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 07:02:41 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 0.472 0.225 0.493- 6 1.64 5 1.64 2 0.594 0.457 0.418- 8 1.64 6 1.65 3 0.313 0.349 0.676- 5 1.65 7 1.65 4 0.374 0.570 0.533- 8 1.64 7 1.64 5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.614 0.297 0.452- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.300 0.513 0.669- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.596 0.448- 17 1.49 16 1.49 4 1.64 2 1.64 9 0.332 0.097 0.662- 5 1.48 10 0.219 0.215 0.478- 5 1.49 11 0.663 0.230 0.328- 6 1.49 12 0.711 0.284 0.565- 6 1.49 13 0.157 0.553 0.659- 7 1.49 14 0.366 0.569 0.791- 7 1.49 15 0.310 0.911 0.476- 18 0.76 16 0.472 0.653 0.317- 8 1.49 17 0.599 0.687 0.527- 8 1.49 18 0.270 0.848 0.464- 15 0.76 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) 0.472184950 0.225101720 0.493224300 0.593540660 0.456594870 0.418298740 0.312892940 0.349041090 0.676108300 0.374278340 0.570120930 0.533480030 0.330771900 0.218622090 0.576599540 0.613848570 0.296748170 0.451551880 0.300357310 0.513462690 0.668792090 0.511851230 0.596146190 0.448244980 0.331884250 0.096946850 0.661641730 0.219438750 0.215430310 0.477794240 0.663296330 0.230173630 0.328193010 0.710518910 0.283731490 0.564703290 0.157422640 0.553429610 0.659008450 0.366198210 0.568537310 0.790629080 0.310404220 0.910877400 0.475501700 0.472002350 0.652730830 0.316523010 0.599356910 0.686897560 0.527258670 0.269837810 0.847925110 0.463504670 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) 0.47218495 0.22510172 0.49322430 0.59354066 0.45659487 0.41829874 0.31289294 0.34904109 0.67610830 0.37427834 0.57012093 0.53348003 0.33077190 0.21862209 0.57659954 0.61384857 0.29674817 0.45155188 0.30035731 0.51346269 0.66879209 0.51185123 0.59614619 0.44824498 0.33188425 0.09694685 0.66164173 0.21943875 0.21543031 0.47779424 0.66329633 0.23017363 0.32819301 0.71051891 0.28373149 0.56470329 0.15742264 0.55342961 0.65900845 0.36619821 0.56853731 0.79062908 0.31040422 0.91087740 0.47550170 0.47200235 0.65273083 0.31652301 0.59935691 0.68689756 0.52725867 0.26983781 0.84792511 0.46350467 position of ions in cartesian coordinates (Angst): 4.72184950 2.25101720 4.93224300 5.93540660 4.56594870 4.18298740 3.12892940 3.49041090 6.76108300 3.74278340 5.70120930 5.33480030 3.30771900 2.18622090 5.76599540 6.13848570 2.96748170 4.51551880 3.00357310 5.13462690 6.68792090 5.11851230 5.96146190 4.48244980 3.31884250 0.96946850 6.61641730 2.19438750 2.15430310 4.77794240 6.63296330 2.30173630 3.28193010 7.10518910 2.83731490 5.64703290 1.57422640 5.53429610 6.59008450 3.66198210 5.68537310 7.90629080 3.10404220 9.10877400 4.75501700 4.72002350 6.52730830 3.16523010 5.99356910 6.86897560 5.27258670 2.69837810 8.47925110 4.63504670 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1344 Maximum index for augmentation-charges 4059 (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) : 0.3734414E+03 (-0.1427849E+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 = 1065.69432478 -Hartree energ DENC = -2857.64934166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03183404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00609404 eigenvalues EBANDS = -267.36632896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.44140024 eV energy without entropy = 373.43530619 energy(sigma->0) = 373.43936889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3707608E+03 (-0.3590677E+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 = 1065.69432478 -Hartree energ DENC = -2857.64934166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03183404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00636385 eigenvalues EBANDS = -638.12742618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.68057282 eV energy without entropy = 2.67420898 energy(sigma->0) = 2.67845154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9931232E+02 (-0.9900777E+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 = 1065.69432478 -Hartree energ DENC = -2857.64934166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03183404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01411095 