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 03:28:58 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 0.466 0.251 0.476- 6 1.64 5 1.65 2 0.555 0.477 0.355- 8 1.64 6 1.65 3 0.326 0.378 0.669- 5 1.64 7 1.65 4 0.267 0.643 0.628- 18 0.97 7 1.65 5 0.327 0.251 0.566- 9 1.49 10 1.49 3 1.64 1 1.65 6 0.597 0.335 0.428- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.257 0.514 0.731- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.537 0.639 0.365- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.325 0.125 0.644- 5 1.49 10 0.211 0.260 0.472- 5 1.49 11 0.668 0.252 0.327- 6 1.48 12 0.684 0.366 0.545- 6 1.49 13 0.111 0.493 0.750- 7 1.49 14 0.330 0.540 0.858- 7 1.49 15 0.398 0.673 0.326- 8 1.49 16 0.635 0.707 0.275- 8 1.49 17 0.560 0.687 0.506- 8 1.50 18 0.355 0.681 0.609- 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) 0.465665150 0.251191330 0.476389360 0.555481940 0.476716600 0.355174230 0.326205920 0.378246090 0.669081310 0.267368850 0.643330340 0.628338280 0.327210800 0.250917140 0.565525070 0.597494760 0.334841030 0.427693150 0.257130320 0.514126260 0.730989040 0.537059420 0.639367650 0.365061450 0.324988670 0.124549900 0.643911110 0.211222870 0.259942460 0.472389640 0.667860410 0.252403450 0.326641860 0.683826790 0.365576560 0.545251480 0.111237270 0.492779090 0.750460920 0.330008670 0.539982890 0.858128950 0.397566010 0.673096800 0.325969260 0.635321810 0.707102440 0.275425410 0.559614150 0.687147190 0.505904560 0.354822170 0.681200670 0.608722850 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) 0.46566515 0.25119133 0.47638936 0.55548194 0.47671660 0.35517423 0.32620592 0.37824609 0.66908131 0.26736885 0.64333034 0.62833828 0.32721080 0.25091714 0.56552507 0.59749476 0.33484103 0.42769315 0.25713032 0.51412626 0.73098904 0.53705942 0.63936765 0.36506145 0.32498867 0.12454990 0.64391111 0.21122287 0.25994246 0.47238964 0.66786041 0.25240345 0.32664186 0.68382679 0.36557656 0.54525148 0.11123727 0.49277909 0.75046092 0.33000867 0.53998289 0.85812895 0.39756601 0.67309680 0.32596926 0.63532181 0.70710244 0.27542541 0.55961415 0.68714719 0.50590456 0.35482217 0.68120067 0.60872285 position of ions in cartesian coordinates (Angst): 4.65665150 2.51191330 4.76389360 5.55481940 4.76716600 3.55174230 3.26205920 3.78246090 6.69081310 2.67368850 6.43330340 6.28338280 3.27210800 2.50917140 5.65525070 5.97494760 3.34841030 4.27693150 2.57130320 5.14126260 7.30989040 5.37059420 6.39367650 3.65061450 3.24988670 1.24549900 6.43911110 2.11222870 2.59942460 4.72389640 6.67860410 2.52403450 3.26641860 6.83826790 3.65576560 5.45251480 1.11237270 4.92779090 7.50460920 3.30008670 5.39982890 8.58128950 3.97566010 6.73096800 3.25969260 6.35321810 7.07102440 2.75425410 5.59614150 6.87147190 5.05904560 3.54822170 6.81200670 6.08722850 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4065 (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) : 0.3656408E+03 (-0.1429781E+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 = 842.95853610 -Hartree energ DENC = -2637.72172478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84462666 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00040108 eigenvalues EBANDS = -272.16586472 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.64079233 eV energy without entropy = 365.64039126 energy(sigma->0) = 365.64065864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.3624244E+03 (-0.3495725E+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 = 842.95853610 -Hartree energ DENC = -2637.72172478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84462666 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00315029 eigenvalues EBANDS = -634.59299129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.21641497 eV energy without entropy = 3.21326468 energy(sigma->0) = 3.21536487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.9872751E+02 (-0.9837781E+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 = 842.95853610 -Hartree energ DENC = -2637.72172478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84462666 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02223472 eigenvalues EBANDS = -733.33958914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.51109844 eV energy without entropy = -95.53333316 energy(sigma->0) = -95.51851002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4689921E+01 (-0.4678668E+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 = 842.95853610 -Hartree energ DENC = -2637.72172478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84462666 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02993323 eigenvalues EBANDS = -738.03720829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20101909 eV energy without entropy = -100.23095232 energy(sigma->0) = -100.21099683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9409520E-01 (-0.9404554E-01) number of electron 49.9999906 magnetization augmentation part 2.6712368 magnetization Broyden mixing: rms(total) = 0.22198E+01 rms(broyden)= 0.22188E+01 rms(prec ) = 0.27296E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2637.72172478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84462666 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02949792 eigenvalues EBANDS = -738.13086818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29511429 eV energy without entropy = -100.32461221 energy(sigma->0) = -100.30494693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8620391E+01 (-0.3099035E+01) number of electron 49.9999920 magnetization augmentation part 2.1074564 magnetization Broyden mixing: rms(total) = 0.11650E+01 rms(broyden)= 0.11646E+01 rms(prec ) = 0.12970E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 1.