vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 06:26:03 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.474 0.247 0.491- 5 1.64 6 1.64 2 0.564 0.501 0.503- 6 1.65 8 1.65 3 0.277 0.364 0.637- 5 1.64 7 1.64 4 0.182 0.600 0.527- 18 0.97 7 1.66 5 0.327 0.228 0.561- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.604 0.345 0.469- 12 1.48 11 1.48 1 1.64 2 1.65 7 0.242 0.523 0.662- 14 1.49 13 1.50 3 1.64 4 1.66 8 0.567 0.656 0.445- 17 1.48 16 1.50 15 1.51 2 1.65 9 0.338 0.119 0.661- 5 1.48 10 0.227 0.188 0.458- 5 1.49 11 0.646 0.337 0.327- 6 1.48 12 0.711 0.302 0.562- 6 1.48 13 0.135 0.523 0.768- 7 1.50 14 0.366 0.596 0.697- 7 1.49 15 0.486 0.737 0.543- 8 1.51 16 0.503 0.661 0.310- 8 1.50 17 0.707 0.706 0.436- 8 1.48 18 0.254 0.640 0.476- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.473913200 0.247234360 0.490762650 0.564047650 0.501144910 0.502897810 0.277075880 0.364332660 0.636593440 0.181797720 0.599895680 0.527367340 0.327362460 0.228177550 0.560856960 0.603946960 0.344729230 0.468821820 0.241605870 0.522675550 0.662129710 0.567368220 0.655891760 0.445271510 0.337961820 0.119301960 0.660528990 0.227244420 0.187850800 0.457880950 0.645504230 0.336772890 0.326543100 0.711164690 0.302319260 0.561740890 0.134801360 0.523134020 0.767751800 0.366132330 0.595583130 0.697378100 0.486402300 0.736501580 0.543416430 0.503386960 0.660869590 0.309899620 0.706596900 0.706333440 0.435657640 0.253773030 0.639769650 0.475559410 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) 0.47391320 0.24723436 0.49076265 0.56404765 0.50114491 0.50289781 0.27707588 0.36433266 0.63659344 0.18179772 0.59989568 0.52736734 0.32736246 0.22817755 0.56085696 0.60394696 0.34472923 0.46882182 0.24160587 0.52267555 0.66212971 0.56736822 0.65589176 0.44527151 0.33796182 0.11930196 0.66052899 0.22724442 0.18785080 0.45788095 0.64550423 0.33677289 0.32654310 0.71116469 0.30231926 0.56174089 0.13480136 0.52313402 0.76775180 0.36613233 0.59558313 0.69737810 0.48640230 0.73650158 0.54341643 0.50338696 0.66086959 0.30989962 0.70659690 0.70633344 0.43565764 0.25377303 0.63976965 0.47555941 position of ions in cartesian coordinates (Angst): 4.73913200 2.47234360 4.90762650 5.64047650 5.01144910 5.02897810 2.77075880 3.64332660 6.36593440 1.81797720 5.99895680 5.27367340 3.27362460 2.28177550 5.60856960 6.03946960 3.44729230 4.68821820 2.41605870 5.22675550 6.62129710 5.67368220 6.55891760 4.45271510 3.37961820 1.19301960 6.60528990 2.27244420 1.87850800 4.57880950 6.45504230 3.36772890 3.26543100 7.11164690 3.02319260 5.61740890 1.34801360 5.23134020 7.67751800 3.66132330 5.95583130 6.97378100 4.86402300 7.36501580 5.43416430 5.03386960 6.60869590 3.09899620 7.06596900 7.06333440 4.35657640 2.53773030 6.39769650 4.75559410 -------------------------------------------------------------------------------------------------------- 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 1343 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) : 0.3680746E+03 (-0.1430211E+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 = 930.10120455 -Hartree energ DENC = -2724.90173938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93974245 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00455875 eigenvalues EBANDS = -269.78485154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.07461533 eV energy without entropy = 368.07917408 energy(sigma->0) = 368.07613491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.3646946E+03 (-0.3515066E+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 = 930.10120455 -Hartree energ DENC = -2724.90173938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93974245 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00812050 eigenvalues EBANDS = -634.49216745 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.37997867 eV energy without entropy = 3.37185817 energy(sigma->0) = 3.37727184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9897278E+02 (-0.9864073E+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 = 930.10120455 -Hartree energ DENC = -2724.90173938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93974245 