eigenvalues EBANDS = -737.44749491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.63174881 eV energy without entropy = -96.64585976 energy(sigma->0) = -96.63645246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4581883E+01 (-0.4569845E+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 = 1065.69432478 -Hartree energ DENC = -2857.64934166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03183404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01712947 eigenvalues EBANDS = -742.03239658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21363196 eV energy without entropy = -101.23076143 energy(sigma->0) = -101.21934178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9035381E-01 (-0.9030551E-01) number of electron 49.9999903 magnetization augmentation part 2.7012352 magnetization Broyden mixing: rms(total) = 0.22657E+01 rms(broyden)= 0.22648E+01 rms(prec ) = 0.27689E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -2857.64934166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03183404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01682393 eigenvalues EBANDS = -742.12244485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30398576 eV energy without entropy = -101.32080969 energy(sigma->0) = -101.30959374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8660746E+01 (-0.3098403E+01) number of electron 49.9999920 magnetization augmentation part 2.1317901 magnetization Broyden mixing: rms(total) = 0.11848E+01 rms(broyden)= 0.11845E+01 rms(prec ) = 0.13167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 1.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -2959.48388427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.86832430 PAW double counting = 3151.53852709 -3089.92872619 entropy T*S EENTRO = 0.01876187 eigenvalues EBANDS = -636.98571816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.64323937 eV energy without entropy = -92.66200125 energy(sigma->0) = -92.64949333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8565439E+00 (-0.1720255E+00) number of electron 49.9999922 magnetization augmentation part 2.0463800 magnetization Broyden mixing: rms(total) = 0.47931E+00 rms(broyden)= 0.47924E+00 rms(prec ) = 0.58250E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 1.1166 1.4405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -2985.67691744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.03901236 PAW double counting = 4854.03292193 -4792.54625227 entropy T*S EENTRO = 0.01609585 eigenvalues EBANDS = -611.98103186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78669544 eV energy without entropy = -91.80279129 energy(sigma->0) = -91.79206072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3736398E+00 (-0.5463351E-01) number of electron 49.9999921 magnetization augmentation part 2.0653151 magnetization Broyden mixing: rms(total) = 0.16086E+00 rms(broyden)= 0.16084E+00 rms(prec ) = 0.21921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 2.1900 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3001.18297950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.34313739 PAW double counting = 5624.96061983 -5563.48506905 entropy T*S EENTRO = 0.01423341 eigenvalues EBANDS = -597.39247370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41305565 eV energy without entropy = -91.42728906 energy(sigma->0) = -91.41780012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7943850E-01 (-0.1297353E-01) number of electron 49.9999921 magnetization augmentation part 2.0672954 magnetization Broyden mixing: rms(total) = 0.41786E-01 rms(broyden)= 0.41766E-01 rms(prec ) = 0.83871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5774 2.4427 1.0965 1.0965 1.6738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3016.74401090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34027104 PAW double counting = 5919.89187139 -5858.46941185 entropy T*S EENTRO = 0.01409438 eigenvalues EBANDS = -582.69590719 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33361715 eV energy without entropy = -91.34771153 energy(sigma->0) = -91.33831528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7812760E-02 (-0.4381860E-02) number of electron 49.9999921 magnetization augmentation part 2.0569529 magnetization Broyden mixing: rms(total) = 0.29766E-01 rms(broyden)= 0.29754E-01 rms(prec ) = 0.52040E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6516 2.4936 2.4936 0.9507 1.1601 1.