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 06:34:35 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 0.474 0.246 0.489- 6 1.64 5 1.64 2 0.562 0.499 0.500- 6 1.64 8 1.65 3 0.280 0.365 0.637- 5 1.63 7 1.64 4 0.188 0.600 0.528- 18 0.97 7 1.66 5 0.327 0.228 0.561- 9 1.48 10 1.49 3 1.63 1 1.64 6 0.603 0.344 0.467- 12 1.48 11 1.48 2 1.64 1 1.64 7 0.243 0.523 0.664- 14 1.48 13 1.49 3 1.64 4 1.66 8 0.564 0.655 0.445- 16 1.49 17 1.49 15 1.49 2 1.65 9 0.338 0.120 0.662- 5 1.48 10 0.227 0.190 0.458- 5 1.49 11 0.647 0.333 0.326- 6 1.48 12 0.710 0.305 0.561- 6 1.48 13 0.135 0.523 0.766- 7 1.49 14 0.366 0.595 0.704- 7 1.48 15 0.481 0.735 0.539- 8 1.49 16 0.506 0.662 0.308- 8 1.49 17 0.704 0.705 0.440- 8 1.49 18 0.256 0.645 0.476- 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) 0.473569950 0.245728280 0.489242940 0.561761330 0.499470030 0.499641280 0.279911810 0.364729030 0.636929160 0.188106850 0.599650640 0.527896350 0.326824010 0.228237840 0.561405780 0.603128250 0.344255950 0.467476500 0.243111980 0.522697230 0.663830780 0.564148010 0.654579780 0.444602750 0.338371630 0.119516580 0.661793950 0.227116390 0.190425450 0.458042140 0.646553830 0.333349550 0.326062380 0.710288980 0.304748910 0.561345890 0.134724580 0.523011980 0.765668640 0.365502910 0.594587200 0.704147690 0.480901780 0.735272530 0.538791330 0.505749560 0.662147380 0.307924060 0.703923490 0.705474370 0.439949760 0.256390670 0.644635270 0.476306800 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) 0.47356995 0.24572828 0.48924294 0.56176133 0.49947003 0.49964128 0.27991181 0.36472903 0.63692916 0.18810685 0.59965064 0.52789635 0.32682401 0.22823784 0.56140578 0.60312825 0.34425595 0.46747650 0.24311198 0.52269723 0.66383078 0.56414801 0.65457978 0.44460275 0.33837163 0.11951658 0.66179395 0.22711639 0.19042545 0.45804214 0.64655383 0.33334955 0.32606238 0.71028898 0.30474891 0.56134589 0.13472458 0.52301198 0.76566864 0.36550291 0.59458720 0.70414769 0.48090178 0.73527253 0.53879133 0.50574956 0.66214738 0.30792406 0.70392349 0.70547437 0.43994976 0.25639067 0.64463527 0.47630680 position of ions in cartesian coordinates (Angst): 4.73569950 2.45728280 4.89242940 5.61761330 4.99470030 4.99641280 2.79911810 3.64729030 6.36929160 1.88106850 5.99650640 5.27896350 3.26824010 2.28237840 5.61405780 6.03128250 3.44255950 4.67476500 2.43111980 5.22697230 6.63830780 5.64148010 6.54579780 4.44602750 3.38371630 1.19516580 6.61793950 2.27116390 1.90425450 4.58042140 6.46553830 3.33349550 3.26062380 7.10288980 3.04748910 5.61345890 1.34724580 5.23011980 7.65668640 3.65502910 5.94587200 7.04147690 4.80901780 7.35272530 5.38791330 5.05749560 6.62147380 3.07924060 7.03923490 7.05474370 4.39949760 2.56390670 6.44635270 4.76306800 -------------------------------------------------------------------------------------------------------- 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 1345 Maximum index for augmentation-charges 4057 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3692788E+03 (-0.1430983E+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 = 944.92160080 -Hartree energ DENC = -2737.90681506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02886849 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00428851 eigenvalues EBANDS = -270.48535528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.27882842 eV energy without entropy = 369.28311693 energy(sigma->0) = 369.28025792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.3651314E+03 (-0.3509625E+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 = 944.92160080 -Hartree energ DENC = -2737.90681506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02886849 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00718725 eigenvalues EBANDS = -635.62824346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.14741600 eV energy without entropy = 4.14022875 energy(sigma->0) = 4.14502025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9984093E+02 (-0.9950254E+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 = 944.92160080 -Hartree energ DENC = -2737.90681506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02886849 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01534981 eigenvalues EBANDS = -735.47733466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.69351264 eV energy without entropy = -95.70886245 energy(sigma->0) = -95.69862924 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4460310E+01 (-0.4450086E+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 = 944.92160080 -Hartree energ DENC = -2737.90681506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02886849 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01925652 eigenvalues EBANDS = -739.94155095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.15382222 eV energy without entropy = -100.17307873 energy(sigma->0) = -100.16024106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.8587063E-01 (-0.8583616E-01) number of electron 50.0000086 magnetization augmentation part 2.6725636 magnetization Broyden mixing: rms(total) = 0.22303E+01 rms(broyden)= 0.22293E+01 rms(prec ) = 0.27393E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2737.90681506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.02886849 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01898225 eigenvalues EBANDS = -740.02714731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23969284 eV energy without entropy = -100.25867509 energy(sigma->0) = -100.24602026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8618387E+01 (-0.3101893E+01) number of electron 50.0000069 magnetization augmentation part 2.1089470 magnetization Broyden mixing: rms(total) = 0.11726E+01 rms(broyden)= 0.11722E+01 rms(prec ) = 0.13068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1708 1.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2840.67163255 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.78679811 PAW double counting = 3116.31714190 -3054.73675408 entropy T*S EENTRO = 0.01885891 eigenvalues EBANDS = -633.89246976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.62130547 eV energy without entropy = -91.64016439 energy(sigma->0) = -91.62759178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8349803E+00 (-0.1745348E+00) number of electron 50.0000066 magnetization augmentation part 2.0259139 magnetization Broyden mixing: rms(total) = 0.48292E+00 rms(broyden)= 0.48286E+00 rms(prec ) = 0.58852E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2704 1.1255 1.4154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2866.80636787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.87504898 PAW double counting = 4749.66355220 -4688.19311357 entropy T*S EENTRO = 0.01642879 eigenvalues EBANDS = -608.89862570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78632519 eV energy without entropy = -90.80275398 energy(sigma->0) = -90.79180145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3790199E+00 (-0.5467582E-01) number of electron 50.0000067 magnetization augmentation part 2.0477020 magnetization Broyden mixing: rms(total) = 0.16425E+00 rms(broyden)= 0.16423E+00 rms(prec ) = 0.22478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.2065 1.1003 1.1003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2882.37739440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.14031314 PAW double counting = 5492.10961750 -5430.65498987 entropy T*S EENTRO = 0.01413733 eigenvalues EBANDS = -594.19574101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40730531 eV energy without entropy = -90.42144265 energy(sigma->0) = -90.41201776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8304131E-01 (-0.1339358E-01) number of electron 50.0000068 magnetization augmentation part 2.0510417 magnetization Broyden mixing: rms(total) = 0.43614E-01 rms(broyden)= 0.43591E-01 rms(prec ) = 0.86357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5234 2.3588 1.1079 1.1079 1.5192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2898.22656993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14669781 PAW double counting = 5804.90443234 -5743.51096147 entropy T*S EENTRO = 0.01372856 eigenvalues EBANDS = -579.20834331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32426401 eV energy without entropy = -90.33799257 energy(sigma->0) = -90.32884019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 773 total energy-change (2. order) : 0.6611909E-02 (-0.4652444E-02) number of electron 50.0000067 magnetization augmentation part 2.0396652 magnetization Broyden mixing: rms(total) = 0.32210E-01 rms(broyden)= 0.32194E-01 rms(prec ) = 0.55197E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5439 2.2645 2.2645 0.9270 1.1318 1.1318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2907.05413873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50767292 PAW double counting = 5838.01995565 -5776.64111135 entropy T*S EENTRO = 0.01405726 