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01815143 eigenvalues EBANDS = -733.47497873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59280168 eV energy without entropy = -95.61095311 energy(sigma->0) = -95.59885216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4440268E+01 (-0.4431063E+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 = 930.10120455 -Hartree energ DENC = -2724.90173938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93974245 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02468078 eigenvalues EBANDS = -737.92177617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.03306977 eV energy without entropy = -100.05775055 energy(sigma->0) = -100.04129670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8769585E-01 (-0.8765575E-01) number of electron 49.9999957 magnetization augmentation part 2.6653537 magnetization Broyden mixing: rms(total) = 0.22152E+01 rms(broyden)= 0.22142E+01 rms(prec ) = 0.27239E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2724.90173938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93974245 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02438913 eigenvalues EBANDS = -738.00918038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.12076562 eV energy without entropy = -100.14515476 energy(sigma->0) = -100.12889533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8546473E+01 (-0.3085349E+01) number of electron 49.9999962 magnetization augmentation part 2.0998670 magnetization Broyden mixing: rms(total) = 0.11641E+01 rms(broyden)= 0.11637E+01 rms(prec ) = 0.12978E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1656 1.1656 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2827.11106035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66739753 PAW double counting = 3098.13650879 -3036.53382130 entropy T*S EENTRO = 0.02565908 eigenvalues EBANDS = -632.49533189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.57429239 eV energy without entropy = -91.59995147 energy(sigma->0) = -91.58284542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8180485E+00 (-0.1727366E+00) number of electron 49.9999963 magnetization augmentation part 2.0182159 magnetization Broyden mixing: rms(total) = 0.48161E+00 rms(broyden)= 0.48155E+00 rms(prec ) = 0.58698E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2680 1.1276 1.4084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2852.74893061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72072583 PAW double counting = 4696.79680910 -4635.28726481 entropy T*S EENTRO = 0.02158036 eigenvalues EBANDS = -607.99551950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75624387 eV energy without entropy = -90.77782423 energy(sigma->0) = -90.76343733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3754589E+00 (-0.5429198E-01) number of electron 49.9999963 magnetization augmentation part 2.0404324 magnetization Broyden mixing: rms(total) = 0.16380E+00 rms(broyden)= 0.16379E+00 rms(prec ) = 0.22431E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.2045 1.0985 1.0985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2868.12758235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97480671 PAW double counting = 5424.94355733 -5363.44484249 entropy T*S EENTRO = 0.01739730 eigenvalues EBANDS = -593.48047722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38078497 eV energy without entropy = -90.39818227 energy(sigma->0) = -90.38658407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8296616E-01 (-0.1312096E-01) number of electron 49.9999963 magnetization augmentation part 2.0433479 magnetization Broyden mixing: rms(total) = 0.43282E-01 rms(broyden)= 0.43259E-01 rms(prec ) = 0.85708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5247 2.3700 1.1050 1.1050 1.5188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2883.92194321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98150307 PAW double counting = 5732.07103047 -5670.63266178 entropy T*S EENTRO = 0.01652100 eigenvalues EBANDS = -578.54862411 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29781881 eV energy without entropy = -90.31433981 