.52608470 4.26396980 7.15767590 3.78971580 6.32307670 6.98497310 2.53099300 6.38053860 6.98037220 4.97976220 2.61375660 6.32803140 5.30309770 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1349 Maximum index for augmentation-charges 4066 (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) : 0.3665699E+03 (-0.1429143E+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 = 846.21951225 -Hartree energ DENC = -2640.47578950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80583602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00653585 eigenvalues EBANDS = -271.69792124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.56991967 eV energy without entropy = 366.57645552 energy(sigma->0) = 366.57209829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3657207E+03 (-0.3535783E+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 = 846.21951225 -Hartree energ DENC = -2640.47578950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80583602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00371169 eigenvalues EBANDS = -637.42882795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.84926050 eV energy without entropy = 0.84554881 energy(sigma->0) = 0.84802327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9679537E+02 (-0.9648791E+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 = 846.21951225 -Hartree energ DENC = -2640.47578950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80583602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01963309 eigenvalues EBANDS = -734.24012163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.94611179 eV energy without entropy = -95.96574487 energy(sigma->0) = -95.95265615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4346190E+01 (-0.4336903E+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 = 846.21951225 -Hartree energ DENC = -2640.47578950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80583602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02500994 eigenvalues EBANDS = -738.59168824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29230153 eV energy without entropy = -100.31731148 energy(sigma->0) = -100.30063818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8449257E-01 (-0.8446516E-01) number of electron 50.0000060 magnetization augmentation part 2.6836143 magnetization Broyden mixing: rms(total) = 0.22265E+01 rms(broyden)= 0.22254E+01 rms(prec ) = 0.27387E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2640.47578950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80583602 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02467811 eigenvalues EBANDS = -738.67584897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37679411 eV energy without entropy = -100.40147222 energy(sigma->0) = -100.38502014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8688338E+01 (-0.3147173E+01) number of electron 50.0000052 magnetization augmentation part 2.1204137 magnetization Broyden mixing: rms(total) = 0.11713E+01 rms(broyden)= 0.11710E+01 rms(prec ) = 0.13052E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1644 1.1644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2744.04504958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59231532 PAW double counting = 3107.28977600 -3045.71833713 entropy T*S EENTRO = 0.02560362 eigenvalues EBANDS = -631.68742728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68845561 eV energy without entropy = -91.71405923 energy(sigma->0) = -91.69699015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8314534E+00 (-0.1799936E+00) number of electron 50.0000050 magnetization augmentation part 2.0329573 magnetization Broyden mixing: rms(total) = 0.48330E+00 rms(broyden)= 0.48323E+00 rms(prec ) = 0.59062E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2568 1.1352 1.3784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2770.21210331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68598565 PAW double counting = 4731.50192773 -4670.04781718 entropy T*S EENTRO = 0.02553016 eigenvalues EBANDS = -606.66518873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85700223 eV energy without entropy = -90.88253240 energy(sigma->0) = -90.86551229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3867679E+00 (-0.5489591E-01) number of electron 50.0000051 magnetization augmentation part 2.0538689 magnetization Broyden mixing: rms(total) = 0.17122E+00 rms(broyden)= 0.17121E+00 rms(prec ) = 0.23282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.2047 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2785.36582918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93624830 