vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:52:30 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.469 0.235 0.479- 5 1.62 6 1.64 2 0.560 0.469 0.375- 6 1.67 8 1.72 3 0.332 0.374 0.664- 7 1.65 5 1.69 4 0.304 0.641 0.601- 18 0.98 7 1.66 5 0.330 0.238 0.563- 9 1.48 10 1.48 1 1.62 3 1.69 6 0.603 0.319 0.436- 11 1.49 12 1.49 1 1.64 2 1.67 7 0.274 0.521 0.711- 14 1.50 13 1.51 3 1.65 4 1.66 8 0.513 0.634 0.389- 16 1.48 17 1.51 2 1.72 9 0.324 0.120 0.652- 5 1.48 10 0.215 0.247 0.472- 5 1.48 11 0.671 0.242 0.328- 6 1.49 12 0.691 0.337 0.555- 6 1.49 13 0.125 0.500 0.724- 7 1.51 14 0.344 0.543 0.843- 7 1.50 15 0.375 0.736 0.359- 16 0.585 0.698 0.278- 8 1.48 17 0.574 0.682 0.518- 8 1.51 18 0.324 0.735 0.584- 4 0.98 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) 0.468553270 0.235232820 0.478676510 0.559528470 0.468946110 0.375275090 0.331659640 0.373753330 0.663869000 0.304327180 0.640982300 0.600570390 0.329992150 0.237847720 0.563375710 0.602566060 0.319252260 0.436035750 0.273934820 0.520629280 0.711348120 0.512602470 0.633796480 0.389496110 0.324456630 0.120200720 0.652216140 0.214685690 0.247419190 0.471663930 0.670616990 0.241998610 0.328435610 0.690786680 0.337347940 0.555067240 0.124661680 0.499626490 0.724189710 0.343680910 0.543025400 0.842552290 0.375413980 0.736352620 0.358556810 0.584691940 0.698315780 0.277578050 0.574272470 0.682452510 0.518204350 0.323655110 0.735338420 0.583947190 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) 0.46855327 0.23523282 0.47867651 0.55952847 0.46894611 0.37527509 0.33165964 0.37375333 0.66386900 0.30432718 0.64098230 0.60057039 0.32999215 0.23784772 0.56337571 0.60256606 0.31925226 0.43603575 0.27393482 0.52062928 0.71134812 0.51260247 0.63379648 0.38949611 0.32445663 0.12020072 0.65221614 0.21468569 0.24741919 0.47166393 0.67061699 0.24199861 0.32843561 0.69078668 0.33734794 0.55506724 0.12466168 0.49962649 0.72418971 0.34368091 0.54302540 0.84255229 0.37541398 0.73635262 0.35855681 0.58469194 0.69831578 0.27757805 0.57427247 0.68245251 0.51820435 0.32365511 0.73533842 0.58394719 position of ions in cartesian coordinates (Angst): 4.68553270 2.35232820 4.78676510 5.59528470 4.68946110 3.75275090 3.31659640 3.73753330 6.63869000 3.04327180 6.40982300 6.00570390 3.29992150 2.37847720 5.63375710 6.02566060 3.19252260 4.36035750 2.73934820 5.20629280 7.11348120 5.12602470 6.33796480 3.89496110 3.24456630 1.20200720 6.52216140 2.14685690 2.47419190 4.71663930 6.70616990 2.41998610 3.28435610 6.90786680 3.37347940 5.55067240 1.24661680 4.99626490 7.24189710 3.43680910 5.43025400 8.42552290 3.75413980 7.36352620 3.58556810 5.84691940 6.98315780 2.77578050 5.74272470 6.82452510 5.18204350 3.23655110 7.35338420 5.83947190 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3632839E+03 (-0.1424726E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2682.39886365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.43868078 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01238162 eigenvalues EBANDS = -265.31804487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.28392997 eV energy without entropy = 363.29631160 energy(sigma->0) = 363.28805718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3584414E+03 (-0.3455827E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2682.39886365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.43868078 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00384765 eigenvalues EBANDS = -623.77572013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.84248399 eV energy without entropy = 4.83863634 energy(sigma->0) = 4.84120144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9876605E+02 (-0.9837432E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2682.39886365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.43868078 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01257496 eigenvalues EBANDS = -722.55050088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.92356945 eV energy without entropy = -93.93614441 energy(sigma->0) = -93.92776110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4750375E+01 (-0.4736556E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2682.39886365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.43868078 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159586 eigenvalues EBANDS = -727.29989652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.67394419 eV energy without entropy = -98.68554005 energy(sigma->0) = -98.67780948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1016830E+00 (-0.1016364E+00) number of electron 49.9999967 magnetization augmentation part 2.6852339 magnetization Broyden mixing: rms(total) = 0.21639E+01 rms(broyden)= 0.21627E+01 rms(prec ) = 0.26836E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2682.39886365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.43868078 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159585 eigenvalues EBANDS = -727.40157953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.77562720 eV energy without entropy = -98.78722306 energy(sigma->0) = -98.77949249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8576874E+01 (-0.3131817E+01) number of electron 