vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:58:20 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.469 0.234 0.479- 5 1.63 6 1.65 2 0.557 0.471 0.376- 6 1.67 8 1.73 3 0.331 0.376 0.664- 7 1.63 5 1.70 4 0.304 0.634 0.601- 18 1.08 7 1.56 5 0.330 0.238 0.564- 9 1.48 10 1.48 1 1.63 3 1.70 6 0.602 0.321 0.436- 11 1.50 12 1.50 1 1.65 2 1.67 7 0.275 0.523 0.707- 13 1.53 14 1.53 4 1.56 3 1.63 8 0.512 0.637 0.389- 16 1.48 17 1.51 15 1.67 2 1.73 9 0.325 0.119 0.653- 5 1.48 10 0.214 0.246 0.472- 5 1.48 11 0.670 0.242 0.328- 6 1.50 12 0.691 0.337 0.555- 6 1.50 13 0.125 0.501 0.723- 7 1.53 14 0.344 0.544 0.843- 7 1.53 15 0.378 0.733 0.362- 8 1.67 16 0.585 0.698 0.276- 8 1.48 17 0.575 0.682 0.519- 8 1.51 18 0.323 0.738 0.583- 4 1.08 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) 0.468739770 0.233964920 0.478652850 0.556561560 0.470613610 0.376413140 0.331376010 0.375694960 0.664435030 0.304119360 0.633609710 0.600819410 0.330028350 0.237963300 0.564334250 0.602100220 0.320821630 0.435601530 0.275304460 0.523142510 0.707200390 0.511516060 0.636943170 0.389058300 0.324810640 0.119280050 0.652980400 0.214361580 0.246393970 0.471798550 0.670347340 0.241841430 0.328288750 0.691092060 0.336788100 0.555125020 0.124774190 0.500801920 0.723224510 0.343783060 0.544140060 0.842538020 0.378212190 0.732948740 0.361696700 0.584904040 0.697879190 0.276366910 0.574589490 0.681800800 0.519248510 0.323465760 0.737889910 0.583275710 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) 0.46873977 0.23396492 0.47865285 0.55656156 0.47061361 0.37641314 0.33137601 0.37569496 0.66443503 0.30411936 0.63360971 0.60081941 0.33002835 0.23796330 0.56433425 0.60210022 0.32082163 0.43560153 0.27530446 0.52314251 0.70720039 0.51151606 0.63694317 0.38905830 0.32481064 0.11928005 0.65298040 0.21436158 0.24639397 0.47179855 0.67034734 0.24184143 0.32828875 0.69109206 0.33678810 0.55512502 0.12477419 0.50080192 0.72322451 0.34378306 0.54414006 0.84253802 0.37821219 0.73294874 0.36169670 0.58490404 0.69787919 0.27636691 0.57458949 0.68180080 0.51924851 0.32346576 0.73788991 0.58327571 position of ions in cartesian coordinates (Angst): 4.68739770 2.33964920 4.78652850 5.56561560 4.70613610 3.76413140 3.31376010 3.75694960 6.64435030 3.04119360 6.33609710 6.00819410 3.30028350 2.37963300 5.64334250 6.02100220 3.20821630 4.35601530 2.75304460 5.23142510 7.07200390 5.11516060 6.36943170 3.89058300 3.24810640 1.19280050 6.52980400 2.14361580 2.46393970 4.71798550 6.70347340 2.41841430 3.28288750 6.91092060 3.36788100 5.55125020 1.24774190 5.00801920 7.23224510 3.43783060 5.44140060 8.42538020 3.78212190 7.32948740 3.61696700 5.84904040 6.97879190 2.76366910 5.74589490 6.81800800 5.19248510 3.23465760 7.37889910 5.83275710 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1334 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3638838E+03 (-0.1423913E+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 = 891.51281184 -Hartree energ DENC = -2695.36432106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.42795417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00993556 eigenvalues EBANDS = -264.40749487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.88383251 eV energy without entropy = 363.89376808 energy(sigma->0) = 363.88714437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3590805E+03 (-0.3462632E+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 = 891.51281184 -Hartree energ DENC = -2695.36432106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.42795417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00864123 eigenvalues EBANDS = -623.50655322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.80335095 eV energy without entropy = 4.79470972 energy(sigma->0) = 4.80047054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9870659E+02 (-0.9830529E+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 = 891.51281184 -Hartree energ DENC = -2695.36432106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.42795417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01583388 eigenvalues EBANDS = -722.22033369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.90323687 eV energy without entropy = -93.91907074 