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2740.52430444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61088185 PAW double counting = 3102.96818519 -3041.37913125 entropy T*S EENTRO = 0.02671738 eigenvalues EBANDS = -631.97075946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67472343 eV energy without entropy = -91.70144080 energy(sigma->0) = -91.68362922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7997338E+00 (-0.1830515E+00) number of electron 49.9999922 magnetization augmentation part 2.0211898 magnetization Broyden mixing: rms(total) = 0.48401E+00 rms(broyden)= 0.48394E+00 rms(prec ) = 0.58882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2659 1.1411 1.3906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2766.50737088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69396227 PAW double counting = 4720.90193610 -4659.42083836 entropy T*S EENTRO = 0.02566552 eigenvalues EBANDS = -607.16203156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87498961 eV energy without entropy = -90.90065514 energy(sigma->0) = -90.88354479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3745872E+00 (-0.5534348E-01) number of electron 49.9999921 magnetization augmentation part 2.0440597 magnetization Broyden mixing: rms(total) = 0.16642E+00 rms(broyden)= 0.16641E+00 rms(prec ) = 0.22542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 2.1987 1.1026 1.1026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2781.36548305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93477446 PAW double counting = 5441.01645523 -5379.53629772 entropy T*S EENTRO = 0.02264202 eigenvalues EBANDS = -593.16618064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50040240 eV energy without entropy = -90.52304442 energy(sigma->0) = -90.50794974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8156060E-01 (-0.1305942E-01) number of electron 49.9999921 magnetization augmentation part 2.0474587 magnetization Broyden mixing: rms(total) = 0.42331E-01 rms(broyden)= 0.42308E-01 rms(prec ) = 0.83192E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5303 2.3882 1.1105 1.1105 1.5118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2797.02056805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95056344 PAW double counting = 5742.71745301 -5681.29222973 entropy T*S EENTRO = 0.02130310 eigenvalues EBANDS = -578.38905087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41884180 eV energy without entropy = -90.44014490 energy(sigma->0) = -90.42594283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4499093E-02 (-0.4772865E-02) number of electron 49.9999922 magnetization augmentation part 2.0364816 magnetization Broyden mixing: rms(total) = 0.32603E-01 rms(broyden)= 0.32588E-01 rms(prec ) = 0.54320E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5370 2.2461 2.2461 0.9284 1.1323 1.1323 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2805.54120134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31821877 PAW double counting = 5780.05069688 -5718.64124698 entropy T*S EENTRO = 0.02048757 eigenvalues EBANDS = -570.21498490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41434270 eV energy without entropy = -90.43483027 energy(sigma->0) = -90.42117189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4216620E-02 (-0.8684229E-03) number of electron 49.9999922 magnetization augmentation part 2.0407039 magnetization Broyden mixing: rms(total) = 0.11580E-01 rms(broyden)= 0.11577E-01 rms(prec ) = 0.30617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5442 2.6538 1.9757 1.0071 1.2212 1.2037 1.2037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2806.08502541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24223353 PAW double counting = 5721.48400917 -5660.03872208 entropy T*S EENTRO = 0.02035801 eigenvalues EBANDS = -569.63509984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41855932 eV energy without entropy = -90.43891733 energy(sigma->0) = -90.42534533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3134586E-02 (-0.6138780E-03) number of electron 49.9999921 magnetization augmentation part 2.0434835 magnetization Broyden mixing: rms(total) = 0.12886E-01 rms(broyden)= 0.12879E-01 rms(prec ) = 0.23010E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 2.6160 2.6160 0.9588 1.1400 1.1400 1.0519 1.0519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2808.75180761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33206463 PAW double counting = 5727.43916905 -5665.98608227 entropy T*S EENTRO = 0.02001291 eigenvalues EBANDS = -567.06873792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42169391 eV energy without entropy = -90.44170683 energy(sigma->0) = -90.42836488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.2590821E-02 (-0.1433242E-03) number