vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:53:55 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.236 0.475- 5 1.64 6 1.65 2 0.544 0.475 0.374- 6 1.64 8 1.64 3 0.334 0.377 0.661- 7 1.64 5 1.64 4 0.281 0.635 0.601- 18 0.97 7 1.65 5 0.329 0.245 0.563- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.596 0.331 0.432- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.529 0.639 0.380- 16 1.48 15 1.49 17 1.49 2 1.64 9 0.323 0.123 0.648- 5 1.49 10 0.213 0.253 0.470- 5 1.49 11 0.667 0.259 0.323- 6 1.49 12 0.684 0.354 0.551- 6 1.49 13 0.121 0.498 0.737- 7 1.49 14 0.341 0.553 0.840- 7 1.49 15 0.387 0.677 0.358- 8 1.49 16 0.613 0.699 0.274- 8 1.48 17 0.574 0.690 0.513- 8 1.49 18 0.338 0.713 0.615- 4 0.97 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) 0.467964440 0.236182700 0.475109480 0.544320890 0.474984740 0.374068200 0.333929320 0.376998940 0.660544160 0.281432080 0.635451180 0.601444960 0.329192820 0.244809460 0.563004630 0.595689870 0.330653140 0.432172770 0.267467320 0.516649110 0.715443240 0.529028340 0.638649920 0.380253910 0.322861060 0.122804280 0.648066110 0.213071620 0.252713940 0.469560580 0.666984140 0.259170440 0.323235100 0.683690040 0.353672690 0.550726720 0.121453770 0.498406780 0.737374400 0.340856420 0.552971170 0.839656080 0.386711180 0.676646610 0.358068750 0.613301660 0.698893850 0.274039620 0.574125970 0.690172840 0.512919740 0.338005200 0.712686170 0.615369540 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) 0.46796444 0.23618270 0.47510948 0.54432089 0.47498474 0.37406820 0.33392932 0.37699894 0.66054416 0.28143208 0.63545118 0.60144496 0.32919282 0.24480946 0.56300463 0.59568987 0.33065314 0.43217277 0.26746732 0.51664911 0.71544324 0.52902834 0.63864992 0.38025391 0.32286106 0.12280428 0.64806611 0.21307162 0.25271394 0.46956058 0.66698414 0.25917044 0.32323510 0.68369004 0.35367269 0.55072672 0.12145377 0.49840678 0.73737440 0.34085642 0.55297117 0.83965608 0.38671118 0.67664661 0.35806875 0.61330166 0.69889385 0.27403962 0.57412597 0.69017284 0.51291974 0.33800520 0.71268617 0.61536954 position of ions in cartesian coordinates (Angst): 4.67964440 2.36182700 4.75109480 5.44320890 4.74984740 3.74068200 3.33929320 3.76998940 6.60544160 2.81432080 6.35451180 6.01444960 3.29192820 2.44809460 5.63004630 5.95689870 3.30653140 4.32172770 2.67467320 5.16649110 7.15443240 5.29028340 6.38649920 3.80253910 3.22861060 1.22804280 6.48066110 2.13071620 2.52713940 4.69560580 6.66984140 2.59170440 3.23235100 6.83690040 3.53672690 5.50726720 1.21453770 4.98406780 7.37374400 3.40856420 5.52971170 8.39656080 3.86711180 6.76646610 3.58068750 6.13301660 6.98893850 2.74039620 5.74125970 6.90172840 5.12919740 3.38005200 7.12686170 6.15369540 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1338 Maximum index for augmentation-charges 4062 (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) : 0.3680887E+03 (-0.1429614E+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 = 912.36212819 -Hartree energ DENC = -2706.53737992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92207788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00511070 eigenvalues EBANDS = -270.37784699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.08868645 eV energy without entropy = 368.09379714 energy(sigma->0) = 368.09039001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3634641E+03 (-0.3486587E+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 = 912.36212819 -Hartree energ DENC = -2706.53737992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92207788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00407725 eigenvalues EBANDS = -633.85112965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.62459173 eV energy without entropy = 4.62051449 energy(sigma->0) = 4.62323265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1002742E+03 (-0.9993866E+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 = 912.36212819 -Hartree energ DENC = -2706.53737992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92207788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01798819 eigenvalues EBANDS = -734.13921178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.64957946 eV energy without entropy = -95.66756765 energy(sigma->0) = -95.65557552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4528023E+01 (-0.4517781E+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 = 912.36212819 -Hartree energ DENC = -2706.53737992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92207788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02498118 eigenvalues EBANDS = -738.67422778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17760247 eV energy without entropy = -100.20258365 energy(sigma->0) = -100.18592953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8776182E-01 (-0.8771995E-01) number of electron 49.9999881 magnetization augmentation part 2.6737264 magnetization Broyden mixing: rms(total) = 0.22230E+01 rms(broyden)= 0.22219E+01 rms(prec ) = 0.27338E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2706.53737992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92207788 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02451992 eigenvalues EBANDS = -738.76152835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26536429 eV energy without entropy = -100.28988421 energy(sigma->0) = -100.27353760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8616751E+01 (-0.3097871E+01) number of electron 49.9999899 magnetization augmentation part 2.1124011 magnetization Broyden mixing: rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01 rms(prec ) = 0.13042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1682 1.