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 08:35:36 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 0.467 0.261 0.491- 6 1.64 5 1.64 2 0.557 0.505 0.427- 6 1.63 8 1.64 3 0.284 0.349 0.673- 7 1.64 5 1.64 4 0.239 0.580 0.553- 18 0.97 7 1.66 5 0.326 0.230 0.568- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.599 0.348 0.447- 12 1.49 11 1.49 2 1.63 1 1.64 7 0.241 0.504 0.700- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.581 0.665 0.401- 15 1.48 17 1.49 16 1.49 2 1.64 9 0.344 0.106 0.648- 5 1.49 10 0.218 0.215 0.466- 5 1.49 11 0.648 0.291 0.319- 6 1.49 12 0.700 0.339 0.555- 6 1.49 13 0.106 0.508 0.764- 7 1.49 14 0.343 0.563 0.792- 7 1.49 15 0.456 0.738 0.437- 8 1.48 16 0.613 0.689 0.257- 8 1.49 17 0.694 0.715 0.484- 8 1.49 18 0.194 0.665 0.547- 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) 0.466814540 0.261409490 0.490861600 0.556817490 0.504712050 0.427044550 0.284330970 0.348568890 0.673301830 0.239169240 0.579981300 0.553115400 0.325723630 0.230203930 0.567965420 0.598540260 0.348097420 0.447248220 0.241247600 0.504215840 0.700264410 0.580597600 0.665263330 0.401206180 0.343676870 0.105788710 0.648214410 0.218124690 0.214629590 0.465812790 0.648180540 0.291459670 0.319081980 0.700300430 0.339457190 0.555234700 0.106444310 0.508199920 0.764012120 0.343005690 0.562779270 0.792017110 0.456300730 0.738082420 0.436989880 0.613031470 0.689059070 0.257399320 0.694209890 0.715305110 0.483979570 0.193570000 0.665304600 0.547308770 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) 0.46681454 0.26140949 0.49086160 0.55681749 0.50471205 0.42704455 0.28433097 0.34856889 0.67330183 0.23916924 0.57998130 0.55311540 0.32572363 0.23020393 0.56796542 0.59854026 0.34809742 0.44724822 0.24124760 0.50421584 0.70026441 0.58059760 0.66526333 0.40120618 0.34367687 0.10578871 0.64821441 0.21812469 0.21462959 0.46581279 0.64818054 0.29145967 0.31908198 0.70030043 0.33945719 0.55523470 0.10644431 0.50819992 0.76401212 0.34300569 0.56277927 0.79201711 0.45630073 0.73808242 0.43698988 0.61303147 0.68905907 0.25739932 0.69420989 0.71530511 0.48397957 0.19357000 0.66530460 0.54730877 position of ions in cartesian coordinates (Angst): 4.66814540 2.61409490 4.90861600 5.56817490 5.04712050 4.27044550 2.84330970 3.48568890 6.73301830 2.39169240 5.79981300 5.53115400 3.25723630 2.30203930 5.67965420 5.98540260 3.48097420 4.47248220 2.41247600 5.04215840 7.00264410 5.80597600 6.65263330 4.01206180 3.43676870 1.05788710 6.48214410 2.18124690 2.14629590 4.65812790 6.48180540 2.91459670 3.19081980 7.00300430 3.39457190 5.55234700 1.06444310 5.08199920 7.64012120 3.43005690 5.62779270 7.92017110 4.56300730 7.38082420 4.36989880 6.13031470 6.89059070 2.57399320 6.94209890 7.15305110 4.83979570 1.93570000 6.65304600 5.47308770 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4064 (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) : 0.3671261E+03 (-0.1429995E+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 = 880.54867538 -Hartree energ DENC = -2674.07253493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81637280 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00864565 eigenvalues EBANDS = -271.89987450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.12610238 eV energy without entropy = 367.11745673 energy(sigma->0) = 367.12322050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3661951E+03 (-0.3549597E+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 = 880.54867538 -Hartree energ DENC = -2674.07253493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81637280 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00433526 eigenvalues EBANDS = -638.09065358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.93101291 eV energy without entropy = 0.92667765 energy(sigma->0) = 0.92956782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9701027E+02 (-0.9672085E+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 = 880.54867538 -Hartree energ DENC = -2674.07253493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81637280 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02575757 eigenvalues EBANDS = -735.12234585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.07925705 eV energy without entropy = -96.10501462 energy(sigma->0) = -96.08784290 