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3026.53849554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72979162 PAW double counting = 5933.97346895 -5872.56568900 entropy T*S EENTRO = 0.01441856 eigenvalues EBANDS = -573.26877496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32580439 eV energy without entropy = -91.34022295 energy(sigma->0) = -91.33061058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4849899E-02 (-0.1276637E-02) number of electron 49.9999921 magnetization augmentation part 2.0641572 magnetization Broyden mixing: rms(total) = 0.14236E-01 rms(broyden)= 0.14228E-01 rms(prec ) = 0.29060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6765 2.8473 1.9890 1.9890 0.9397 1.1470 1.1470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3027.68982512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63290073 PAW double counting = 5851.60030936 -5790.14586927 entropy T*S EENTRO = 0.01441766 eigenvalues EBANDS = -572.07206364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33065429 eV energy without entropy = -91.34507195 energy(sigma->0) = -91.33546018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3013699E-02 (-0.2664980E-03) number of electron 49.9999921 magnetization augmentation part 2.0646800 magnetization Broyden mixing: rms(total) = 0.11403E-01 rms(broyden)= 0.11402E-01 rms(prec ) = 0.19159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8082 3.6936 2.5034 2.1695 1.1631 1.1631 0.9389 1.0260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3030.59628004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73073430 PAW double counting = 5870.89888188 -5809.44138641 entropy T*S EENTRO = 0.01440738 eigenvalues EBANDS = -569.26950109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33366799 eV energy without entropy = -91.34807537 energy(sigma->0) = -91.33847045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3700575E-02 (-0.2471019E-03) number of electron 49.9999921 magnetization augmentation part 2.0609068 magnetization Broyden mixing: rms(total) = 0.52111E-02 rms(broyden)= 0.52051E-02 rms(prec ) = 0.90821E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8452 4.3182 2.5018 2.2280 1.4233 0.9678 1.0307 1.1460 1.1460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3032.48573351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76397469 PAW double counting = 5878.33424522 -5816.88132845 entropy T*S EENTRO = 0.01447187 eigenvalues EBANDS = -567.41247437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33736856 eV energy without entropy = -91.35184044 energy(sigma->0) = -91.34219252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2984025E-02 (-0.6598365E-04) number of electron 49.9999921 magnetization augmentation part 2.0621926 magnetization Broyden mixing: rms(total) = 0.23584E-02 rms(broyden)= 0.23563E-02 rms(prec ) = 0.46202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9802 5.8068 2.7445 2.3063 1.7652 1.0955 1.0955 0.9326 1.0377 1.0377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3032.69514697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75008957 PAW double counting = 5875.79583566 -5814.34017618 entropy T*S EENTRO = 0.01451068 eigenvalues EBANDS = -567.19494134 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34035259 eV energy without entropy = -91.35486327 energy(sigma->0) = -91.34518948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1461413E-02 (-0.1410617E-04) number of electron 49.9999921 magnetization augmentation part 2.0619050 magnetization Broyden mixing: rms(total) = 0.19702E-02 rms(broyden)= 0.19699E-02 rms(prec ) = 0.32531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9349 6.0403 2.7537 2.0815 2.0815 0.9381 0.9381 1.1360 1.1360 1.1221 