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 09:09:07 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 0.471 0.268 0.492- 6 1.64 5 1.65 2 0.603 0.505 0.526- 6 1.65 8 1.66 3 0.251 0.365 0.622- 5 1.62 7 1.65 4 0.169 0.603 0.523- 18 0.97 7 1.66 5 0.323 0.235 0.558- 9 1.48 10 1.48 3 1.62 1 1.65 6 0.613 0.348 0.474- 12 1.49 11 1.50 1 1.64 2 1.65 7 0.235 0.526 0.653- 13 1.48 14 1.49 3 1.65 4 1.66 8 0.578 0.656 0.463- 15 1.49 17 1.50 16 1.50 2 1.66 9 0.342 0.138 0.668- 5 1.48 10 0.243 0.178 0.447- 5 1.48 11 0.647 0.347 0.328- 6 1.50 12 0.715 0.279 0.558- 6 1.49 13 0.132 0.544 0.757- 7 1.48 14 0.366 0.578 0.701- 7 1.49 15 0.537 0.751 0.570- 8 1.49 16 0.473 0.648 0.356- 8 1.50 17 0.705 0.704 0.399- 8 1.50 18 0.207 0.599 0.434- 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) 0.470758430 0.268222800 0.491577080 0.603281820 0.504843170 0.526423200 0.250549970 0.364699680 0.621975830 0.168537080 0.602837000 0.522840760 0.323459730 0.234648510 0.557971360 0.612829110 0.348396600 0.474476450 0.235433420 0.525775030 0.653230220 0.578355270 0.656497540 0.462944580 0.341678420 0.137629840 0.668168320 0.242941700 0.178401110 0.447033930 0.646509960 0.347246860 0.328365600 0.715102960 0.279348250 0.558131440 0.132154950 0.543975500 0.757100210 0.365747650 0.578308670 0.701449820 0.537434450 0.750788330 0.570376640 0.472870940 0.647968090 0.356431800 0.705008600 0.703522310 0.398659560 0.207431620 0.599408840 0.433901420 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) 0.47075843 0.26822280 0.49157708 0.60328182 0.50484317 0.52642320 0.25054997 0.36469968 0.62197583 0.16853708 0.60283700 0.52284076 0.32345973 0.23464851 0.55797136 0.61282911 0.34839660 0.47447645 0.23543342 0.52577503 0.65323022 0.57835527 0.65649754 0.46294458 0.34167842 0.13762984 0.66816832 0.24294170 0.17840111 0.44703393 0.64650996 0.34724686 0.32836560 0.71510296 0.27934825 0.55813144 0.13215495 0.54397550 0.75710021 0.36574765 0.57830867 0.70144982 0.53743445 0.75078833 0.57037664 0.47287094 0.64796809 0.35643180 0.70500860 0.70352231 0.39865956 0.20743162 0.59940884 0.43390142 position of ions in cartesian coordinates (Angst): 4.70758430 2.68222800 4.91577080 6.03281820 5.04843170 5.26423200 2.50549970 3.64699680 6.21975830 1.68537080 6.02837000 5.22840760 3.23459730 2.34648510 5.57971360 6.12829110 3.48396600 4.74476450 2.35433420 5.25775030 6.53230220 5.78355270 6.56497540 4.62944580 3.41678420 1.37629840 6.68168320 2.42941700 1.78401110 4.47033930 6.46509960 3.47246860 3.28365600 7.15102960 2.79348250 5.58131440 1.32154950 5.43975500 7.57100210 3.65747650 5.78308670 7.01449820 5.37434450 7.50788330 5.70376640 4.72870940 6.47968090 3.56431800 7.05008600 7.03522310 3.98659560 2.07431620 5.99408840 4.33901420 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1350 Maximum index for augmentation-charges 4061 (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) : 0.3671903E+03 (-0.1430407E+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 = 887.99382358 -Hartree energ DENC = -2683.42086365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83215803 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00635543 eigenvalues EBANDS = -269.93325598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.19032454 eV energy without entropy = 367.19667997 energy(sigma->0) = 367.19244302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3634167E+03 (-0.3504090E+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 = 887.99382358 -Hartree energ DENC = -2683.42086365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83215803 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00591710 eigenvalues EBANDS = -633.36223609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.77361696 eV energy without entropy = 3.76769986 energy(sigma->0) = 3.77164459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9906587E+02 (-0.9871638E+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 = 887.99382358 -Hartree energ DENC = -2683.42086365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83215803 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01516429 eigenvalues EBANDS = -732.43735128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.29225104 eV energy without entropy = -95.30741533 energy(sigma->0) = -95.29730580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4841365E+01 (-0.4828632E+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 = 887.99382358 -Hartree energ DENC = -2683.42086365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83215803 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01755763 eigenvalues EBANDS = -737.28110921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.13361563 eV energy without entropy = -100.15117326 energy(sigma->0) = -100.13946817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9610868E-01 (-0.9605602E-01) number of electron 50.0000029 magnetization augmentation part 2.6712140 magnetization Broyden mixing: rms(total) = 0.22156E+01 rms(broyden)= 0.22144E+01 rms(prec ) = 0.27279E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2683.42086365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83215803 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01729455 eigenvalues EBANDS = -737.37695481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22972432 eV energy without entropy = -100.24701886 energy(sigma->0) = -100.23548916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8632762E+01 (-0.3130404E+01) number of electron 50.0000024 magnetization augmentation part 2.1031910 magnetization Broyden mixing: rms(total) = 0.11683E+01 rms(broyden)= 0.11679E+01 rms(prec ) = 0.13020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1595 1.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2786.12049084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59780986 PAW double counting = 3094.38181120 -3032.79160866 entropy T*S EENTRO = 0.01905821 eigenvalues EBANDS = -631.31251707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.59696253 eV energy without entropy = -91.61602074 energy(sigma->0) = -91.60331527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8217522E+00 (-0.1737545E+00) number of electron 50.0000023 magnetization augmentation part 2.0201850 magnetization Broyden mixing: rms(total) = 0.48390E+00 rms(broyden)= 0.48384E+00 rms(prec ) = 0.59047E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2610 1.1284 1.3935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2811.56255525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.64684242 PAW double counting = 4693.12033452 -4631.62712708 entropy T*S EENTRO = 0.01606709 eigenvalues EBANDS = -606.99774685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77521038 eV energy without entropy = -90.79127746 energy(sigma->0) = -90.78056607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3801418E+00 (-0.5600941E-01) number of electron 50.0000023 magnetization augmentation part 2.0420929 magnetization Broyden mixing: rms(total) = 0.16711E+00 rms(broyden)= 0.16709E+00 rms(prec ) = 0.22840E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 2.1922 1.0995 1.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2826.75065972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89795355 PAW double counting = 5412.51370853 -5351.02671312 entropy T*S EENTRO = 0.01429573 eigenvalues EBANDS = -592.67262833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39506859 eV energy without entropy = -90.40936431 energy(sigma->0) = -90.39983383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8678734E-01 (-0.1267601E-01) number of electron 50.0000023 magnetization augmentation part 2.0448804 magnetization Broyden mixing: rms(total) = 0.43524E-01 rms(broyden)= 0.43500E-01 rms(prec ) = 0.87132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5253 2.3965 1.1005 1.1005 1.5036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2842.57941846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91282181 PAW double counting = 5711.11741929 -5649.68758391 entropy T*S EENTRO = 0.01344449 eigenvalues EBANDS = -577.71393924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30828125 eV energy without entropy = -90.32172574 energy(sigma->0) = -90.31276274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.7357397E-02 (-0.4644954E-02) number of electron 50.0000023 magnetization augmentation part 2.0347748 magnetization Broyden mixing: rms(total) = 0.32198E-01 rms(broyden)= 0.32183E-01 rms(prec ) = 0.56444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5486 2.2566 2.2566 0.9458 1.1421 1.1421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2851.22418366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28146762 PAW double counting = 5748.02358843 -5686.60795686 entropy T*S EENTRO = 0.01314636 eigenvalues EBANDS = -569.41596052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30092385 eV energy without entropy = -90.31407021 energy(sigma->0) = -90.30530597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3971781E-02 (-0.8931811E-03) number of electron 50.0000023 magnetization augmentation part 2.0392161 magnetization Broyden mixing: rms(total) = 0.12221E-01 rms(broyden)= 0.12217E-01 rms(prec ) = 0.33107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5466 2.6367 1.9993 0.9953 1.2466 1.2008 1.2008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2851.99456080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20352644 PAW double counting = 5685.49341887 -5624.04048607 entropy T*S EENTRO = 0.01334117 eigenvalues EBANDS = -568.60911001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30489563 eV energy without entropy = -90.31823680 energy(sigma->0) = -90.30934269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.2528371E-02 (-0.6190864E-03) number of electron 50.0000023 magnetization augmentation part 2.0415863 magnetization Broyden mixing: rms(total) = 0.13626E-01 rms(broyden)= 0.13619E-01 rms(prec ) = 0.25071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5201 2.6899 2.5783 0.9487 1.1432 1.1432 1.0686 1.0686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2854.89750288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30109863 PAW double counting = 5694.54577365 -5633.08655277 entropy T*S EENTRO = 0.01336000 eigenvalues EBANDS = -565.81257540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30742400 eV energy without entropy = -90.32078400 energy(sigma->0) = -90.31187733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2796927E-02 (-0.2236399E-03) number of electron 50.0000023 magnetization augmentation part 2.0392471 magnetization Broyden mixing: rms(total) = 0.82435E-02 rms(broyden)= 0.82409E-02 rms(prec ) = 0.16017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6758 3.5318 2.4078 2.1998 0.9523 1.0849 1.0849 1.0724 1.0724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2856.10517244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30472334 PAW double counting = 5680.73534718 -5619.27455180 entropy T*S EENTRO = 0.01333322 eigenvalues EBANDS = -564.61287521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31022093 eV energy without entropy = -90.32355415 energy(sigma->0) = -90.31466534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4179701E-02 (-0.1696141E-03) number of electron 50.0000023 magnetization augmentation part 2.0379122 magnetization Broyden mixing: rms(total) = 0.72908E-02 rms(broyden)= 0.72883E-02 rms(prec ) = 0.10606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7231 4.4532 2.4335 2.4335 1.1480 1.1480 1.0758 0.8950 0.9604 0.9604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2857.81315946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34643320 PAW double counting = 5692.81296845 -5631.35210372 entropy T*S EENTRO = 0.01334004 eigenvalues EBANDS = -562.95085391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31440063 eV energy without entropy = -90.32774067 energy(sigma->0) = -90.31884731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.2110080E-02 (-0.3178423E-04) number of electron 50.0000023 magnetization augmentation part 2.0380351 magnetization Broyden mixing: rms(total) = 0.42288E-02 rms(broyden)= 0.42283E-02 rms(prec ) = 0.64597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8069 5.2245 2.6567 2.3106 1.4257 1.0870 1.0870 0.9339 1.0588 1.1425 1.1425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2858.11898334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34747131 PAW double counting = 5690.99532729 -5629.53497353 entropy T*S EENTRO = 0.01339126 eigenvalues EBANDS = -562.64771847 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31651071 eV energy without entropy = -90.32990196 energy(sigma->0) = -90.32097446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2135545E-02 (-0.1362029E-03) number of electron 50.0000023 magnetization augmentation part 2.0404006 magnetization Broyden mixing: rms(total) = 0.58234E-02 rms(broyden)= 0.58186E-02 rms(prec ) = 0.75792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8561 6.0969 2.8430 2.5296 1.7454 1.0382 1.0382 1.1264 1.1264 0.9989 0.9989 