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4258828E+01 (-0.4249336E+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 = 880.54867538 -Hartree energ DENC = -2674.07253493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81637280 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02902316 eigenvalues EBANDS = -739.38443933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33808493 eV energy without entropy = -100.36710809 energy(sigma->0) = -100.34775932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8349232E-01 (-0.8346321E-01) number of electron 49.9999994 magnetization augmentation part 2.6849988 magnetization Broyden mixing: rms(total) = 0.22363E+01 rms(broyden)= 0.22352E+01 rms(prec ) = 0.27500E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2674.07253493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81637280 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02895782 eigenvalues EBANDS = -739.46786631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.42157725 eV energy without entropy = -100.45053507 energy(sigma->0) = -100.43122986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8726995E+01 (-0.3124683E+01) number of electron 49.9999991 magnetization augmentation part 2.1212410 magnetization Broyden mixing: rms(total) = 0.11720E+01 rms(broyden)= 0.11716E+01 rms(prec ) = 0.13100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1704 1.1704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2778.40693203 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59554188 PAW double counting = 3118.98691834 -3057.42282424 entropy T*S EENTRO = 0.02619473 eigenvalues EBANDS = -631.65730701 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69458176 eV energy without entropy = -91.72077650 energy(sigma->0) = -91.70331334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8581109E+00 (-0.1822854E+00) number of electron 49.9999992 magnetization augmentation part 2.0362386 magnetization Broyden mixing: rms(total) = 0.48526E+00 rms(broyden)= 0.48516E+00 rms(prec ) = 0.59704E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2605 1.1240 1.3971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2805.22684644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71238500 PAW double counting = 4755.15639758 -4693.71544905 entropy T*S EENTRO = 0.02658924 eigenvalues EBANDS = -605.97337377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83647085 eV energy without entropy = -90.86306010 energy(sigma->0) = -90.84533393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4106445E+00 (-0.5503919E-01) number of electron 49.9999993 magnetization augmentation part 2.0556750 magnetization Broyden mixing: rms(total) = 0.17924E+00 rms(broyden)= 0.17920E+00 rms(prec ) = 0.24780E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4106 2.1009 1.0654 1.0654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2821.03006277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98323795 PAW double counting = 5474.19842146 -5412.76879142 entropy T*S EENTRO = 0.02566578 eigenvalues EBANDS = -591.01812396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42582639 eV energy without entropy = -90.45149217 energy(sigma->0) = -90.43438165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9144164E-01 (-0.1499281E-01) number of electron 49.9999992 magnetization augmentation part 2.0646833 magnetization Broyden mixing: rms(total) = 0.59100E-01 rms(broyden)= 0.59007E-01 rms(prec ) = 0.11178E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3249 2.2619 1.1204 1.1204 0.7970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2835.23913032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89467949 PAW double counting = 5783.88886358 -5722.50683931 entropy T*S EENTRO = 0.02658751 eigenvalues EBANDS = -577.58237227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33438475 eV energy without entropy = -90.36097226 energy(sigma->0) = -90.34324725 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1578803E-01 (-0.4041796E-02) number of electron 49.9999993 magnetization augmentation part 2.0568515 magnetization Broyden mixing: rms(total) = 0.35797E-01 rms(broyden)= 0.35787E-01 rms(prec ) = 0.72468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3379 2.2059 1.6372 1.0347 1.0347 