1.1221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3032.89725486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75338127 PAW double counting = 5877.60198436 -5816.14837178 entropy T*S EENTRO = 0.01451120 eigenvalues EBANDS = -566.99554018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34181400 eV energy without entropy = -91.35632520 energy(sigma->0) = -91.34665107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1056174E-02 (-0.1488482E-04) number of electron 49.9999921 magnetization augmentation part 2.0622626 magnetization Broyden mixing: rms(total) = 0.11148E-02 rms(broyden)= 0.11134E-02 rms(prec ) = 0.18768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0296 6.8559 3.2844 2.5751 2.0228 1.3334 1.1581 1.1581 0.9249 0.9249 1.0442 1.0442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3032.81538281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74581854 PAW double counting = 5873.79811499 -5812.34283609 entropy T*S EENTRO = 0.01448257 eigenvalues EBANDS = -567.07254335 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34287018 eV energy without entropy = -91.35735274 energy(sigma->0) = -91.34769770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.4038761E-03 (-0.3293993E-05) number of electron 49.9999921 magnetization augmentation part 2.0622811 magnetization Broyden mixing: rms(total) = 0.11602E-02 rms(broyden)= 0.11601E-02 rms(prec ) = 0.15404E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0677 7.2091 3.6738 2.6063 2.1756 1.8653 1.0876 1.0876 1.1429 1.1429 0.9141 0.9536 0.9536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3032.83554096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74643228 PAW double counting = 5874.72420638 -5813.26921526 entropy T*S EENTRO = 0.01448939 eigenvalues EBANDS = -567.05312186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34327405 eV energy without entropy = -91.35776344 energy(sigma->0) = -91.34810385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.1928035E-03 (-0.3450206E-05) number of electron 49.9999921 magnetization augmentation part 2.0621814 magnetization Broyden mixing: rms(total) = 0.55085E-03 rms(broyden)= 0.55022E-03 rms(prec ) = 0.71939E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0983 7.4392 4.2717 2.5849 2.5849 1.8059 1.0842 1.0842 1.1586 1.1586 1.2353 0.9481 0.9610 0.9610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3032.81206006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74570673 PAW double counting = 5874.13172126 -5812.67663632 entropy T*S EENTRO = 0.01450473 eigenvalues EBANDS = -567.07617918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34346686 eV energy without entropy = -91.35797159 energy(sigma->0) = -91.34830177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.7265285E-04 (-0.7620932E-06) number of electron 49.9999921 magnetization augmentation part 2.0621079 magnetization Broyden mixing: rms(total) = 0.24156E-03 rms(broyden)= 0.24144E-03 rms(prec ) = 0.33128E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0984 7.7511 4.5295 2.6658 2.5471 1.8154 1.8154 1.0759 1.0759 1.1512 1.1512 0.9576 0.9576 0.9419 0.9419 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3032.80793460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74562791 PAW double counting = 5874.38327256 -5812.92833663 entropy T*S EENTRO = 0.01450060 eigenvalues EBANDS = -567.08014533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34353951 eV energy without entropy = -91.35804011 energy(sigma->0) = -91.34837304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2322320E-04 (-0.4054525E-06) number of electron 49.9999921 magnetization augmentation part 2.0620335 magnetization Broyden mixing: rms(total) = 0.19159E-03 rms(broyden)= 0.19145E-03 rms(prec ) = 0.24845E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0848 7.8673 4.7552 2.7883 2.5313 1.8735 1.8735 1.0736 1.0736 1.1678 1.1678 1.1475 1.1475 0.9440 0.9440 0.9168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3032.82133623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74645536 PAW double counting = 5874.89690424 -5813.44215298 entropy