energy(sigma->0) = -90.30332581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6561052E-02 (-0.4479847E-02) number of electron 49.9999963 magnetization augmentation part 2.0324498 magnetization Broyden mixing: rms(total) = 0.31504E-01 rms(broyden)= 0.31488E-01 rms(prec ) = 0.54539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5590 2.2927 2.2927 0.9362 1.1368 1.1368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2892.65910232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34238335 PAW double counting = 5765.81896860 -5704.39503522 entropy T*S EENTRO = 0.01697413 eigenvalues EBANDS = -570.15180204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29125776 eV energy without entropy = -90.30823189 energy(sigma->0) = -90.29691580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3285835E-02 (-0.7291074E-03) number of electron 49.9999963 magnetization augmentation part 2.0355204 magnetization Broyden mixing: rms(total) = 0.12824E-01 rms(broyden)= 0.12821E-01 rms(prec ) = 0.32558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5524 2.6507 1.9912 1.0135 1.1933 1.2327 1.2327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2893.63408215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28694664 PAW double counting = 5712.18755486 -5650.72872976 entropy T*S EENTRO = 0.01731795 eigenvalues EBANDS = -569.15990688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29454360 eV energy without entropy = -90.31186155 energy(sigma->0) = -90.30031625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.2615364E-02 (-0.6293830E-03) number of electron 49.9999963 magnetization augmentation part 2.0390183 magnetization Broyden mixing: rms(total) = 0.12346E-01 rms(broyden)= 0.12337E-01 rms(prec ) = 0.23695E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5195 2.6998 2.5319 0.9535 1.1228 1.1228 1.1027 1.1027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2896.22763211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36641069 PAW double counting = 5713.09325611 -5651.62463362 entropy T*S EENTRO = 0.01750501 eigenvalues EBANDS = -566.65842079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29715896 eV energy without entropy = -90.31466397 energy(sigma->0) = -90.30299396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.2630070E-02 (-0.1659523E-03) number of electron 49.9999963 magnetization augmentation part 2.0374332 magnetization Broyden mixing: rms(total) = 0.76357E-02 rms(broyden)= 0.76336E-02 rms(prec ) = 0.15258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6685 3.4673 2.5815 2.0181 0.9268 1.0771 1.0771 1.1001 1.1001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2897.35499532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36217298 PAW double counting = 5695.13205239 -5633.66049296 entropy T*S EENTRO = 0.01808698 eigenvalues EBANDS = -565.53296885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29978903 eV energy without entropy = -90.31787601 energy(sigma->0) = -90.30581802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3351743E-02 (-0.1319802E-03) number of electron 49.9999963 magnetization augmentation part 2.0363755 magnetization Broyden mixing: rms(total) = 0.56876E-02 rms(broyden)= 0.56844E-02 rms(prec ) = 0.92259E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7047 4.3369 2.4524 2.4524 1.0135 1.0135 1.1310 1.1310 0.9900 0.8215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2898.91691280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39586025 PAW double counting = 5703.70240444 -5642.23059886 entropy T*S EENTRO = 0.01886168 eigenvalues EBANDS = -564.00911123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30314077 eV energy without entropy = -90.32200245 energy(sigma->0) = -90.30942800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.2014021E-02 (-0.3557311E-04) number of electron 49.9999963 magnetization augmentation part 2.0356734 magnetization Broyden mixing: rms(total) = 0.37194E-02 rms(broyden)= 0.37176E-02 rms(prec ) = 0.62365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8216 5.4765 2.7297 2.2988 1.6007 1.0803 1.0803 1.0776 1.0776 0.8971 