0.7768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2841.96759587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22333186 PAW double counting = 5839.41392837 -5778.05433639 entropy T*S EENTRO = 0.02511491 eigenvalues EBANDS = -571.14286617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31859672 eV energy without entropy = -90.34371163 energy(sigma->0) = -90.32696836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1780577E-02 (-0.1360270E-02) number of electron 49.9999992 magnetization augmentation part 2.0513208 magnetization Broyden mixing: rms(total) = 0.25098E-01 rms(broyden)= 0.25062E-01 rms(prec ) = 0.51703E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3994 2.3463 2.3463 1.0469 1.0469 0.8049 0.8049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2846.55824647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35078808 PAW double counting = 5811.63386444 -5750.25737302 entropy T*S EENTRO = 0.02459800 eigenvalues EBANDS = -566.69783489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32037730 eV energy without entropy = -90.34497530 energy(sigma->0) = -90.32857663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2597073E-02 (-0.3125562E-03) number of electron 49.9999992 magnetization augmentation part 2.0531063 magnetization Broyden mixing: rms(total) = 0.14002E-01 rms(broyden)= 0.13956E-01 rms(prec ) = 0.31556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 2.5373 2.5373 1.1785 1.1785 0.9845 0.7389 0.7389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2849.44124294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41205430 PAW double counting = 5781.21867740 -5719.81982680 entropy T*S EENTRO = 0.02524272 eigenvalues EBANDS = -563.90170563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32297437 eV energy without entropy = -90.34821709 energy(sigma->0) = -90.33138861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3383512E-02 (-0.3044870E-03) number of electron 49.9999992 magnetization augmentation part 2.0554545 magnetization Broyden mixing: rms(total) = 0.11104E-01 rms(broyden)= 0.11092E-01 rms(prec ) = 0.21079E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4367 2.8905 2.4472 1.4935 1.1308 1.1308 0.9419 0.7293 0.7293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2851.00534341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42895263 PAW double counting = 5765.59277921 -5704.17833740 entropy T*S EENTRO = 0.02475744 eigenvalues EBANDS = -562.37299293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32635788 eV energy without entropy = -90.35111532 energy(sigma->0) = -90.33461036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 695 total energy-change (2. order) :-0.3431785E-02 (-0.1705627E-03) number of electron 49.9999992 magnetization augmentation part 2.0539079 magnetization Broyden mixing: rms(total) = 0.47543E-02 rms(broyden)= 0.47476E-02 rms(prec ) = 0.11129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6149 4.3016 2.5024 2.1170 1.1330 1.1330 0.9975 0.9256 0.7121 0.7121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2852.70663302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46902504 PAW double counting = 5768.70188069 -5707.29005829 entropy T*S EENTRO = 0.02488402 eigenvalues EBANDS = -560.71271468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32978967 eV energy without entropy = -90.35467369 energy(sigma->0) = -90.33808434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2694246E-02 (-0.7156645E-04) number of electron 49.9999992 magnetization augmentation part 2.0530093 magnetization Broyden mixing: rms(total) = 0.47907E-02 rms(broyden)= 0.47881E-02 rms(prec ) = 0.80468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6296 4.5846 2.6056 2.3067 1.1508 1.1508 1.0593 1.0593 0.9367 0.7213 0.7213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2853.46815041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47055241 PAW double counting = 5766.40216537 -5704.98900578 entropy T*S EENTRO = 0.02478879 eigenvalues EBANDS = -559.95666086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33248391 eV energy without entropy = -90.35727270 energy(sigma->0) = -90.34074684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2044249E-02 (-0.4825504E-04) number of electron 49.9999992 magnetization