energy(sigma->0) = -93.90851483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4670690E+01 (-0.4657007E+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 = 891.51281184 -Hartree energ DENC = -2695.36432106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.42795417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01208529 eigenvalues EBANDS = -726.88727501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.57392677 eV energy without entropy = -98.58601207 energy(sigma->0) = -98.57795521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1004503E+00 (-0.1004014E+00) number of electron 49.9999899 magnetization augmentation part 2.6709390 magnetization Broyden mixing: rms(total) = 0.21869E+01 rms(broyden)= 0.21858E+01 rms(prec ) = 0.27041E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2695.36432106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.42795417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01202897 eigenvalues EBANDS = -726.98766896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.67437705 eV energy without entropy = -98.68640602 energy(sigma->0) = -98.67838670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8604586E+01 (-0.3099850E+01) number of electron 49.9999915 magnetization augmentation part 2.0976911 magnetization Broyden mixing: rms(total) = 0.11298E+01 rms(broyden)= 0.11294E+01 rms(prec ) = 0.12642E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1433 1.1433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2796.85479934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.03126069 PAW double counting = 3044.95550515 -2983.32634181 entropy T*S EENTRO = 0.03496825 eigenvalues EBANDS = -622.05834692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06979094 eV energy without entropy = -90.10475919 energy(sigma->0) = -90.08144702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7891336E+00 (-0.1766306E+00) number of electron 49.9999917 magnetization augmentation part 2.0163589 magnetization Broyden mixing: rms(total) = 0.48236E+00 rms(broyden)= 0.48229E+00 rms(prec ) = 0.59124E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2511 1.1226 1.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2819.72492917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.87923622 PAW double counting = 4528.77811968 -4467.23332804 entropy T*S EENTRO = 0.03548804 eigenvalues EBANDS = -600.16320706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.28065730 eV energy without entropy = -89.31614534 energy(sigma->0) = -89.29248665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3844025E+00 (-0.6291721E-01) number of electron 49.9999916 magnetization augmentation part 2.0390969 magnetization Broyden mixing: rms(total) = 0.16864E+00 rms(broyden)= 0.16862E+00 rms(prec ) = 0.23193E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4412 2.1496 1.0869 1.0869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2833.89019558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05753707 PAW double counting = 5201.45845733 -5139.90870235 entropy T*S EENTRO = 0.02980410 eigenvalues EBANDS = -586.79111838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.89625478 eV energy without entropy = -88.92605888 energy(sigma->0) = -88.90618948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8618126E-01 (-0.1376364E-01) number of electron 49.9999917 magnetization augmentation part 2.0412533 magnetization Broyden mixing: rms(total) = 0.46546E-01 rms(broyden)= 0.46517E-01 rms(prec ) = 0.90398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4200 2.3234 1.1148 1.1148 1.1270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2849.08307558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.02556010 PAW double counting = 5472.06261095 -5410.56660031 entropy T*S EENTRO = 0.03085154 eigenvalues EBANDS = -572.42738327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.81007352 eV energy without entropy = -88.84092506 energy(sigma->0) = -88.82035737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7660110E-02 (-0.3089587E-02) number of electron 49.9999917 magnetization augmentation part 2.0332198 magnetization Broyden mixing: rms(total) = 0.31704E-01 rms(broyden)= 0.31692E-01 rms(prec ) = 0.60132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4530 