0.8971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2899.36304636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40598618 PAW double counting = 5707.23472468 -5645.76495750 entropy T*S EENTRO = 0.01933890 eigenvalues EBANDS = -563.57355646 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30515479 eV energy without entropy = -90.32449370 energy(sigma->0) = -90.31160109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1985130E-02 (-0.6897810E-04) number of electron 49.9999963 magnetization augmentation part 2.0372973 magnetization Broyden mixing: rms(total) = 0.36312E-02 rms(broyden)= 0.36266E-02 rms(prec ) = 0.53031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8523 5.9852 3.0355 2.4747 1.7777 1.0014 1.0014 1.1338 1.1338 1.0733 0.9474 0.8114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2899.28261037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38754944 PAW double counting = 5701.95251818 -5640.47897710 entropy T*S EENTRO = 0.02006224 eigenvalues EBANDS = -563.64203807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30713992 eV energy without entropy = -90.32720217 energy(sigma->0) = -90.31382734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.5912445E-03 (-0.1752531E-04) number of electron 49.9999963 magnetization augmentation part 2.0372934 magnetization Broyden mixing: rms(total) = 0.26865E-02 rms(broyden)= 0.26843E-02 rms(prec ) = 0.40022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7399 6.1054 2.9896 2.4503 1.8247 0.9764 0.9764 1.1207 1.1207 0.9942 0.9738 0.8608 0.4860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2899.35409726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38825062 PAW double counting = 5704.33125360 -5642.85815299 entropy T*S EENTRO = 0.02069077 eigenvalues EBANDS = -563.57203166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30773117 eV energy without entropy = -90.32842194 energy(sigma->0) = -90.31462809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.7532984E-04 (-0.4864664E-05) number of electron 49.9999963 magnetization augmentation part 2.0370007 magnetization Broyden mixing: rms(total) = 0.18425E-02 rms(broyden)= 0.18419E-02 rms(prec ) = 0.31990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6937 6.1163 3.0323 2.4848 1.8692 1.0158 1.0158 1.1129 1.1129 1.0181 0.9772 0.9086 0.6769 0.6769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2899.36554503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38894948 PAW double counting = 5704.99573483 -5643.52299993 entropy T*S EENTRO = 0.02083768 eigenvalues EBANDS = -563.56113927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30780650 eV energy without entropy = -90.32864417 energy(sigma->0) = -90.31475239 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.1355568E-03 (-0.1306296E-05) number of electron 49.9999963 magnetization augmentation part 2.0368680 magnetization Broyden mixing: rms(total) = 0.13792E-02 rms(broyden)= 0.13783E-02 rms(prec ) = 0.28815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6884 6.3066 3.1339 2.4942 1.8786 0.9415 0.9415 1.0446 1.0446 1.1310 1.1310 1.1436 0.9667 0.8595 0.6197 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2899.37939464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38949102 PAW double counting = 5705.71408793 -5644.24167068 entropy T*S EENTRO = 0.02115920 eigenvalues EBANDS = -563.54797063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30794205 eV energy without entropy = -90.32910125 energy(sigma->0) = -90.31499512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) :-0.8768396E-04 (-0.1672482E-05) number of electron 49.9999963 magnetization augmentation part 2.0367741 magnetization Broyden mixing: rms(total) = 0.13128E-02 rms(broyden)= 0.13113E-02 rms(prec ) = 0.28864E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6837 6.3973 3.1635 2.5186 1.2350 1.8736 1.1005 1.1005 0.9130 0.9130 1.1332 1.1332 1.1746 0.9811 0.8089 0.8089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2899.37250096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38886050 PAW double counting = 5705.75867218 -5644.28618678 entropy T*S EENTRO = 