eigenvalues EBANDS = -570.72083983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31765210 eV energy without entropy = -90.33170936 energy(sigma->0) = -90.32233785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3061245E-02 (-0.7402584E-03) number of electron 50.0000067 magnetization augmentation part 2.0425587 magnetization Broyden mixing: rms(total) = 0.13898E-01 rms(broyden)= 0.13896E-01 rms(prec ) = 0.33787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5427 2.6661 1.9707 1.0457 1.1278 1.2228 1.2228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2908.00801159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45635364 PAW double counting = 5786.81407771 -5725.40138924 entropy T*S EENTRO = 0.01418006 eigenvalues EBANDS = -569.75267591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32071334 eV energy without entropy = -90.33489340 energy(sigma->0) = -90.32544003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.2625483E-02 (-0.6759870E-03) number of electron 50.0000068 magnetization augmentation part 2.0464631 magnetization Broyden mixing: rms(total) = 0.12181E-01 rms(broyden)= 0.12171E-01 rms(prec ) = 0.23871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5352 2.6410 2.6410 0.9619 1.1467 1.1467 1.1046 1.1046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2910.64546765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53623165 PAW double counting = 5786.88560112 -5725.46207537 entropy T*S EENTRO = 0.01415129 eigenvalues EBANDS = -567.20853186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32333883 eV energy without entropy = -90.33749012 energy(sigma->0) = -90.32805592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2905193E-02 (-0.1523655E-03) number of electron 50.0000067 magnetization augmentation part 2.0454348 magnetization Broyden mixing: rms(total) = 0.82198E-02 rms(broyden)= 0.82188E-02 rms(prec ) = 0.15490E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6574 3.4009 2.5663 1.9867 0.9235 1.0838 1.0838 1.1068 1.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2911.76801912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52342792 PAW double counting = 5764.11535860 -5702.68743458 entropy T*S EENTRO = 0.01434072 eigenvalues EBANDS = -566.08066955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32624402 eV energy without entropy = -90.34058474 energy(sigma->0) = -90.33102426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.3168763E-02 (-0.1386592E-03) number of electron 50.0000067 magnetization augmentation part 2.0441597 magnetization Broyden mixing: rms(total) = 0.57696E-02 rms(broyden)= 0.57670E-02 rms(prec ) = 0.92729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7310 4.4885 2.5286 2.3312 1.1388 1.1388 1.0365 0.9016 1.0077 1.0077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2913.32013417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56073060 PAW double counting = 5776.12240734 -5714.69552443 entropy T*S EENTRO = 0.01444617 eigenvalues EBANDS = -564.56809028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32941278 eV energy without entropy = -90.34385895 energy(sigma->0) = -90.33422817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.2342573E-02 (-0.4155670E-04) number of electron 50.0000067 magnetization augmentation part 2.0431531 magnetization Broyden mixing: rms(total) = 0.41798E-02 rms(broyden)= 0.41784E-02 rms(prec ) = 0.64024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7989 5.3094 2.7021 2.2740 1.5279 1.0846 1.0846 1.0823 1.0823 0.9212 0.9212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2913.84911082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57309323 PAW double counting = 5780.23320777 -5718.80910646 entropy T*S EENTRO = 0.01445209 eigenvalues EBANDS = -564.05104316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33175535 eV energy without entropy = -90.34620745 energy(sigma->0) = -90.33657272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1929991E-02 (-0.8656610E-04) number of electron 50.0000067 magnetization augmentation part 2.0451043 magnetization Broyden mixing: rms(total) = 0.39920E-02 rms(broyden)= 0.39878E-02 rms(prec ) = 0.54259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9026 6.3340 3.0694 2.5009 1.8667 1.0230 1.0230 1.1295 1.1295 1.0279 0.9285 0.8955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2913.74038025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55455154 PAW double counting = 5774.18980482 -5712.76078303 entropy T*S EENTRO = 0.01445159 eigenvalues EBANDS = -564.14808199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33368534 eV energy without entropy = -90.34813693 energy(sigma->0) = -90.33850254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.6943748E-03 (-0.1551533E-04) number of electron 50.0000067 magnetization augmentation part 2.0448689 magnetization Broyden mixing: rms(total) = 0.24212E-02 rms(broyden)= 0.24208E-02 rms(prec ) = 0.30938E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8146 6.4822 3.0077 2.4283 2.0019 0.9809 0.9809 1.1019 1.1019 0.9706 0.9706 0.9458 0.8024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2913.82294021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55581462 PAW double counting = 5776.83224562 -5715.40399790 entropy T*S EENTRO = 0.01449230 eigenvalues EBANDS = -564.06674614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33437972 eV energy without entropy = -90.34887202 energy(sigma->0) = -90.33921049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1340350E-03 (-0.5011215E-05) number of electron 50.0000067 magnetization augmentation part 2.0446508 magnetization Broyden mixing: rms(total) = 0.12058E-02 rms(broyden)= 0.12052E-02 rms(prec ) = 0.16925E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8778 6.8479 3.2219 2.5109 2.2286 1.0170 1.0170 1.1610 1.1610 1.3228 1.0504 1.0504 0.9114 0.9114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2913.81374556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55536029 PAW double counting = 5777.10035807 -5715.67216504 entropy T*S EENTRO = 0.01448023 eigenvalues EBANDS = -564.07555373 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33451375 eV energy without entropy = -90.34899398 energy(sigma->0) = -90.33934050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3268886E-03 (-0.7030138E-05) number of electron 50.0000067 magnetization augmentation part 2.0441932 magnetization Broyden mixing: rms(total) = 0.82646E-03 rms(broyden)= 0.82540E-03 rms(prec ) = 0.10803E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9026 7.4363 3.8790 2.5942 2.2669 1.5772 0.9869 0.9869 1.0448 1.0448 1.0851 1.0851 0.9480 0.8504 0.8504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2913.82841272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55640888 PAW double counting = 5779.12408024 -5717.69629837 entropy T*S EENTRO = 0.01445428 eigenvalues EBANDS = -564.06182493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33484064 eV energy without entropy = -90.34929492 energy(sigma->0) = -90.33965874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4435268E-04 (-0.6301318E-06) number of electron 50.0000067 magnetization augmentation part 2.0442389 magnetization Broyden mixing: rms(total) = 0.63967E-03 rms(broyden)= 0.63961E-03 rms(prec ) = 0.82020E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8842 7.3640 4.0400 2.6692 2.2984 1.8586 1.0271 1.0271 1.0617 1.0617 1.1122 1.1122 0.9432 0.9432 0.9387 0.8058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2913.80631797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55503476 PAW double counting = 5778.49469777 -5717.06662110 entropy T*S EENTRO = 0.01446061 eigenvalues EBANDS = -564.08289106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33488500 eV energy without entropy = -90.34934561 energy(sigma->0) = -90.33970520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.4196958E-04 (-0.8954488E-06) number of electron 50.0000067 magnetization augmentation part 2.0443541 magnetization Broyden mixing: rms(total) = 0.42099E-03 rms(broyden)= 0.42071E-03 rms(prec ) = 0.51817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9221 7.7441 4.3916 2.7016 2.4449 2.1436 1.1101 1.1101 1.0265 1.0265 1.1919 1.1919 1.0939 0.9518 0.9518 0.9044 0.7695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2913.79441226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55475709 PAW double counting = 5777.86478228 -5716.43665133 entropy T*S EENTRO = 0.01447344 eigenvalues EBANDS = -564.09462819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33492697 eV energy without entropy = -90.34940040 energy(sigma->0) = -90.33975145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1637915E-04 (-0.3935105E-06) number of electron 50.0000067 magnetization augmentation part 2.0443181 magnetization Broyden mixing: rms(total) = 0.30601E-03 rms(broyden)= 0.30590E-03 rms(prec ) = 