of electron 49.9999921 magnetization augmentation part 2.0417903 magnetization Broyden mixing: rms(total) = 0.79076E-02 rms(broyden)= 0.79062E-02 rms(prec ) = 0.14798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6398 3.2775 2.5949 1.9164 0.9245 1.0895 1.0895 1.1129 1.1129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2809.72968541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32828921 PAW double counting = 5711.62758333 -5650.17173742 entropy T*S EENTRO = 0.01988429 eigenvalues EBANDS = -566.09230603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42428473 eV energy without entropy = -90.44416902 energy(sigma->0) = -90.43091283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3303801E-02 (-0.1725182E-03) number of electron 49.9999922 magnetization augmentation part 2.0401308 magnetization Broyden mixing: rms(total) = 0.76441E-02 rms(broyden)= 0.76404E-02 rms(prec ) = 0.10824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6927 4.2379 2.4214 2.4214 1.1584 1.1584 1.0400 0.8766 0.9600 0.9600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2811.24148760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36775412 PAW double counting = 5721.85886749 -5660.40332557 entropy T*S EENTRO = 0.01965915 eigenvalues EBANDS = -564.62274341 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42758853 eV energy without entropy = -90.44724768 energy(sigma->0) = -90.43414158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.1428476E-02 (-0.2922361E-04) number of electron 49.9999921 magnetization augmentation part 2.0395707 magnetization Broyden mixing: rms(total) = 0.55484E-02 rms(broyden)= 0.55477E-02 rms(prec ) = 0.78430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7064 4.7079 2.5015 2.5015 1.0673 1.0673 1.1175 1.1175 1.0164 0.9837 0.9837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2811.68093233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37922443 PAW double counting = 5723.45972243 -5662.00557188 entropy T*S EENTRO = 0.01957086 eigenvalues EBANDS = -564.19471782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42901701 eV energy without entropy = -90.44858787 energy(sigma->0) = -90.43554063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1323288E-02 (-0.1085522E-03) number of electron 49.9999921 magnetization augmentation part 2.0417815 magnetization Broyden mixing: rms(total) = 0.38202E-02 rms(broyden)= 0.38141E-02 rms(prec ) = 0.53960E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8039 5.6271 2.6872 2.6872 1.6613 1.0426 1.0426 1.0915 1.0915 1.0191 1.0191 0.8735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2811.57802251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36409846 PAW double counting = 5717.51050992 -5656.05237281 entropy T*S EENTRO = 0.01963932 eigenvalues EBANDS = -564.28787996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43034030 eV energy without entropy = -90.44997961 energy(sigma->0) = -90.43688673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 730 total energy-change (2. order) :-0.8546237E-03 (-0.1637417E-04) number of electron 49.9999921 magnetization augmentation part 2.0415446 magnetization Broyden mixing: rms(total) = 0.31401E-02 rms(broyden)= 0.31398E-02 rms(prec ) = 0.39201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7992 6.1650 2.8555 2.2206 2.2206 1.0052 1.0052 1.0669 1.0669 1.0758 1.0758 0.9628 0.8706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2811.67845496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36419484 PAW double counting = 5718.37403619 -5656.91752460 entropy T*S EENTRO = 0.01964831 eigenvalues EBANDS = -564.18678200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43119492 eV energy without entropy = -90.45084323 energy(sigma->0) = -90.43774436 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2340882E-03 (-0.3684664E-05) number of electron 49.9999921 magnetization augmentation part 2.0415776 magnetization Broyden mixing: rms(total) = 0.22849E-02 rms(broyden)= 0.22848E-02 rms(prec ) = 0.29227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9226 6.8655 3.5101 2.5540 2.0869 1.6732 1.0740 1.0740 1.1250 1.1250 1.0559 1.0559 0.8969 0.8969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2811.61267252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35905699 PAW double counting = 5717.94669883 -5656.48929076 entropy T*S EENTRO = 0.01960479 eigenvalues EBANDS = -564.24851365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43142901 eV energy without entropy = -90.45103380 energy(sigma->0) = -90.43796394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 635 total energy-change (2. order) :-0.2888181E-03 (-0.1021719E-04) number of electron 49.9999921 magnetization augmentation part 2.0409319 magnetization Broyden mixing: rms(total) = 0.75882E-03 rms(broyden)= 0.75665E-03 rms(prec ) = 0.97390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8847 7.0890 3.8487 2.5703 2.2047 1.0528 1.0528 1.4468 1.1082 1.1082 1.1423 1.1423 0.9545 0.8506 0.8145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2811.67198789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36248762 PAW double counting = 5722.40337745 -5660.94672664 entropy T*S EENTRO = 0.01954690 eigenvalues EBANDS = -564.19210257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43171783 eV energy without entropy = -90.45126472 energy(sigma->0) = -90.43823346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.3111432E-04 (-0.1720271E-05) number of electron 49.9999921 magnetization augmentation part 2.0409363 magnetization Broyden mixing: rms(total) = 0.70438E-03 rms(broyden)= 0.70410E-03 rms(prec ) = 0.87688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8793 7.3170 3.9230 2.5910 2.1817 1.6805 1.0993 1.0993 1.2220 1.2220 1.1772 1.1772 0.9859 0.8486 0.8486 0.8161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2811.66183313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36176544 PAW double counting = 5721.66069514 -5660.20398306 entropy T*S EENTRO = 0.01956813 eigenvalues EBANDS = -564.20164876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43174894 eV energy without entropy = -90.45131707 energy(sigma->0) = -90.43827165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.4668639E-04 (-0.1304204E-05) number of electron 49.9999921 magnetization augmentation part 2.0409395 magnetization Broyden mixing: rms(total) = 0.80470E-03 rms(broyden)= 0.80452E-03 rms(prec ) = 0.10179E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8790 7.4957 4.1714 2.5287 2.5287 1.9397 1.1045 1.1045 1.0590 1.0590 1.1685 1.1685 1.1517 0.9280 0.9280 0.9218 0.8058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2811.66787158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36248431 PAW double counting = 5721.13186497 -5659.67541881 entropy T*S EENTRO = 0.01959342 eigenvalues EBANDS = -564.19613524 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43179563 eV energy without entropy = -90.45138905 energy(sigma->0) = -90.43832677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.2018800E-04 (-0.3980624E-06) number of electron 49.9999921 magnetization augmentation part 2.0409125 magnetization Broyden mixing: rms(total) = 0.55760E-03 rms(broyden)= 0.55757E-03 rms(prec ) = 0.70373E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8927 7.6321 4.5067 2.6958 2.6958 2.1482 1.4641 1.0992 1.0992 1.1336 1.1336 1.1049 1.1049 0.9577 0.9577 0.8931 0.8401 0.7093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2811.65850215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36213645 PAW double counting = 5720.76038164 -5659.30387079 entropy T*S EENTRO = 0.01958409 eigenvalues EBANDS = -564.20523235 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43181582 eV energy without entropy = -90.45139990 energy(sigma->0) = -90.43834384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.6779344E-05 (-0.8718410E-06) number of electron 49.9999921 magnetization augmentation part 2.0409125 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 842.95853610 -Hartree energ DENC = -2811.64885948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36163552 PAW double counting = 5720.41838745 -5658.96166735 entropy T*S EENTRO = 0.01957089 eigenvalues EBANDS = -564.21457691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43182259 eV energy without entropy = -90.45139348 energy(sigma->0) = -90.43834622 -------------------------------------------------------------------------------------------------------- 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 -79.7251 2 -79.7287 3 -79.6895 4 -79.5838 5 -93.1666 6 -93.1313 7 -92.9586 8 -92.8796 9 -39.7020 10 -39.6911 11 -39.6747 12 -39.6529 13 -39.6111 14 -39.5375 15 -39.7787 16 -39.8264 17 -39.9272 18 -43.8538 E-fermi : -5.8320 XC(G=0): -2.6568 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2075 2.00000 2 -24.0033 2.00000 3 -23.6812 2.00000 4 -23.3710 2.00000 5 -14.1248 2.00000 6 -13.4204 2.00000 7 -12.6440 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0.202E+02 0.100E+02 0.230E+02 -.946E-03 0.200E-02 0.277E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65665 2.51191 4.76389 -0.199539 -0.040241 0.097541 5.55482 4.76717 3.55174 0.078813 -0.280439 0.079294 3.26206 3.78246 6.69081 0.028224 -0.133796 -0.079887 2.67369 6.43330 6.28338 0.022118 -0.042830 -0.012076 3.27211 2.50917 5.65525 0.088623 0.047103 -0.049227 5.97495 3.34841 4.27693 0.104141 0.220008 -0.105530 2.57130 5.14126 7.30989 -0.003671 0.089705 0.018149 5.37059 6.39368 3.65061 -0.027171 0.122782 -0.008257 3.24989 1.24550 6.43911 -0.001145 0.017453 0.005442 2.11223 2.59942 4.72390 0.000134 -0.003139 0.006922 6.67860 2.52403 3.26642 0.004793 -0.041326 -0.015420 6.83827 3.65577 5.45251 -0.007573 -0.010237 0.024798 1.11237 4.92779 7.50461 0.033309 0.022891 -0.008551 3.30009 5.39983 8.58129 -0.024144 0.026426 0.026059 3.97566 6.73097 3.25969 -0.016484 0.067972 -0.042921 6.35322 7.07102 2.75425 -0.035293 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2.944 0.010 4.199 5 0.671 0.954 0.305 1.930 6 0.671 0.958 0.308 1.937 7 0.674 0.960 0.300 1.935 8 0.687 0.980 0.207 1.874 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 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 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.857 User time (sec): 161.845 System time (sec): 1.012 Elapsed time (sec): 163.092 Maximum memory used (kb): 895712. Average memory used (kb): N/A Minor page faults: 172691 Major page faults: 0 Voluntary context switches: 6008