augmentation part 2.0539747 magnetization Broyden mixing: rms(total) = 0.29850E-02 rms(broyden)= 0.29792E-02 rms(prec ) = 0.52197E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7425 5.8010 2.7916 2.2659 1.8362 1.0967 1.0967 0.9557 0.9557 0.9280 0.7197 0.7197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2853.60439903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46442362 PAW double counting = 5765.50300229 -5704.08881505 entropy T*S EENTRO = 0.02491773 eigenvalues EBANDS = -559.81748428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33452816 eV energy without entropy = -90.35944589 energy(sigma->0) = -90.34283407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.1338633E-02 (-0.2557124E-04) number of electron 49.9999992 magnetization augmentation part 2.0542614 magnetization Broyden mixing: rms(total) = 0.34050E-02 rms(broyden)= 0.34034E-02 rms(prec ) = 0.45704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7138 5.8989 3.0028 2.2707 2.0786 1.1296 1.1296 0.9631 0.9009 0.7160 0.7160 0.8799 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2853.54836219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45416443 PAW double counting = 5763.21754110 -5701.80306508 entropy T*S EENTRO = 0.02483351 eigenvalues EBANDS = -559.86480514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33586679 eV energy without entropy = -90.36070030 energy(sigma->0) = -90.34414463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.4947197E-03 (-0.8539881E-05) number of electron 49.9999992 magnetization augmentation part 2.0541544 magnetization Broyden mixing: rms(total) = 0.16306E-02 rms(broyden)= 0.16301E-02 rms(prec ) = 0.23189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7722 6.4361 3.1771 2.3856 1.7387 1.7387 1.0593 1.0593 1.1187 1.1187 0.7202 0.7202 0.8830 0.8830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2853.58806078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45475811 PAW double counting = 5765.52416047 -5704.10983674 entropy T*S EENTRO = 0.02484454 eigenvalues EBANDS = -559.82605368 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33636151 eV energy without entropy = -90.36120605 energy(sigma->0) = -90.34464303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.3083774E-03 (-0.1273683E-04) number of electron 49.9999992 magnetization augmentation part 2.0536645 magnetization Broyden mixing: rms(total) = 0.14778E-02 rms(broyden)= 0.14757E-02 rms(prec ) = 0.18974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7885 6.7964 3.5822 2.5739 2.1890 1.4359 0.9897 0.9897 1.0907 1.0907 0.7198 0.7198 0.9702 0.9702 0.9202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2853.61530993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45695153 PAW double counting = 5767.33505798 -5705.92114500 entropy T*S EENTRO = 0.02482182 eigenvalues EBANDS = -559.80087286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33666989 eV energy without entropy = -90.36149171 energy(sigma->0) = -90.34494383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9745923E-04 (-0.1098983E-05) number of electron 49.9999992 magnetization augmentation part 2.0536965 magnetization Broyden mixing: rms(total) = 0.10540E-02 rms(broyden)= 0.10540E-02 rms(prec ) = 0.13387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8212 7.2565 3.9551 2.5356 2.3378 1.1568 1.1568 1.4181 1.1572 1.1572 0.7205 0.7205 1.0098 1.0098 0.8632 0.8632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2853.60960567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45651592 PAW double counting = 5766.95968429 -5705.54558310 entropy T*S EENTRO = 0.02482375 eigenvalues EBANDS = -559.80642911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33676735 eV energy without entropy = -90.36159110 energy(sigma->0) = -90.34504193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 575 total energy-change (2. order) :-0.6646528E-04 (-0.2779308E-05) number of electron 49.9999992 magnetization augmentation part 2.0537712 magnetization Broyden mixing: rms(total) = 0.33012E-03 rms(broyden)= 0.32799E-03 rms(prec ) = 0.47505E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8813 7.5651 4.4101 2.6214 2.6214 2.0452 1.1535 1.1535 1.1022 1.1022 1.1765 1.0083 1.0083 0.7197 0.7197 0.8635 