2.1069 2.1069 0.8889 1.0811 1.0811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2855.75085220 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.32649391 PAW double counting = 5509.32347021 -5447.84127790 entropy T*S EENTRO = 0.03142237 eigenvalues EBANDS = -566.03963282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.80241341 eV energy without entropy = -88.83383578 energy(sigma->0) = -88.81288753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.2831462E-02 (-0.7102203E-03) number of electron 49.9999917 magnetization augmentation part 2.0355308 magnetization Broyden mixing: rms(total) = 0.12419E-01 rms(broyden)= 0.12409E-01 rms(prec ) = 0.35209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4880 2.5595 2.3378 0.9364 0.9364 1.0791 1.0791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2858.45154853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35924895 PAW double counting = 5466.77839387 -5405.27123108 entropy T*S EENTRO = 0.03098639 eigenvalues EBANDS = -563.39905750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.80524487 eV energy without entropy = -88.83623126 energy(sigma->0) = -88.81557367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2038062E-02 (-0.2167116E-03) number of electron 49.9999917 magnetization augmentation part 2.0352718 magnetization Broyden mixing: rms(total) = 0.10445E-01 rms(broyden)= 0.10442E-01 rms(prec ) = 0.23783E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 2.5939 2.5939 1.1674 1.1674 0.9471 0.9942 0.9942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2861.08611426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.43927623 PAW double counting = 5461.16536511 -5399.65007186 entropy T*S EENTRO = 0.03172306 eigenvalues EBANDS = -560.85542425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.80728294 eV energy without entropy = -88.83900600 energy(sigma->0) = -88.81785729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.3888780E-02 (-0.1865029E-03) number of electron 49.9999917 magnetization augmentation part 2.0360866 magnetization Broyden mixing: rms(total) = 0.73774E-02 rms(broyden)= 0.73747E-02 rms(prec ) = 0.15166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5383 3.1575 2.5150 1.8235 1.0618 1.0618 0.8874 0.8996 0.8996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2862.41162972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.44649812 PAW double counting = 5449.92096669 -5388.39632410 entropy T*S EENTRO = 0.03177980 eigenvalues EBANDS = -559.55042555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.81117172 eV energy without entropy = -88.84295152 energy(sigma->0) = -88.82176498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2543033E-02 (-0.6492818E-04) number of electron 49.9999917 magnetization augmentation part 2.0352627 magnetization Broyden mixing: rms(total) = 0.57076E-02 rms(broyden)= 0.57048E-02 rms(prec ) = 0.10305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6085 3.6722 2.6298 2.0612 1.0826 1.0826 1.1036 1.1036 0.8706 0.8706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2863.50166087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47055576 PAW double counting = 5453.44243424 -5391.91682525 entropy T*S EENTRO = 0.03211013 eigenvalues EBANDS = -558.48829180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.81371475 eV energy without entropy = -88.84582488 energy(sigma->0) = -88.82441812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 735 total energy-change (2. order) :-0.2821495E-02 (-0.9753373E-04) number of electron 49.9999917 magnetization augmentation part 2.0347819 magnetization Broyden mixing: rms(total) = 0.38498E-02 rms(broyden)= 0.38463E-02 rms(prec ) = 0.64026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6776 4.8502 2.6222 2.2250 1.0234 1.0234 1.1419 1.0885 1.0885 0.8563 0.8563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2864.01763016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47294269 PAW double counting = 5453.10008551 -5391.57421962 entropy T*S EENTRO = 0.03203637 eigenvalues EBANDS = -557.97771407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.81653624 eV energy without entropy = -88.84857261 