0.8757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2857.95921092 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32607076 PAW double counting = 5684.66132739 -5623.19693584 entropy T*S EENTRO = 0.01353303 eigenvalues EBANDS = -562.79240544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31864625 eV energy without entropy = -90.33217928 energy(sigma->0) = -90.32315726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.3960545E-03 (-0.2380945E-04) number of electron 50.0000023 magnetization augmentation part 2.0394832 magnetization Broyden mixing: rms(total) = 0.33536E-02 rms(broyden)= 0.33530E-02 rms(prec ) = 0.41788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7827 6.2145 2.8651 2.2882 2.0001 0.9716 0.9105 1.0838 1.0838 1.0276 1.0276 0.9597 0.9597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2858.10813288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33219765 PAW double counting = 5688.24837741 -5626.78628963 entropy T*S EENTRO = 0.01350380 eigenvalues EBANDS = -562.64767344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31904231 eV energy without entropy = -90.33254611 energy(sigma->0) = -90.32354358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1683261E-03 (-0.4229780E-05) number of electron 50.0000023 magnetization augmentation part 2.0395332 magnetization Broyden mixing: rms(total) = 0.25106E-02 rms(broyden)= 0.25105E-02 rms(prec ) = 0.32735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9353 7.0417 3.4099 2.5190 2.2656 1.6354 1.0682 1.0682 1.0910 1.0910 1.0776 1.0776 0.9069 0.9069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2858.04859632 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32803789 PAW double counting = 5687.40503481 -5625.94187596 entropy T*S EENTRO = 0.01347271 eigenvalues EBANDS = -562.70425852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31921064 eV energy without entropy = -90.33268334 energy(sigma->0) = -90.32370154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 761 total energy-change (2. order) :-0.3942035E-03 (-0.1697858E-04) number of electron 50.0000023 magnetization augmentation part 2.0389351 magnetization Broyden mixing: rms(total) = 0.11787E-02 rms(broyden)= 0.11763E-02 rms(prec ) = 0.14894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8714 7.2534 3.7319 2.5043 2.2291 1.5260 1.0182 1.0182 1.1275 1.1275 1.0237 1.0237 0.9425 0.9363 0.7382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2858.09162560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33021609 PAW double counting = 5691.02154800 -5629.55890278 entropy T*S EENTRO = 0.01342361 eigenvalues EBANDS = -562.66323892 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31960484 eV energy without entropy = -90.33302845 energy(sigma->0) = -90.32407938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2422103E-04 (-0.2171026E-05) number of electron 50.0000023 magnetization augmentation part 2.0388973 magnetization Broyden mixing: rms(total) = 0.10798E-02 rms(broyden)= 0.10796E-02 rms(prec ) = 0.13377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8642 7.4526 3.8292 2.6031 2.2110 1.7643 1.1207 1.1207 1.0540 1.0540 1.1305 1.1305 0.9741 0.9035 0.8071 0.8071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2858.09291777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33018078 PAW double counting = 5690.53326282 -5629.07083486 entropy T*S EENTRO = 0.01344291 eigenvalues EBANDS = -562.66173772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31962906 eV energy without entropy = -90.33307197 energy(sigma->0) = -90.32411003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 419 total energy-change (2. order) :-0.4599175E-04 (-0.1415382E-05) number of electron 50.0000023 magnetization augmentation part 2.0388279 magnetization Broyden mixing: rms(total) = 0.73743E-03 rms(broyden)= 0.73705E-03 rms(prec ) = 0.92844E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8431 7.6642 3.9488 2.5877 2.2005 1.9123 1.1534 1.1534 0.9710 0.9710 1.1208 1.1208 1.1165 0.9545 0.9545 0.8922 0.7688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2858.10227264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33110456 PAW double counting = 5690.37990347 -5628.91785441 entropy T*S EENTRO = 0.01346636 eigenvalues EBANDS = -562.65299718 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31967505 eV energy without entropy = -90.33314142 energy(sigma->0) = -90.32416384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1908069E-04 (-0.4562254E-06) number of electron 50.0000023 magnetization augmentation part 2.0388749 magnetization Broyden mixing: rms(total) = 0.47199E-03 rms(broyden)= 0.47194E-03 rms(prec ) = 0.60014E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8783 7.9454 4.2622 2.6387 2.4284 1.7866 1.7866 1.0987 1.0987 1.0879 1.0879 1.1244 1.1244 0.9455 0.9455 0.9206 0.8662 0.7837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2858.09174814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33066885 PAW double counting = 5689.91824049 -5628.45605117 entropy T*S EENTRO = 0.01346585 eigenvalues EBANDS = -562.66324478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31969413 eV energy without entropy = -90.33315999 energy(sigma->0) = -90.32418275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.1247156E-04 (-0.6386651E-06) number of electron 50.0000023 magnetization augmentation part 2.0389838 magnetization Broyden mixing: rms(total) = 0.21536E-03 rms(broyden)= 0.21491E-03 rms(prec ) = 0.27526E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8755 7.9739 4.6957 2.8848 2.5667 2.0303 1.5884 1.1258 1.1258 1.0765 1.0765 1.1056 1.1056 0.9633 0.9633 0.8985 0.8985 0.8399 0.8399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2858.07888495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33003785 PAW double counting = 5689.38234209 -5627.91995847 entropy T*S EENTRO = 0.01346228 eigenvalues EBANDS = -562.67568018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31970660 eV energy without entropy = -90.33316888 energy(sigma->0) = -90.32419403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2125976E-05 (-0.1350825E-06) number of electron 50.0000023 magnetization augmentation part 2.0389838 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.99382358 -Hartree energ DENC = -2858.07730927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32995136 PAW double counting = 5689.34182729 -5627.87940574 entropy T*S EENTRO = 0.01345780 eigenvalues EBANDS = -562.67720494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31970873 eV energy without entropy = -90.33316653 energy(sigma->0) = -90.32419466 -------------------------------------------------------------------------------------------------------- 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 -79.6649 2 -79.6747 3 -79.6971 4 -79.6040 5 -93.0542 6 -93.1370 7 -92.9838 8 -92.8751 9 -39.5682 10 -39.6077 11 -39.6259 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------------------------------------------------------------------------------------- Total -3.0260138 -3.0520643 -3.7633170 -0.2701186 -0.1252209 -0.4745565 in kB -4.8482107 -4.8899483 -6.0295012 -0.4327780 -0.2006261 -0.7603237 external PRESSURE = -5.2558867 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-0.249555 -0.197957 3.41678 1.37630 6.68168 0.039323 -0.153119 0.078844 2.42942 1.78401 4.47034 -0.155846 0.010688 -0.025961 6.46510 3.47247 3.28366 -0.003886 -0.009765 0.154341 7.15103 2.79348 5.58131 -0.021587 0.071974 -0.065977 1.32155 5.43976 7.57100 -0.067872 -0.014269 0.147340 3.65748 5.78309 7.01450 0.124281 0.063512 -0.204818 5.37434 7.50788 5.70377 -0.027415 -0.053447 0.029165 4.72871 6.47968 3.56432 -0.035571 0.063934 0.099071 7.05009 7.03522 3.98660 -0.073989 0.033483 0.049916 2.07432 5.99409 4.33901 0.097434 -0.002741 0.156423 ----------------------------------------------------------------------------------- total drift: 0.001158 0.027519 -0.018664 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3197087297 eV energy without entropy= -90.3331665253 energy(sigma->0) = -90.32419466 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.977 0.004 4.214 2 1.237 2.959 0.005 4.201 3 1.234 2.984 0.005 4.222 4 1.243 2.946 0.010 4.199 5 0.672 0.962 0.316 1.949 6 0.670 0.950 0.304 1.924 7 0.674 0.959 0.299 1.932 8 0.688 0.972 0.196 1.856 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.154 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.72 1.14 26.03 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 161.517 User time (sec): 160.678 System time (sec): 0.840 Elapsed time (sec): 161.669 Maximum memory used (kb): 894364. Average memory used (kb): N/A Minor page faults: 131520 Major page faults: 0 Voluntary context switches: 2488