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2809.63338273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66399000 PAW double counting = 3104.96223818 -3043.37943594 entropy T*S EENTRO = 0.02002206 eigenvalues EBANDS = -632.27932460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64861364 eV energy without entropy = -91.66863571 energy(sigma->0) = -91.65528766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8241215E+00 (-0.1832384E+00) number of electron 49.9999902 magnetization augmentation part 2.0241913 magnetization Broyden mixing: rms(total) = 0.48372E+00 rms(broyden)= 0.48365E+00 rms(prec ) = 0.59157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2600 1.1405 1.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2836.02504776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.75460820 PAW double counting = 4734.31563959 -4672.85058439 entropy T*S EENTRO = 0.01933557 eigenvalues EBANDS = -607.03572269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82449209 eV energy without entropy = -90.84382766 energy(sigma->0) = -90.83093728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3884300E+00 (-0.5611794E-01) number of electron 49.9999901 magnetization augmentation part 2.0475213 magnetization Broyden mixing: rms(total) = 0.16914E+00 rms(broyden)= 0.16913E+00 rms(prec ) = 0.23185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4681 2.2033 1.1005 1.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2851.12912820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98752158 PAW double counting = 5442.09718930 -5380.63439157 entropy T*S EENTRO = 0.01845158 eigenvalues EBANDS = -592.77298415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43606206 eV energy without entropy = -90.45451365 energy(sigma->0) = -90.44221259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9107544E-01 (-0.1406552E-01) number of electron 49.9999900 magnetization augmentation part 2.0508103 magnetization Broyden mixing: rms(total) = 0.43600E-01 rms(broyden)= 0.43576E-01 rms(prec ) = 0.87707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5046 2.3588 1.1074 1.1074 1.4447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2867.49047817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02964750 PAW double counting = 5751.64664051 -5690.24077524 entropy T*S EENTRO = 0.01833967 eigenvalues EBANDS = -577.30564026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34498662 eV energy without entropy = -90.36332629 energy(sigma->0) = -90.35109984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6690183E-02 (-0.4574013E-02) number of electron 49.9999901 magnetization augmentation part 2.0400991 magnetization Broyden mixing: rms(total) = 0.31846E-01 rms(broyden)= 0.31833E-01 rms(prec ) = 0.55308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5444 2.2868 2.2868 0.9129 1.1179 1.1179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2876.30148151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39409918 PAW double counting = 5784.45857333 -5723.06603760 entropy T*S EENTRO = 0.01800507 eigenvalues EBANDS = -568.83873428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33829644 eV energy without entropy = -90.35630151 energy(sigma->0) = -90.34429813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3715078E-02 (-0.7117611E-03) number of electron 49.9999901 magnetization augmentation part 2.0421998 magnetization Broyden mixing: rms(total) = 0.14779E-01 rms(broyden)= 0.14777E-01 rms(prec ) = 0.33648E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5511 2.6980 1.9562 1.0498 1.1490 1.2269 1.2269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2877.69206847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35901068 PAW double counting = 5732.99800516 -5671.57278484 entropy T*S EENTRO = 0.01796723 eigenvalues EBANDS = -567.44942067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34201152 eV energy without entropy = -90.35997875 energy(sigma->0) = -90.34800059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3334796E-02 (-0.6692198E-03) number of electron 49.9999901 magnetization augmentation part 2.0460892 magnetization Broyden mixing: rms(total) = 0.12590E-01 rms(broyden)= 0.12580E-01 rms(prec ) = 0.23209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 2.7148 2.5688 0.9500 1.1381 1.1381 1.1073 1.1073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2880.19564514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43112943 PAW double counting = 5731.28743787 -5669.84947088 entropy T*S EENTRO = 0.01805160 eigenvalues EBANDS = -565.03412857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34534631 eV energy without entropy = -90.36339791 energy(sigma->0) = -90.35136351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) :-0.2870741E-02 (-0.1272868E-03) number of electron 49.9999901 magnetization augmentation part 2.0454588 magnetization Broyden mixing: rms(total) = 0.77930E-02 rms(broyden)= 0.77922E-02 rms(prec ) = 0.15087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6828 3.5066 2.5403 2.1168 0.9305 1.0892 1.0892 1.0948 1.0948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2881.00077624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41016151 PAW double counting = 5710.53124437 -5649.08852148 entropy T*S EENTRO = 0.01792010 eigenvalues EBANDS = -564.21552469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34821705 eV energy without entropy = -90.36613715 energy(sigma->0) = -90.35419042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3121602E-02 (-0.1342340E-03) number of electron 49.9999901 magnetization augmentation part 2.0441034 magnetization Broyden mixing: rms(total) = 0.54488E-02 rms(broyden)= 0.54459E-02 rms(prec ) = 0.89762E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7269 4.4078 2.4400 2.4400 1.0212 1.0212 1.1429 1.1429 1.0437 0.8823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2882.53345533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44875226 PAW double counting = 5722.70533157 -5661.26329686 entropy T*S EENTRO = 0.01780626 eigenvalues EBANDS = -562.72375593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35133865 eV energy without entropy = -90.36914492 energy(sigma->0) = -90.35727407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.2459018E-02 (-0.4389488E-04) number of electron 49.9999901 magnetization augmentation part 2.0431162 magnetization Broyden mixing: rms(total) = 0.39731E-02 rms(broyden)= 0.39716E-02 rms(prec ) = 0.60005E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7835 5.2416 2.6931 2.2441 1.4828 1.0777 1.0777 1.0912 1.0912 0.9177 0.9177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2883.05174162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46168200 PAW double counting = 5727.62677071 -5666.18802815 entropy T*S EENTRO = 0.01782564 eigenvalues EBANDS = -562.21758563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35379767 eV energy without entropy = -90.37162331 energy(sigma->0) = -90.35973955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1312925E-02 (-0.5502499E-04) number of electron 49.9999901 magnetization augmentation part 2.0447716 magnetization Broyden mixing: rms(total) = 0.32345E-02 rms(broyden)= 0.32314E-02 rms(prec ) = 0.45779E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8662 5.7841 2.8769 2.6588 1.8083 1.0398 1.0398 1.1552 1.1552 1.2033 0.9190 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2882.93808394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44526943 PAW double counting = 5721.26885395 -5659.82603486 entropy T*S EENTRO = 0.01784262 eigenvalues EBANDS = -562.32023718 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35511060 eV energy without entropy = -90.37295322 energy(sigma->0) = -90.36105814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.8841105E-03 (-0.1854574E-04) number of electron 49.9999901 magnetization augmentation part 2.0447436 magnetization Broyden mixing: rms(total) = 0.16817E-02 rms(broyden)= 0.16809E-02 rms(prec ) = 0.22380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8361 6.3576 2.9920 2.4747 2.0473 1.0153 1.0153 1.1274 1.1274 1.0251 1.0251 0.9745 0.8520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2883.03104643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44659077 PAW double counting = 5723.98490695 -5662.54257205 entropy T*S EENTRO = 0.01780653 eigenvalues EBANDS = -562.22895987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35599471 eV energy without entropy = -90.37380124 energy(sigma->0) = -90.36193022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1288337E-03 (-0.3069357E-05) number of electron 49.9999901 magnetization augmentation part 2.0446124 magnetization Broyden mixing: rms(total) = 0.10153E-02 rms(broyden)= 0.10150E-02 rms(prec ) = 0.14309E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9210 6.6908 3.4477 2.5974 2.3797 1.6109 1.0012 1.0012 1.1467 1.1467 1.0789 1.0789 0.8966 0.8966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2883.00909290 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44526457 PAW double counting = 5723.83157819 -5662.38925283 entropy T*S EENTRO = 0.01780612 eigenvalues EBANDS = -562.24970608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35612354 eV energy without entropy = -90.37392966 energy(sigma->0) = -90.36205891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 558 total energy-change (2. order) :-0.2503954E-03 (-0.4461333E-05) number of electron 49.9999901 magnetization augmentation part 2.0443123 magnetization Broyden mixing: rms(total) = 0.47437E-03 rms(broyden)= 0.47368E-03 rms(prec ) = 0.66466E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9196 7.3195 4.0030 2.6344 2.2685 1.6430 0.9918 0.9918 1.1051 1.1051 1.0731 1.0731 0.9581 0.8540 0.8540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2883.00989873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44546343 PAW double counting = 5725.15881761 -5663.71668503 entropy T*S EENTRO = 0.01778940 eigenvalues EBANDS = -562.24914001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35637394 eV energy without entropy = -90.37416334 energy(sigma->0) = -90.36230374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3099771E-04 (-0.3007841E-06) number of electron 49.9999901 magnetization augmentation part 2.0442802 magnetization Broyden mixing: rms(total) = 0.46083E-03 rms(broyden)= 0.46078E-03 rms(prec ) = 0.61141E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9546 7.4913 4.1279 2.6783 2.1492 2.1492 1.2229 1.2229 1.0357 1.0357 1.2024 1.2024 0.9744 0.9744 0.9501 0.9021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2883.00272931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44519266 PAW double counting = 5725.07415898 -5663.63210959 entropy T*S EENTRO = 0.01779354 eigenvalues EBANDS = -562.25599060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35640493 eV energy without entropy = -90.37419848 energy(sigma->0) = -90.36233612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.5672141E-04 (-0.8276979E-06) number of electron 49.9999901 magnetization augmentation part 2.0442784 magnetization Broyden mixing: rms(total) = 0.24529E-03 rms(broyden)= 0.24511E-03 rms(prec ) = 0.32168E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9630 7.7146 4.5377 2.6439 2.6439 2.1303 1.5835 1.0153 1.0153 1.1414 1.1414 1.1094 1.1094 0.9286 0.9286 0.8823 0.8823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2882.99365813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44503625 PAW double counting = 5724.44323955 -5663.00128055 entropy T*S EENTRO = 0.01780500 eigenvalues EBANDS = -562.26488316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35646166 eV energy without entropy = -90.37426666 energy(sigma->0) = -90.36239666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1279697E-04 (-0.4199618E-06) number of electron 49.9999901 magnetization augmentation part 2.0443706 magnetization Broyden mixing: rms(total) = 0.29112E-03 rms(broyden)= 0.29100E-03 rms(prec ) = 0.36572E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9306 7.7812 4.7290 2.7516 2.7516 2.1108 1.7319 1.0477 1.0477 1.0491 1.0491 1.0638 1.0638 0.9826 0.9826 0.8947 0.8947 0.8880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2882.97917721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44422437 PAW double counting = 5724.07460161 -5662.63250064 entropy T*S EENTRO = 0.01780183 eigenvalues EBANDS = -562.27870380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35647445 eV energy without entropy = -90.37427629 energy(sigma->0) = -90.36240840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2454074E-05 (-0.7775133E-07) number of electron 49.9999901 magnetization augmentation part 2.0443706 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.36212819 -Hartree energ DENC = -2882.98030434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44428510 PAW double counting = 5724.11528626 -5662.67321141 entropy T*S EENTRO = 0.01779814 eigenvalues EBANDS = -562.27761004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35647691 eV energy without entropy = -90.37427505 energy(sigma->0) = -90.36240962 -------------------------------------------------------------------------------------------------------- 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 -79.6408 2 -79.6220 3 -79.7107 4 -79.6454 5 -93.1507 6 -93.0624 7 -93.0213 8 -92.6661 9 -39.6966 10 -39.6774 11 -39.5936 12 -39.5861 13 -39.5895 14 -39.6764 15 -39.5479 16 -39.6130 17 -39.7306 18 -44.0422 E-fermi : -5.7478 XC(G=0): -2.6440 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2366 2.00000 2 -23.9903 2.00000 3 -23.6465 2.00000 4 -23.3250 2.00000 5 -14.0511 2.00000 6 -13.4441 2.00000 7 -12.5927 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0.913E+01 0.249E+02 0.350E+02 -.104E-02 0.746E-03 0.811E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67964 2.36183 4.75109 -0.030705 0.046694 0.038733 5.44321 4.74985 3.74068 0.009788 -0.090357 0.010359 3.33929 3.76999 6.60544 -0.073503 -0.121981 -0.026526 2.81432 6.35451 6.01445 -0.140808 -0.011037 0.021105 3.29193 2.44809 5.63005 0.063128 0.012329 -0.007920 5.95690 3.30653 4.32173 0.028569 0.052096 -0.045117 2.67467 5.16649 7.15443 -0.029547 0.136003 -0.003764 5.29028 6.38650 3.80254 -0.128538 -0.015374 -0.065226 3.22861 1.22804 6.48066 -0.019827 0.014698 -0.008335 2.13072 2.52714 4.69561 0.031189 0.011551 0.049826 6.66984 2.59170 3.23235 0.005893 -0.008166 0.012788 6.83690 3.53673 5.50727 -0.045817 -0.010126 -0.030163 1.21454 4.98407 7.37374 0.031288 -0.101488 0.024684 3.40856 5.52971 8.39656 -0.015450 0.033989 0.034174 3.86711 6.76647 3.58069 0.071138 -0.001942 -0.057192 6.13302 6.98894 2.74040 0.121274 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2.954 0.010 4.206 5 0.671 0.955 0.304 1.930 6 0.671 0.956 0.307 1.934 7 0.673 0.962 0.302 1.937 8 0.687 0.981 0.206 1.875 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 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 0.153 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 162.418 User time (sec): 161.434 System time (sec): 0.984 Elapsed time (sec): 162.951 Maximum memory used (kb): 892724. Average memory used (kb): N/A Minor page faults: 154471 Major page faults: 0 Voluntary context switches: 4719