0.02153712 eigenvalues EBANDS = -563.55476756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30802974 eV energy without entropy = -90.32956686 energy(sigma->0) = -90.31520878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) : 0.1710260E-04 (-0.5041572E-06) number of electron 49.9999963 magnetization augmentation part 2.0367222 magnetization Broyden mixing: rms(total) = 0.12609E-02 rms(broyden)= 0.12606E-02 rms(prec ) = 0.27189E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0008 6.8670 5.7609 3.6418 2.5920 2.0314 1.5506 1.1460 1.1460 1.1062 1.1062 0.9259 0.9259 0.9569 0.7850 0.7850 0.6862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2899.39186651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38993127 PAW double counting = 5706.12843604 -5644.65628091 entropy T*S EENTRO = 0.02124981 eigenvalues EBANDS = -563.53583809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30801264 eV energy without entropy = -90.32926245 energy(sigma->0) = -90.31509591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 949 total energy-change (2. order) :-0.8632963E-04 (-0.3121206E-04) number of electron 49.9999963 magnetization augmentation part 2.0363170 magnetization Broyden mixing: rms(total) = 0.29295E-02 rms(broyden)= 0.29141E-02 rms(prec ) = 0.38721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0062 7.3763 6.8922 3.5946 2.5773 2.1084 1.5330 1.1346 1.1346 1.0903 1.0903 0.9212 0.9212 0.9466 0.8182 0.8182 0.5741 0.5741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2899.44827811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39296531 PAW double counting = 5706.75916669 -5645.28845586 entropy T*S EENTRO = 0.01895950 eigenvalues EBANDS = -563.47881225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30809897 eV energy without entropy = -90.32705847 energy(sigma->0) = -90.31441880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.3722496E-04 (-0.2512609E-04) number of electron 49.9999963 magnetization augmentation part 2.0364320 magnetization Broyden mixing: rms(total) = 0.35134E-02 rms(broyden)= 0.35108E-02 rms(prec ) = 0.45906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0657 9.8623 6.9673 3.6268 2.5896 2.1751 1.5635 1.0719 1.0719 1.1220 1.1220 0.9047 0.9047 0.9357 0.8358 0.8358 0.5619 0.5156 0.5156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2899.40186171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39080131 PAW double counting = 5706.01145354 -5644.53997901 entropy T*S EENTRO = 0.01836907 eigenvalues EBANDS = -563.52327514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30813619 eV energy without entropy = -90.32650526 energy(sigma->0) = -90.31425921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1673977E-04 (-0.2902110E-05) number of electron 49.9999963 magnetization augmentation part 2.0364981 magnetization Broyden mixing: rms(total) = 0.30398E-02 rms(broyden)= 0.30371E-02 rms(prec ) = 0.40331E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9917 10.3673 6.9700 3.6368 2.5935 2.1748 1.5734 1.0697 1.0697 1.1212 1.1212 0.8959 0.8959 0.9366 0.8322 0.8322 0.5392 0.4651 0.4651 0.2834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2899.38715134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39050693 PAW double counting = 5706.03957344 -5644.56797385 entropy T*S EENTRO = 0.01753670 eigenvalues EBANDS = -563.53700057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30815293 eV energy without entropy = -90.32568963 energy(sigma->0) = -90.31399850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1968192E-04 (-0.5553278E-05) number of electron 49.9999963 magnetization augmentation part 2.0364753 magnetization Broyden mixing: rms(total) = 0.35312E-02 rms(broyden)= 0.35305E-02 rms(prec ) = 0.46110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9070 9.6795 6.9741 3.6491 2.6024 2.1661 1.5824 1.0648 1.0648 1.1198 1.1198 0.9068 0.9068 0.9361 0.8352 0.8352 0.5764 0.5764 0.5337 0.5337 0.4759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2899.38551515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39075424 PAW double counting = 5706.16317514 -5644.69165954 entropy T*S