T*S EENTRO = 0.01449886 eigenvalues EBANDS = -567.06740795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34356273 eV energy without entropy = -91.35806159 energy(sigma->0) = -91.34839568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.1012232E-04 (-0.1315226E-06) number of electron 49.9999921 magnetization augmentation part 2.0620423 magnetization Broyden mixing: rms(total) = 0.10191E-03 rms(broyden)= 0.10189E-03 rms(prec ) = 0.13337E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1090 7.9702 5.0690 3.1158 2.6557 2.2688 1.6280 1.6280 1.0865 1.0865 1.1673 1.1673 1.1413 0.9555 0.9555 0.9244 0.9244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3032.81620311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74625367 PAW double counting = 5874.70074940 -5813.24593061 entropy T*S EENTRO = 0.01449777 eigenvalues EBANDS = -567.07241595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34357285 eV energy without entropy = -91.35807063 energy(sigma->0) = -91.34840544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2300296E-05 (-0.6355043E-07) number of electron 49.9999921 magnetization augmentation part 2.0620423 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.69432478 -Hartree energ DENC = -3032.81376987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74610045 PAW double counting = 5874.55701963 -5813.10214839 entropy T*S EENTRO = 0.01449810 eigenvalues EBANDS = -567.07475106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34357515 eV energy without entropy = -91.35807325 energy(sigma->0) = -91.34840785 -------------------------------------------------------------------------------------------------------- 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 -79.7311 2 -79.7030 3 -79.7118 4 -79.7841 5 -93.1641 6 -93.1609 7 -93.1947 8 -93.1529 9 -39.7056 10 -39.6585 11 -39.6653 12 -39.6238 13 -39.7182 14 -39.7238 15 -40.4082 16 -39.6451 17 -39.6803 18 -40.4041 E-fermi : -5.6976 XC(G=0): -2.6047 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3260 2.00000 2 -23.8190 2.00000 3 -23.7789 2.00000 4 -23.2580 2.00000 5 -14.3117 2.00000 6 -13.1677 2.00000 7 -13.0091 2.00000 8 -11.1107 2.00000 9 -10.2563 2.00000 10 -9.6022 2.00000 11 -9.3415 2.00000 12 -9.1922 2.00000 13 -9.1398 2.00000 14 -9.0596 2.00000 15 -8.7815 2.00000 16 -8.6089 2.00000 17 -8.1510 2.00000 18 -7.6352 2.00000 19 -7.5717 2.00000 20 -7.2527 2.00000 21 -7.0474 2.00000 22 -6.8968 2.00000 23 -6.1892 2.00279 24 -6.1546 2.00574 25 -5.8610 1.98840 26 0.1580 0.00000 27 0.3999 0.00000 28 0.5261 0.00000 29 0.5476 0.00000 30 0.7248 0.00000 31 1.2970 0.00000 32 1.3796 0.00000 33 1.5052 0.00000 34 1.5962 0.00000 35 1.6821 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3265 2.00000 2 -23.8195 2.00000 3 -23.7793 2.00000 4 -23.2585 2.00000 5 -14.3119 2.00000 6 -13.1681 2.00000 7 -13.0093 2.00000 8 -11.1113 2.00000 9 -10.2545 2.00000 10 -9.6042 2.00000 11 -9.3412 2.00000 12 -9.1939 2.00000 13 -9.1405 2.00000 14 -9.0598 2.00000 15 -8.7817 2.00000 16 -8.6092 2.00000 17 -8.1519 2.00000 18 -7.6367 2.00000 19 -7.5721 2.00000 20 -7.2533 2.00000 21 -7.0480 2.00000 22 -6.8978 2.00000 23 -6.1901 2.00274 24 -6.1536 2.00585 25 -5.8664 2.00074 26 0.2833 0.00000 27 0.3589 0.00000 28 0.4965 0.00000 29 0.7076 0.00000 30 0.7225 0.00000 31 0.9927 0.00000 32 1.3546 0.00000 33 1.5813 0.00000 34 1.6494 0.00000 35 1.6950 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3435751543 eV energy without entropy= -91.3580732523 energy(sigma->0) = -91.34840785 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.979 0.004 4.217 2 1.235 2.974 0.005 4.214 3 1.238 2.965 0.005 4.208 4 1.235 2.978 0.005 4.218 5 0.672 0.953 0.304 1.929 6 0.670 0.952 0.306 1.928 7 0.673 0.954 0.303 1.930 8 0.672 0.955 0.308 1.936 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.156 0.001 0.000 0.157 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 155.865 User time (sec): 155.065 System time (sec): 0.800 Elapsed time (sec): 156.050 Maximum memory used (kb): 892996. Average memory used (kb): N/A Minor page faults: 110731 Major page faults: 0 Voluntary context switches: 3826