PAW double counting = 5439.72625198 -5378.27879200 entropy T*S EENTRO = 0.02469220 eigenvalues EBANDS = -592.36746907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47023431 eV energy without entropy = -90.49492651 energy(sigma->0) = -90.47846504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8976436E-01 (-0.1426105E-01) number of electron 50.0000051 magnetization augmentation part 2.0581769 magnetization Broyden mixing: rms(total) = 0.44705E-01 rms(broyden)= 0.44682E-01 rms(prec ) = 0.88077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4857 2.3236 1.1167 1.1167 1.3859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2801.44296014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97475349 PAW double counting = 5751.40927511 -5690.01611575 entropy T*S EENTRO = 0.02454769 eigenvalues EBANDS = -577.18463380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38046995 eV energy without entropy = -90.40501764 energy(sigma->0) = -90.38865251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6098450E-02 (-0.4482542E-02) number of electron 50.0000050 magnetization augmentation part 2.0474778 magnetization Broyden mixing: rms(total) = 0.32970E-01 rms(broyden)= 0.32953E-01 rms(prec ) = 0.57827E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.1342 2.1342 0.8891 1.1027 1.1027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2809.55939172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31781707 PAW double counting = 5779.68693784 -5718.30779164 entropy T*S EENTRO = 0.02471931 eigenvalues EBANDS = -569.39132582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37437150 eV energy without entropy = -90.39909081 energy(sigma->0) = -90.38261127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3028361E-02 (-0.5875664E-03) number of electron 50.0000051 magnetization augmentation part 2.0492525 magnetization Broyden mixing: rms(total) = 0.14696E-01 rms(broyden)= 0.14694E-01 rms(prec ) = 0.36490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 2.6229 2.1175 1.0333 1.0333 1.1480 1.1480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2810.70716302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29277304 PAW double counting = 5741.03987580 -5679.63287552 entropy T*S EENTRO = 0.02470200 eigenvalues EBANDS = -568.24937561 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37739986 eV energy without entropy = -90.40210186 energy(sigma->0) = -90.38563386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3828753E-02 (-0.6948140E-03) number of electron 50.0000051 magnetization augmentation part 2.0530845 magnetization Broyden mixing: rms(total) = 0.12291E-01 rms(broyden)= 0.12282E-01 rms(prec ) = 0.24175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5262 2.6545 2.6545 0.9671 1.1462 1.1462 1.0576 1.0576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2813.48023530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36789861 PAW double counting = 5733.82300613 -5672.40054260 entropy T*S EENTRO = 0.02455773 eigenvalues EBANDS = -565.57057663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38122861 eV energy without entropy = -90.40578634 energy(sigma->0) = -90.38941452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.3960616E-02 (-0.1318795E-03) number of electron 50.0000051 magnetization augmentation part 2.0519879 magnetization Broyden mixing: rms(total) = 0.72319E-02 rms(broyden)= 0.72305E-02 rms(prec ) = 0.14569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6910 3.6528 2.5257 2.1659 0.9361 1.0785 1.0785 1.0452 1.0452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2814.78050333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36947952 PAW double counting = 5715.81712503 -5654.39008982 entropy T*S EENTRO = 0.02457175 eigenvalues EBANDS = -564.28043582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38518923 eV energy without entropy = -90.40976098 energy(sigma->0) = -90.39337981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3504169E-02 (-0.1279739E-03) number of electron 50.0000051 magnetization augmentation part 2.0508272 magnetization Broyden mixing: rms(total) = 0.51656E-02 rms(broyden)= 0.51635E-02 rms(prec ) = 0.84037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7001 4.3507 2.4294 2.4294 0.9920 0.9920 1.1348 1.1348 0.9828 0.8548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2816.26707205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40707603 PAW double counting = 5727.03002955 -5665.60269933 entropy T*S EENTRO = 0.02450618 eigenvalues EBANDS = -562.83519722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38869340 eV energy without entropy = -90.41319958 energy(sigma->0) = -90.39686212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1926680E-02 (-0.2576774E-04) number of electron 50.0000051 magnetization augmentation part 2.0507164 magnetization Broyden mixing: rms(total) = 0.27520E-02 rms(broyden)= 0.27513E-02 rms(prec ) = 0.50083E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8317 5.3853 2.6887 2.2782 1.7284 1.0380 1.0380 1.1234 1.1234 0.9437 0.9701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2816.53920784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40761314 PAW double counting = 5725.38159239 -5663.95532491 entropy T*S EENTRO = 0.02448303 eigenvalues EBANDS = -562.56443934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39062008 eV energy without entropy = -90.41510311 energy(sigma->0) = -90.39878109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1679248E-02 (-0.4830192E-04) number of electron 50.0000051 magnetization augmentation part 2.0520403 magnetization Broyden mixing: rms(total) = 0.31188E-02 rms(broyden)= 0.31166E-02 rms(prec ) = 0.43183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8350 5.9363 2.7892 2.5727 1.7448 1.0119 1.0119 0.9027 1.0221 1.0221 1.0854 1.0854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2816.45239430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39109700 PAW double counting = 5721.08908901 -5659.66005209 entropy T*S EENTRO = 0.02448206 eigenvalues EBANDS = -562.63918446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39229933 eV energy without entropy = -90.41678139 energy(sigma->0) = -90.40046001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4209431E-03 (-0.7375480E-05) number of electron 50.0000051 magnetization augmentation part 2.0515732 magnetization Broyden mixing: rms(total) = 0.19039E-02 rms(broyden)= 0.19037E-02 rms(prec ) = 0.26027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8260 6.1912 2.7906 2.1883 2.1883 1.1184 1.1184 1.1685 1.1685 1.0882 1.0882 0.9208 0.8821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2816.58391786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39708776 PAW double counting = 5724.80178889 -5663.37425019 entropy T*S EENTRO = 0.02447547 eigenvalues EBANDS = -562.51256779 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39272027 eV energy without entropy = -90.41719574 energy(sigma->0) = -90.40087876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3882614E-03 (-0.1394672E-04) number of electron 50.0000051 magnetization augmentation part 2.0512909 magnetization Broyden mixing: rms(total) = 0.13004E-02 rms(broyden)= 0.12987E-02 rms(prec ) = 0.17856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8971 6.8835 3.5258 2.5249 2.1510 1.3530 1.0657 1.0657 1.0970 1.0970 0.9345 0.9345 1.0147 1.0147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2816.53516147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39325819 PAW double counting = 5724.90212278 -5663.47430974 entropy T*S EENTRO = 0.02445337 eigenvalues EBANDS = -562.55813511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39310853 eV energy without entropy = -90.41756190 energy(sigma->0) = -90.40125965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1554014E-03 (-0.1480084E-05) number of electron 50.0000051 magnetization augmentation part 2.0512603 magnetization Broyden mixing: rms(total) = 0.98659E-03 rms(broyden)= 0.98651E-03 rms(prec ) = 0.12846E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9275 7.0781 3.7946 2.4395 2.4395 1.8390 1.1623 1.1623 1.0474 1.0474 1.0940 1.0940 0.9084 0.9084 0.9694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2816.54495843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39370105 PAW double counting = 5725.80578756 -5664.37808293 entropy T*S EENTRO = 0.02445760 eigenvalues EBANDS = -562.54883223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39326393 eV energy without entropy = -90.41772153 energy(sigma->0) = -90.40141647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.8643994E-04 (-0.3217312E-05) number of electron 50.0000051 magnetization augmentation part 2.0513090 magnetization Broyden mixing: rms(total) = 0.46508E-03 rms(broyden)= 0.46420E-03 rms(prec ) = 0.61103E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8549 7.1625 3.9033 2.4521 2.4521 1.8410 1.1241 1.1241 1.0268 1.0268 1.1069 1.1069 1.0212 0.9148 0.9148 0.6457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2816.52781005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39307117 PAW double counting = 