EENTRO = 0.01712383 eigenvalues EBANDS = -563.53840688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30817261 eV energy without entropy = -90.32529644 energy(sigma->0) = -90.31388055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.4416183E-05 (-0.2414092E-05) number of electron 49.9999963 magnetization augmentation part 2.0364753 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 930.10120455 -Hartree energ DENC = -2899.36559606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38962526 PAW double counting = 5706.17045526 -5644.69841183 entropy T*S EENTRO = 0.01765040 eigenvalues EBANDS = -563.55825580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30817703 eV energy without entropy = -90.32582742 energy(sigma->0) = -90.31406049 -------------------------------------------------------------------------------------------------------- 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 -79.7670 2 -79.7598 3 -79.5944 4 -79.5410 5 -93.0669 6 -93.2004 7 -92.9049 8 -92.9393 9 -39.5696 10 -39.5519 11 -39.7664 12 -39.7627 13 -39.4981 14 -39.5022 15 -39.8733 16 -39.8990 17 -39.9527 18 -43.8718 E-fermi : -5.7376 XC(G=0): -2.6159 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2156 2.00000 2 -24.0120 2.00000 3 -23.6717 2.00000 4 -23.3502 2.00000 5 -14.0988 2.00000 6 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 609.57212 1019.64068 -699.11362 -47.35595 -89.95435 -419.94337 Hartree 1278.06435 1446.09223 175.10203 -43.11016 -49.26628 -283.35359 E(xc) -204.09961 -203.48102 -204.43337 0.01947 -0.09779 -0.37750 Local -2465.72576 -3021.85936 -67.85648 94.41517 132.06438 686.13656 n-local 17.11422 16.13121 16.75694 0.98086 -1.37714 -0.35967 augment 7.13992 6.68792 7.76657 -0.37550 0.55674 0.85935 Kinetic 747.59587 725.86982 761.40139 -4.43674 7.66686 17.24854 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8058308 -3.3854582 -2.8434939 0.1371644 -0.4075795 0.2103177 in kB -4.4954385 -5.4241044 -4.5557814 0.2197617 -0.6530146 0.3369663 external PRESSURE = -4.8251081 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.377E+02 0.153E+02 -.111E+02 0.371E-01 -.110E+00 -.586E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73913 2.47234 4.90763 0.183085 0.138080 -0.155583 5.64048 5.01145 5.02898 0.096340 -0.136844 -0.064264 2.77076 3.64333 6.36593 0.031170 -0.108959 -0.085311 1.81798 5.99896 5.27367 0.063284 -0.184468 0.127148 3.27362 2.28178 5.60857 -0.408890 -0.016973 0.132130 6.03947 3.44729 4.68822 -0.118710 0.181156 0.011804 2.41606 5.22676 6.62130 -0.229543 -0.032220 0.138357 5.67368 6.55892 4.45272 -0.238053 -0.034719 0.176915 3.37962 1.19302 6.60529 0.070116 -0.047357 0.180362 2.27244 1.87851 4.57881 0.088180 0.128877 -0.082319 6.45504 3.36773 3.26543 0.037691 -0.082975 -0.086169 7.11165 3.02319 5.61741 0.084243 -0.034783 0.052011 1.34801 5.23134 7.67752 0.209019 0.105370 -0.260392 3.66132 5.95583 6.97378 0.011934 -0.086805 0.260102 4.86402 7.36502 5.43416 0.167379 -0.003878 -0.254216 5.03387 6.60870 3.09900 0.000718 0.030816 0.039604 7.06597 7.06333 4.35658 0.089476 0.073307 0.016431 2.53773 6.39770 4.75559 -0.137438 0.112376 -0.146611 ----------------------------------------------------------------------------------- total drift: -0.001736 0.018456 0.016649 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3081770286 eV energy without entropy= -90.3258274242 energy(sigma->0) = -90.31406049 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.978 0.005 4.218 2 1.235 2.968 0.005 4.208 3 1.232 2.983 0.004 4.220 4 1.250 2.933 0.011 4.194 5 0.670 0.960 0.314 1.943 6 0.672 0.958 0.306 1.936 7 0.674 0.956 0.296 1.926 8 0.688 0.977 0.201 1.866 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.150 0.001 0.000 0.151 14 0.153 0.001 0.000 0.154 15 0.149 0.001 0.000 0.150 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.72 1.14 26.04 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): 163.171 User time (sec): 162.275 System time (sec): 0.896 Elapsed time (sec): 163.376 Maximum memory used (kb): 895544. Average memory used (kb): N/A Minor page faults: 168988 Major page faults: 0 Voluntary context switches: 2396