energy(sigma->0) = -88.82721503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.9851113E-03 (-0.1654808E-04) number of electron 49.9999917 magnetization augmentation part 2.0348098 magnetization Broyden mixing: rms(total) = 0.24498E-02 rms(broyden)= 0.24492E-02 rms(prec ) = 0.41735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7901 5.7522 2.7547 2.3984 1.7011 1.0972 1.0972 1.0807 1.0807 1.0018 0.8635 0.8635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2864.16043624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47232484 PAW double counting = 5453.85715944 -5392.33150548 entropy T*S EENTRO = 0.03214331 eigenvalues EBANDS = -557.83517027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.81752135 eV energy without entropy = -88.84966466 energy(sigma->0) = -88.82823579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.1280342E-02 (-0.3807938E-04) number of electron 49.9999917 magnetization augmentation part 2.0349519 magnetization Broyden mixing: rms(total) = 0.21641E-02 rms(broyden)= 0.21621E-02 rms(prec ) = 0.30255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8059 6.1212 2.9823 2.4186 2.0458 1.0451 1.0451 1.1091 1.1091 1.1524 0.9041 0.9041 0.8344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2864.24077016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46917582 PAW double counting = 5454.27110678 -5392.74559776 entropy T*S EENTRO = 0.03218649 eigenvalues EBANDS = -557.75286590 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.81880170 eV energy without entropy = -88.85098818 energy(sigma->0) = -88.82953053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.3757225E-03 (-0.6420122E-05) number of electron 49.9999917 magnetization augmentation part 2.0350846 magnetization Broyden mixing: rms(total) = 0.76669E-03 rms(broyden)= 0.76572E-03 rms(prec ) = 0.11609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8824 6.8880 3.4893 2.5199 2.2003 1.0615 1.0615 1.3582 1.0853 1.0853 1.0175 1.0175 0.8436 0.8436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2864.19998873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46576816 PAW double counting = 5453.05944424 -5391.53348349 entropy T*S EENTRO = 0.03218370 eigenvalues EBANDS = -557.79106434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.81917742 eV energy without entropy = -88.85136112 energy(sigma->0) = -88.82990532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.1636053E-03 (-0.4105729E-05) number of electron 49.9999917 magnetization augmentation part 2.0350695 magnetization Broyden mixing: rms(total) = 0.55796E-03 rms(broyden)= 0.55704E-03 rms(prec ) = 0.79042E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8992 7.0886 3.9492 2.4377 2.4377 1.6796 1.0393 1.0393 1.1128 1.1128 1.0080 1.0080 0.9175 0.9175 0.8405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2864.19576546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46552215 PAW double counting = 5453.27940554 -5391.75351222 entropy T*S EENTRO = 0.03217495 eigenvalues EBANDS = -557.79512901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.81934102 eV energy without entropy = -88.85151597 energy(sigma->0) = -88.83006601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.9150925E-04 (-0.6746645E-06) number of electron 49.9999917 magnetization augmentation part 2.0350211 magnetization Broyden mixing: rms(total) = 0.34381E-03 rms(broyden)= 0.34373E-03 rms(prec ) = 0.48566E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9429 7.5941 4.3062 2.6802 2.4577 1.9477 1.0550 1.0550 1.1969 1.0963 1.0963 1.0381 1.0381 0.8750 0.8750 0.8322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2864.19770641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46592300 PAW double counting = 5453.59140597 -5392.06565382 entropy T*S EENTRO = 0.03217967 eigenvalues EBANDS = -557.79354399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.81943253 eV energy without entropy = -88.85161221 energy(sigma->0) = -88.83015909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3930318E-04 (-0.6662737E-06) number of electron 49.9999917 magnetization augmentation part 2.0349472 magnetization Broyden mixing: rms(total) = 0.20413E-03 rms(broyden)= 0.20385E-03 rms(prec ) = 0.27501E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9091 7.5986 