49.9999966 magnetization augmentation part 2.1111212 magnetization Broyden mixing: rms(total) = 0.11224E+01 rms(broyden)= 0.11220E+01 rms(prec ) = 0.12564E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1335 1.1335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2783.86743923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.07710693 PAW double counting = 3004.97081265 -2943.33964473 entropy T*S EENTRO = 0.02514431 eigenvalues EBANDS = -622.54960557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19875310 eV energy without entropy = -90.22389741 energy(sigma->0) = -90.20713453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7766835E+00 (-0.1731240E+00) number of electron 49.9999967 magnetization augmentation part 2.0279792 magnetization Broyden mixing: rms(total) = 0.47640E+00 rms(broyden)= 0.47634E+00 rms(prec ) = 0.58531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2422 1.1435 1.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2806.95155599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.94120118 PAW double counting = 4440.44022402 -4378.89296706 entropy T*S EENTRO = 0.02729814 eigenvalues EBANDS = -600.47114246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.42206963 eV energy without entropy = -89.44936777 energy(sigma->0) = -89.43116901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3757843E+00 (-0.6076203E-01) number of electron 49.9999969 magnetization augmentation part 2.0485044 magnetization Broyden mixing: rms(total) = 0.17063E+00 rms(broyden)= 0.17060E+00 rms(prec ) = 0.23315E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4452 2.1380 1.0988 1.0988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2821.32209399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12393002 PAW double counting = 5069.61160530 -5008.06312661 entropy T*S EENTRO = 0.02592003 eigenvalues EBANDS = -586.90739258 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.04628529 eV energy without entropy = -89.07220532 energy(sigma->0) = -89.05492530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8750421E-01 (-0.1343792E-01) number of electron 49.9999968 magnetization augmentation part 2.0512781 magnetization Broyden mixing: rms(total) = 0.45509E-01 rms(broyden)= 0.45477E-01 rms(prec ) = 0.89265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4176 2.3170 1.1235 1.1235 1.1063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2836.68207802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.10127047 PAW double counting = 5310.48436156 -5248.99352042 entropy T*S EENTRO = 0.02725309 eigenvalues EBANDS = -572.38094030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.95878108 eV energy without entropy = -88.98603418 energy(sigma->0) = -88.96786545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.7032830E-02 (-0.2837314E-02) number of electron 49.9999969 magnetization augmentation part 2.0432669 magnetization Broyden mixing: rms(total) = 0.32964E-01 rms(broyden)= 0.32946E-01 rms(prec ) = 0.63183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3684 2.2692 1.6809 1.0446 1.0446 0.8028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2842.85800311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38012988 PAW double counting = 5341.81163991 -5280.33488521 entropy T*S EENTRO = 0.02693902 eigenvalues EBANDS = -566.46244128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.95174825 eV energy without entropy = -88.97868727 energy(sigma->0) = -88.96072793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.8762499E-03 (-0.6853426E-03) number of electron 49.9999968 magnetization augmentation part 2.0440205 magnetization Broyden mixing: rms(total) = 0.17073E-01 rms(broyden)= 0.17062E-01 rms(prec ) = 0.41274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4406 2.4256 2.4256 1.1205 1.1205 0.9174 0.6343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2845.33765032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.43606276 PAW double counting = 5320.24375739 -5258.75219753 entropy T*S EENTRO = 0.02698658 eigenvalues EBANDS = -564.05445594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.95262450 eV energy without entropy = -88.97961108 energy(sigma->0) = -88.96162003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3413904E-02 (-0.4454145E-03) number of electron 49.9999968 magnetization augmentation part 2.0470196 magnetization Broyden mixing: rms(total) = 0.14291E-01 rms(broyden)= 0.14287E-01 rms(prec ) = 0.27665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3852 2.4558 2.4558 1.0583 1.0583 1.0113 1.0113 0.6453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2848.11713059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.48920688 PAW double counting = 5291.24056659 -5229.72849610 entropy T*S EENTRO = 0.02662158 eigenvalues EBANDS = -561.35167932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.95603841 eV energy without entropy = -88.98265999 energy(sigma->0) = -88.96491227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2517363E-02 (-0.2795550E-03) number of electron 49.9999968 magnetization augmentation part 2.0440341 magnetization Broyden mixing: rms(total) = 0.77076E-02 rms(broyden)= 0.77033E-02 