0.38735E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9121 7.9471 4.5395 2.7648 2.7648 2.0155 1.7376 1.0114 1.0114 1.0734 1.0734 1.1035 1.1035 0.9162 0.9162 0.9017 0.8132 0.8132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2913.79785834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55511841 PAW double counting = 5777.50319220 -5716.07536144 entropy T*S EENTRO = 0.01447077 eigenvalues EBANDS = -564.09125694 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33494334 eV energy without entropy = -90.34941411 energy(sigma->0) = -90.33976693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.2896572E-05 (-0.1993829E-06) number of electron 50.0000067 magnetization augmentation part 2.0443181 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 944.92160080 -Hartree energ DENC = -2913.78936280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55456221 PAW double counting = 5777.22176665 -5715.79383773 entropy T*S EENTRO = 0.01446411 eigenvalues EBANDS = -564.09929067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33494624 eV energy without entropy = -90.34941035 energy(sigma->0) = -90.33976761 -------------------------------------------------------------------------------------------------------- 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 -79.6678 2 -79.8142 3 -79.6051 4 -79.5564 5 -93.0358 6 -93.1402 7 -92.9103 8 -92.9284 9 -39.5349 10 -39.5616 11 -39.7209 12 -39.7056 13 -39.6101 14 -39.5630 15 -39.9761 16 -39.9308 17 -39.8888 18 -43.9588 E-fermi : -5.7048 XC(G=0): -2.6299 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2120 2.00000 2 -24.0408 2.00000 3 -23.6986 2.00000 4 -23.3296 2.00000 5 -14.0939 2.00000 6 -13.5009 2.00000 7 -12.5294 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 581.89964 1042.55773 -679.53781 -48.96796 -90.11884 -430.36600 Hartree 1260.92739 1461.02302 191.85237 -44.14734 -49.69949 -292.45254 E(xc) -204.31682 -203.66527 -204.64267 0.04036 -0.11903 -0.37673 Local -2422.75928 -3057.90000 -104.15067 97.48891 132.28554 705.93184 n-local 16.87368 16.22348 16.93823 0.67418 -1.00835 -0.21781 augment 7.28744 6.64882 7.79643 -0.40012 0.55557 0.83188 Kinetic 750.29478 725.21417 762.08384 -4.70240 7.99191 16.90355 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.2601076 -2.3649868 -2.1272363 -0.0143674 -0.1126958 0.2541834 in kB -3.6210932 -3.7891282 -3.4082097 -0.0230191 -0.1805586 0.4072469 external PRESSURE = -3.6061437 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.364E+02 0.157E+02 -.962E+01 -.114E-02 0.265E-03 0.197E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73570 2.45728 4.89243 0.066091 0.139100 -0.057781 5.61761 4.99470 4.99641 -0.052572 0.111400 0.024838 2.79912 3.64729 6.36929 -0.084932 0.123896 0.096640 1.88107 5.99651 5.27896 -0.286538 -0.173196 0.107310 3.26824 2.28238 5.61406 0.005650 -0.143209 0.009065 6.03128 3.44256 4.67476 -0.132079 -0.204094 -0.018234 2.43112 5.22697 6.63831 -0.040873 -0.175178 -0.107636 5.64148 6.54580 4.44603 0.121214 0.041202 0.063415 3.38372 1.19517 6.61794 0.026588 -0.007975 0.096768 2.27116 1.90425 4.58042 -0.009621 0.058282 -0.103748 6.46554 3.33350 3.26062 0.028583 -0.046069 -0.111348 7.10289 3.04749 5.61346 0.112028 -0.061852 0.095763 1.34725 5.23012 7.65669 0.013135 0.074038 -0.099811 3.65503 5.94587 7.04148 0.175156 0.005775 0.303403 4.80902 7.35273 5.38791 0.035856 0.041852 -0.070322 5.05750 6.62147 3.07924 -0.084082 -0.002699 -0.105866 7.03923 7.05474 4.39950 0.019830 0.071807 0.032153 2.56391 6.44635 4.76307 0.086566 0.146921 -0.154609 ----------------------------------------------------------------------------------- total drift: 0.015197 0.028177 0.024869 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3349462413 eV energy without entropy= -90.3494103538 energy(sigma->0) = -90.33976761 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.215 2 1.235 2.977 0.005 4.216 3 1.232 2.987 0.004 4.222 4 1.246 2.945 0.011 4.202 5 0.670 0.960 0.314 1.944 6 0.673 0.963 0.311 1.947 7 0.675 0.963 0.301 1.938 8 0.688 0.985 0.205 1.878 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.152 14 0.154 0.001 0.000 0.155 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.18 15.77 1.16 26.10 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): 161.848 User time (sec): 160.952 System time (sec): 0.896 Elapsed time (sec): 162.076 Maximum memory used (kb): 887420. Average memory used (kb): N/A Minor page faults: 175446 Major page faults: 0 Voluntary context switches: 3747