5725.18797030 -5663.75994503 entropy T*S EENTRO = 0.02446526 eigenvalues EBANDS = -562.56576546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39335037 eV energy without entropy = -90.41781563 energy(sigma->0) = -90.40150546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2264008E-04 (-0.4458503E-06) number of electron 50.0000051 magnetization augmentation part 2.0513696 magnetization Broyden mixing: rms(total) = 0.33105E-03 rms(broyden)= 0.33090E-03 rms(prec ) = 0.43837E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9371 7.5215 4.5011 2.6275 2.6275 2.0075 1.6244 1.0663 1.0663 1.0327 1.0327 1.0837 1.0837 0.9211 0.9211 0.9383 0.9383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2816.52434536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39294175 PAW double counting = 5724.95202676 -5663.52398322 entropy T*S EENTRO = 0.02445860 eigenvalues EBANDS = -562.56913498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39337301 eV energy without entropy = -90.41783161 energy(sigma->0) = -90.40152588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 413 total energy-change (2. order) :-0.2135792E-04 (-0.4873320E-06) number of electron 50.0000051 magnetization augmentation part 2.0513820 magnetization Broyden mixing: rms(total) = 0.19440E-03 rms(broyden)= 0.19418E-03 rms(prec ) = 0.25689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9120 7.7324 4.8406 2.8426 2.5153 1.7828 1.7416 1.0531 1.0531 1.0086 1.0086 1.1013 1.1013 0.9252 0.9199 0.9199 0.9788 0.9788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2816.52247350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39286350 PAW double counting = 5724.75728438 -5663.32928546 entropy T*S EENTRO = 0.02445426 eigenvalues EBANDS = -562.57090099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39339437 eV energy without entropy = -90.41784863 energy(sigma->0) = -90.40154579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3518855E-05 (-0.9321852E-07) number of electron 50.0000051 magnetization augmentation part 2.0513820 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.21951225 -Hartree energ DENC = -2816.52429101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39298515 PAW double counting = 5724.86164934 -5663.43369084 entropy T*S EENTRO = 0.02445681 eigenvalues EBANDS = -562.56917080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39339789 eV energy without entropy = -90.41785470 energy(sigma->0) = -90.40155016 -------------------------------------------------------------------------------------------------------- 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 -79.6741 2 -79.6842 3 -79.6455 4 -79.6661 5 -93.1355 6 -93.0955 7 -92.9814 8 -92.7529 9 -39.6493 10 -39.6385 11 -39.6030 12 -39.5849 13 -39.4682 14 -39.5533 15 -39.6995 16 -39.7316 17 -39.6864 18 -44.0845 E-fermi : -5.7485 XC(G=0): -2.6691 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2246 2.00000 2 -24.0194 2.00000 3 -23.6523 2.00000 4 -23.3165 2.00000 5 -14.1383 2.00000 6 -13.4637 2.00000 7 -12.6650 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-.135E+02 -.633E+01 -.666E+01 -.584E-03 -.111E-02 0.835E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.59488 2.58664 4.79537 0.092994 0.046276 -0.034539 5.47788 4.90860 3.76786 0.000552 -0.160822 -0.055881 3.07292 3.66493 6.76741 -0.016034 0.110176 -0.016413 2.87648 6.35195 6.22931 0.199431 0.117478 0.232645 3.26153 2.40990 5.72843 -0.133338 0.021030 0.012326 5.92097 3.43136 4.31990 -0.045902 -0.087184 0.100305 2.51510 5.13610 7.27540 -0.058613 -0.326716 0.127126 5.63256 6.54464 3.76900 -0.233959 0.121001 0.136151 3.40643 1.16060 6.53113 -0.000545 0.086329 -0.045914 2.08549 2.33419 4.80034 0.075837 0.014591 0.118226 6.55697 2.66788 3.21857 -0.020825 0.002908 -0.049996 6.84733 3.57407 5.48009 -0.012765 0.061262 -0.001256 1.04090 4.99634 7.49811 0.094831 0.036655 -0.071515 3.23010 5.50692 8.52608 -0.039621 -0.042379 -0.061117 4.26397 7.15768 3.78972 0.093142 -0.056890 -0.032108 6.32308 6.98497 2.53099 0.096747 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2.956 0.010 4.210 5 0.669 0.952 0.310 1.930 6 0.669 0.957 0.309 1.935 7 0.673 0.955 0.300 1.928 8 0.687 0.979 0.206 1.873 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.151 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.16 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 159.597 User time (sec): 158.305 System time (sec): 1.292 Elapsed time (sec): 159.891 Maximum memory used (kb): 891336. Average memory used (kb): N/A Minor page faults: 186196 Major page faults: 0 Voluntary context switches: 4739