0.8308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2853.59699492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45580856 PAW double counting = 5766.07697030 -5704.66276956 entropy T*S EENTRO = 0.02481748 eigenvalues EBANDS = -559.81849225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33683381 eV energy without entropy = -90.36165129 energy(sigma->0) = -90.34510631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.4233681E-04 (-0.5113128E-06) number of electron 49.9999992 magnetization augmentation part 2.0537479 magnetization Broyden mixing: rms(total) = 0.18416E-03 rms(broyden)= 0.18410E-03 rms(prec ) = 0.24665E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8724 7.7440 4.6601 2.8053 2.4950 2.0480 1.1508 1.1508 1.4600 1.1058 1.1058 1.0197 1.0197 0.7201 0.7201 0.9063 0.9063 0.8125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2853.59727634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45615876 PAW double counting = 5765.99272993 -5704.57869032 entropy T*S EENTRO = 0.02482148 eigenvalues EBANDS = -559.81844623 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33687615 eV energy without entropy = -90.36169763 energy(sigma->0) = -90.34514998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.5240193E-05 (-0.1837895E-06) number of electron 49.9999992 magnetization augmentation part 2.0537479 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 880.54867538 -Hartree energ DENC = -2853.59355433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45592517 PAW double counting = 5765.78345444 -5704.36936457 entropy T*S EENTRO = 0.02482418 eigenvalues EBANDS = -559.82199286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33688139 eV energy without entropy = -90.36170557 energy(sigma->0) = -90.34515612 -------------------------------------------------------------------------------------------------------- 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 -79.6360 2 -79.5908 3 -79.6119 4 -79.5911 5 -93.0664 6 -93.0550 7 -92.9408 8 -92.6486 9 -39.5630 10 -39.5760 11 -39.6015 12 -39.5984 13 -39.5046 14 -39.4452 15 -39.6123 16 -39.5734 17 -39.6140 18 -43.9984 E-fermi : -5.6869 XC(G=0): -2.6722 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1997 2.00000 2 -23.9445 2.00000 3 -23.5948 2.00000 4 -23.2835 2.00000 5 -14.1203 2.00000 6 -13.4078 2.00000 7 -12.4832 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-.542E+01 0.309E+02 0.139E+02 0.151E-03 -.170E-02 0.858E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66815 2.61409 4.90862 -0.033765 -0.045271 0.017712 5.56817 5.04712 4.27045 0.049963 -0.005668 -0.020941 2.84331 3.48569 6.73302 0.001031 0.005740 -0.023281 2.39169 5.79981 5.53115 -0.026150 0.012288 0.039262 3.25724 2.30204 5.67965 0.018666 -0.068719 0.012058 5.98540 3.48097 4.47248 -0.130556 0.047151 0.006897 2.41248 5.04216 7.00264 0.013039 -0.055422 0.114538 5.80598 6.65263 4.01206 0.036490 -0.027765 -0.080085 3.43677 1.05789 6.48214 -0.011123 0.040805 -0.056160 2.18125 2.14630 4.65813 0.050645 0.001460 0.007866 6.48181 2.91460 3.19082 0.024233 0.008157 -0.017301 7.00300 3.39457 5.55235 0.066374 -0.033035 0.040077 1.06444 5.08200 7.64012 -0.015412 -0.005268 -0.017543 3.43006 5.62779 7.92017 0.010651 0.044331 -0.029318 4.56301 7.38082 4.36990 -0.041960 0.058155 0.019246 6.13031 6.89059 2.57399 -0.009916 -0.008309 -0.009175 6.94210 7.15305 4.83980 0.019835 -0.007099 0.049992 1.93570 6.65305 5.47309 -0.022044 0.038468 -0.053844 ----------------------------------------------------------------------------------- total drift: 0.034269 -0.003305 -0.005379 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3368813917 eV energy without entropy= -90.3617055691 energy(sigma->0) = -90.34515612 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.985 0.004 4.221 2 1.231 2.984 0.004 4.219 3 1.234 2.982 0.005 4.220 4 1.245 2.947 0.011 4.203 5 0.669 0.954 0.311 1.934 6 0.669 0.959 0.315 1.943 7 0.674 0.962 0.303 1.939 8 0.686 0.980 0.206 1.872 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.77 1.16 26.08 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 162.056 User time (sec): 161.188 System time (sec): 0.868 Elapsed time (sec): 162.210 Maximum memory used (kb): 895544. Average memory used (kb): N/A Minor page faults: 170802 Major page faults: 0 Voluntary context switches: 4353