rms(prec ) = 0.17892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4774 2.9987 2.5809 1.5362 1.0158 1.0158 1.0809 0.9600 0.6310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2849.81553339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54184807 PAW double counting = 5300.34040966 -5238.83002768 entropy T*S EENTRO = 0.02696777 eigenvalues EBANDS = -559.70709275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.95855577 eV energy without entropy = -88.98552354 energy(sigma->0) = -88.96754503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.3352678E-02 (-0.1741536E-03) number of electron 49.9999968 magnetization augmentation part 2.0455748 magnetization Broyden mixing: rms(total) = 0.75056E-02 rms(broyden)= 0.75031E-02 rms(prec ) = 0.12347E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 3.4911 2.5186 1.9863 1.1157 1.1157 0.9535 0.9535 0.8874 0.6329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2850.86860459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.53754853 PAW double counting = 5289.44304381 -5227.92212696 entropy T*S EENTRO = 0.02699065 eigenvalues EBANDS = -558.66363244 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.96190845 eV energy without entropy = -88.98889910 energy(sigma->0) = -88.97090533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.2009647E-02 (-0.5704939E-04) number of electron 49.9999968 magnetization augmentation part 2.0448418 magnetization Broyden mixing: rms(total) = 0.28093E-02 rms(broyden)= 0.28063E-02 rms(prec ) = 0.65699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6273 4.5076 2.5499 2.2430 1.0414 1.0414 1.1200 1.1200 1.1593 0.8520 0.6383 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2851.55681471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.55402463 PAW double counting = 5290.68973256 -5229.17029146 entropy T*S EENTRO = 0.02690378 eigenvalues EBANDS = -557.99234542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.96391809 eV energy without entropy = -88.99082187 energy(sigma->0) = -88.97288602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2089526E-02 (-0.2748212E-04) number of electron 49.9999968 magnetization augmentation part 2.0450027 magnetization Broyden mixing: rms(total) = 0.24532E-02 rms(broyden)= 0.24508E-02 rms(prec ) = 0.42828E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6670 5.1961 2.5943 2.3867 1.4353 1.0326 1.0326 1.0566 1.0566 1.0202 0.8831 0.6423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2851.84642222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.55216978 PAW double counting = 5291.61553022 -5230.09598985 entropy T*S EENTRO = 0.02698281 eigenvalues EBANDS = -557.70315090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.96600762 eV energy without entropy = -88.99299043 energy(sigma->0) = -88.97500189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.9601447E-03 (-0.7837036E-05) number of electron 49.9999968 magnetization augmentation part 2.0450709 magnetization Broyden mixing: rms(total) = 0.13290E-02 rms(broyden)= 0.13284E-02 rms(prec ) = 0.24495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7850 6.2188 2.8393 2.5397 1.8542 1.0534 1.0534 1.1190 1.1190 1.1444 1.0055 0.6437 0.8296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2851.93463957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54965793 PAW double counting = 5291.41843012 -5229.89937750 entropy T*S EENTRO = 0.02695268 eigenvalues EBANDS = -557.61286396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.96696777 eV energy without entropy = -88.99392044 energy(sigma->0) = -88.97595199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) :-0.6494093E-03 (-0.9463971E-05) number of electron 49.9999968 magnetization augmentation part 2.0452495 magnetization Broyden mixing: rms(total) = 0.10537E-02 rms(broyden)= 0.10528E-02 rms(prec ) = 0.15794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8226 6.6612 3.1600 2.3513 2.1616 1.2688 1.2688 1.1661 1.1661 1.0301 1.0301 0.9668 0.6438 0.8192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2851.91979415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54592368 PAW double counting = 5291.68890256 -5230.17001386 entropy T*S EENTRO = 0.02698102 eigenvalues EBANDS = -557.62448897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.96761717 eV energy without entropy = -88.99459819 energy(sigma->0) = -88.97661085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2422615E-03 (-0.4370128E-05) number of electron 49.9999968 magnetization augmentation part 2.0452303 magnetization Broyden mixing: rms(total) = 0.77686E-03 rms(broyden)= 0.77631E-03 rms(prec ) = 0.10935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8348 6.9809 3.5968 2.3882 2.3882 1.5339 1.1249 1.1249 1.0109 1.0109 1.0859 1.0859 0.6439 0.8735 0.8381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2851.89453489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54415911 PAW double counting = 5291.54406939 -5230.02478561 entropy T*S EENTRO = 0.02697497 eigenvalues EBANDS = -557.64861495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.96785944 eV energy without entropy = -88.99483440 energy(sigma->0) = -88.97685109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.9173963E-04 (-0.1087598E-05) number of electron 49.9999968 magnetization augmentation part 2.0452169 magnetization Broyden mixing: rms(total) = 0.40439E-03 rms(broyden)= 0.40418E-03 rms(prec ) = 0.59697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8815 7.4714 4.0741 2.6182 2.2599 1.8376 1.1658 1.1658 1.1305 1.1305 1.0075 1.0075 0.6435 0.9265 0.9115 0.8715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2851.89910748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54441111 PAW double counting = 5291.81472827 -5230.29547091 entropy T*S EENTRO = 0.02697363 eigenvalues EBANDS = -557.64435834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.96795118 eV energy without entropy = -88.99492480 energy(sigma->0) = -88.97694238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) :-0.5017763E-04 (-0.1929144E-05) number of electron 49.9999968 magnetization augmentation part 2.0451687 magnetization Broyden mixing: rms(total) = 0.50682E-03 rms(broyden)= 0.50625E-03 rms(prec ) = 0.66517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8606 7.5806 4.2825 2.6445 2.4589 1.6019 1.6019 1.0522 1.0522 1.1129 1.1129 0.9877 0.9877 0.6435 0.8492 0.9004 0.9004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2851.90616071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54514681 PAW double counting = 5292.13431093 -5230.61525063 entropy T*S EENTRO = 0.02698272 eigenvalues EBANDS = -557.63790302 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.96800135 eV energy without entropy = -88.99498407 energy(sigma->0) = -88.97699559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.2646458E-04 (-0.3447433E-06) number of electron 49.9999968 magnetization augmentation part 2.0451833 magnetization Broyden mixing: rms(total) = 0.14200E-03 rms(broyden)= 0.14177E-03 rms(prec ) = 0.20162E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8866 7.7077 4.5623 2.8536 2.3229 2.3229 1.0318 1.0318 1.2927 1.2927 1.1368 1.1368 1.0054 1.0054 0.6436 1.0303 0.8481 0.8481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2851.89776842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54474543 PAW double counting = 5291.91422237 -5230.39508649 entropy T*S EENTRO = 0.02697796 eigenvalues EBANDS = -557.64599122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.96802782 eV energy without entropy = -88.99500578 energy(sigma->0) = -88.97702047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1043762E-04 (-0.4671228E-06) number of electron 49.9999968 magnetization augmentation part 2.0451896 magnetization Broyden mixing: rms(total) = 0.21665E-03 rms(broyden)= 0.21641E-03 rms(prec ) = 0.27510E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8853 7.8126 4.7585 2.8129 2.8129 2.3401 1.3818 1.3818 1.0229 1.0229 1.1426 1.1426 0.9831 0.9831 1.1056 0.6436 0.8432 0.8729 0.8729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2851.90022956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54495893 PAW double counting = 5291.98512952 -5230.46601627 entropy T*S EENTRO = 0.02697656 eigenvalues EBANDS = -557.64372997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.96803826 eV energy without entropy = -88.99501481 energy(sigma->0) = -88.97703044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2403208E-05 (-0.7597264E-07) number of electron 49.9999968 magnetization augmentation part 2.0451896 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.84972135 -Hartree energ DENC = -2851.89886211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54484755 PAW double counting = 5291.94017409 -5230.42110399 entropy T*S EENTRO = 0.02697860 eigenvalues EBANDS = -557.64494735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.96804066 eV energy without entropy = -88.99501926 energy(sigma->0) = -88.97703353 -------------------------------------------------------------------------------------------------------- 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 -79.8105 2 -79.5979 3 -79.4336 4 -79.7129 5 -93.2290 6 -93.2210 7 -93.1016 8 -93.1856 9 -39.9065 10 -39.8619 11 -39.7332 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------------------------------------------------------------------------------------- Total -5.1071976 -13.1262142 -3.9846311 3.7958577 0.7858818 -2.0140442 in kB -8.1826362 -21.0305228 -6.3840857 6.0816371 1.2591220 -3.2268560 external PRESSURE = -11.8657482 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.985 0.005 4.225 2 1.233 2.931 0.004 4.168 3 1.234 2.957 0.004 4.196 4 1.225 2.972 0.007 4.204 5 0.672 0.950 0.297 1.919 6 0.670 0.939 0.295 1.904 7 0.663 0.924 0.295 1.881 8 0.673 0.883 0.167 1.722 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.150 14 0.151 0.001 0.000 0.151 15 0.127 0.000 0.000 0.128 16 0.153 0.001 0.000 0.154 17 0.148 0.001 0.000 0.149 18 0.145 0.006 0.000 0.151 -------------------------------------------------- tot 9.09 15.55 1.07 25.71 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 167.465 User time (sec): 166.541 System time (sec): 0.924 Elapsed time (sec): 167.704 Maximum memory used (kb): 890312. Average memory used (kb): N/A Minor page faults: 172378 Major page faults: 0 Voluntary context switches: 5031