4.3365 2.6814 2.2596 1.9742 1.3356 1.3356 1.0601 1.0601 1.0950 1.0950 1.1356 0.9652 0.9652 0.8239 0.8239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2864.20235860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46637424 PAW double counting = 5453.73104921 -5392.20539134 entropy T*S EENTRO = 0.03218662 eigenvalues EBANDS = -557.78929498 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.81947184 eV energy without entropy = -88.85165846 energy(sigma->0) = -88.83020071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1428361E-04 (-0.3148622E-06) number of electron 49.9999917 magnetization augmentation part 2.0349995 magnetization Broyden mixing: rms(total) = 0.18415E-03 rms(broyden)= 0.18400E-03 rms(prec ) = 0.24025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9333 7.7785 4.6606 2.6334 2.6334 2.2757 1.8390 1.0584 1.0584 1.1539 1.1539 1.0491 1.0491 0.9941 0.9941 0.9029 0.8154 0.8154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2864.19555291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46599126 PAW double counting = 5453.53512155 -5392.00931710 entropy T*S EENTRO = 0.03217867 eigenvalues EBANDS = -557.79587063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.81948612 eV energy without entropy = -88.85166480 energy(sigma->0) = -88.83021235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5263597E-05 (-0.1022908E-06) number of electron 49.9999917 magnetization augmentation part 2.0349995 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 891.51281184 -Hartree energ DENC = -2864.19623862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46602250 PAW double counting = 5453.48426190 -5391.95848168 entropy T*S EENTRO = 0.03217912 eigenvalues EBANDS = -557.79519764 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.81949138 eV energy without entropy = -88.85167051 energy(sigma->0) = -88.83021776 -------------------------------------------------------------------------------------------------------- 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 -79.7055 2 -79.4049 3 -79.4723 4 -80.1859 5 -93.2880 6 -93.1581 7 -92.9689 8 -93.0514 9 -39.9334 10 -39.8905 11 -39.6142 12 -39.5657 13 -39.2331 14 -39.2351 15 -39.3823 16 -39.1396 17 -39.5755 18 -43.7908 E-fermi : -5.5849 XC(G=0): -2.6677 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3059 2.00000 2 -23.9631 2.00000 3 -23.2586 2.00000 4 -23.0160 2.00000 5 -14.1037 2.00000 6 -13.4870 2.00000 7 -12.7590 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-.242E+02 0.249E+02 0.304E+02 0.571E-03 0.965E-03 -.769E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68740 2.33965 4.78653 0.121321 -0.135279 -0.087754 5.56562 4.70614 3.76413 -0.945253 0.728666 0.288320 3.31376 3.75695 6.64435 0.203569 -1.299476 -1.181549 3.04119 6.33610 6.00819 1.129474 5.219986 -2.679846 3.30028 2.37963 5.64334 0.097582 1.461115 0.933530 6.02100 3.20822 4.35602 -0.351180 0.781013 -0.222819 2.75304 5.23143 7.07200 -0.993175 -1.980095 2.903648 5.11516 6.36943 3.89058 0.788905 0.319655 -0.333064 3.24811 1.19280 6.52980 -0.029238 -0.072560 0.010140 2.14362 2.46394 4.71799 -0.077072 -0.042735 -0.038618 6.70347 2.41841 3.28289 -0.119550 0.246590 0.072021 6.91092 3.36788 5.55125 -0.114854 0.070713 -0.127656 1.24774 5.00802 7.23225 0.464578 0.346345 -0.026457 3.43783 5.44140 8.42538 -0.328927 0.219004 -0.528465 3.78212 7.32949 3.61697 0.838882 -1.810848 0.537393 5.84904 6.97879 2.76367 0.400254 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1.231 2.964 0.006 4.201 5 0.671 0.938 0.288 1.897 6 0.668 0.929 0.289 1.886 7 0.669 0.976 0.350 1.994 8 0.673 0.893 0.168 1.733 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.151 0.001 0.000 0.151 12 0.151 0.001 0.000 0.151 13 0.148 0.001 0.000 0.148 14 0.147 0.001 0.000 0.148 15 0.134 0.000 0.000 0.134 16 0.154 0.001 0.000 0.155 17 0.148 0.001 0.000 0.148 18 0.120 0.003 0.000 0.124 -------------------------------------------------- tot 9.07 15.57 1.11 25.76 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 163.494 User time (sec): 162.618 System time (sec): 0.876 Elapsed time (sec): 163.660 Maximum memory used (kb): 887660. Average memory used (kb): N/A Minor page faults: 174352 Major page faults: 0 Voluntary context switches: 4685