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 03:43:02 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 0.460 0.258 0.493- 5 1.63 6 1.64 2 0.526 0.491 0.376- 6 1.64 8 1.65 3 0.310 0.349 0.698- 5 1.63 7 1.65 4 0.325 0.605 0.611- 18 0.98 7 1.65 5 0.325 0.235 0.583- 10 1.49 9 1.49 3 1.63 1 1.63 6 0.582 0.348 0.433- 11 1.48 12 1.48 1 1.64 2 1.64 7 0.264 0.505 0.728- 14 1.49 13 1.49 4 1.65 3 1.65 8 0.556 0.653 0.367- 15 1.51 17 1.51 16 1.51 2 1.65 9 0.337 0.102 0.649- 5 1.49 10 0.208 0.240 0.492- 5 1.49 11 0.641 0.274 0.319- 6 1.48 12 0.683 0.374 0.538- 6 1.48 13 0.115 0.518 0.725- 7 1.49 14 0.322 0.540 0.860- 7 1.49 15 0.425 0.720 0.330- 8 1.51 16 0.659 0.681 0.261- 8 1.51 17 0.609 0.710 0.497- 8 1.51 18 0.263 0.670 0.571- 4 0.98 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) 0.459616240 0.257626390 0.492851040 0.525580750 0.490896790 0.375684170 0.310402950 0.349379680 0.698334640 0.324806570 0.604974250 0.611365860 0.325222300 0.234822020 0.583084520 0.582055500 0.347759750 0.432616690 0.263576050 0.505261990 0.727728150 0.555611700 0.653326410 0.367472080 0.337122120 0.102031250 0.648782230 0.208136450 0.239764470 0.491701790 0.641474660 0.273902960 0.319336080 0.683071130 0.374184210 0.537963950 0.114830900 0.518000830 0.725086710 0.322228250 0.540423700 0.859712140 0.425469200 0.719914200 0.330403620 0.659018390 0.680586260 0.260520500 0.608731560 0.710143510 0.497146020 0.263131480 0.669519370 0.571267610 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) 0.45961624 0.25762639 0.49285104 0.52558075 0.49089679 0.37568417 0.31040295 0.34937968 0.69833464 0.32480657 0.60497425 0.61136586 0.32522230 0.23482202 0.58308452 0.58205550 0.34775975 0.43261669 0.26357605 0.50526199 0.72772815 0.55561170 0.65332641 0.36747208 0.33712212 0.10203125 0.64878223 0.20813645 0.23976447 0.49170179 0.64147466 0.27390296 0.31933608 0.68307113 0.37418421 0.53796395 0.11483090 0.51800083 0.72508671 0.32222825 0.54042370 0.85971214 0.42546920 0.71991420 0.33040362 0.65901839 0.68058626 0.26052050 0.60873156 0.71014351 0.49714602 0.26313148 0.66951937 0.57126761 position of ions in cartesian coordinates (Angst): 4.59616240 2.57626390 4.92851040 5.25580750 4.90896790 3.75684170 3.10402950 3.49379680 6.98334640 3.24806570 6.04974250 6.11365860 3.25222300 2.34822020 5.83084520 5.82055500 3.47759750 4.32616690 2.63576050 5.05261990 7.27728150 5.55611700 6.53326410 3.67472080 3.37122120 1.02031250 6.48782230 2.08136450 2.39764470 4.91701790 6.41474660 2.73902960 3.19336080 6.83071130 3.74184210 5.37963950 1.14830900 5.18000830 7.25086710 3.22228250 5.40423700 8.59712140 4.25469200 7.19914200 3.30403620 6.59018390 6.80586260 2.60520500 6.08731560 7.10143510 4.97146020 2.63131480 6.69519370 5.71267610 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4062 (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 : 632 total energy-change (2. order) : 0.3647133E+03 (-0.1431888E+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 = 899.76605690 -Hartree energ DENC = -2694.69808896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81679590 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00666560 eigenvalues EBANDS = -272.88962632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.71328990 eV energy without entropy = 364.71995551 energy(sigma->0) = 364.71551177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3642715E+03 (-0.3539217E+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 = 899.76605690 -Hartree energ DENC = -2694.69808896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81679590 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00334806 eigenvalues EBANDS = -637.17116452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.44176538 eV energy without entropy = 0.43841731 energy(sigma->0) = 0.44064935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9651618E+02 (-0.9621341E+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 = 899.76605690 -Hartree energ DENC = -2694.69808896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81679590 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02905985 eigenvalues EBANDS = -733.71305700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.07441531 eV energy without entropy = -96.10347517 energy(sigma->0) = -96.08410193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4111136E+01 (-0.4101566E+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 = 899.76605690 -Hartree energ DENC = -2694.69808896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81679590 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03647592 eigenvalues EBANDS = -737.83160874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18555099 eV energy without entropy = -100.22202691 energy(sigma->0) = -100.19770963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8019019E-01 (-0.8015689E-01) number of electron 50.0000075 magnetization augmentation part 2.6695659 magnetization Broyden mixing: rms(total) = 0.22204E+01 rms(broyden)= 0.22194E+01 rms(prec ) = 0.27309E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2694.69808896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81679590 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03608168 eigenvalues EBANDS = -737.91140468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26574117 eV energy without entropy = -100.30182285 energy(sigma->0) = -100.27776840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8585311E+01 (-0.3071366E+01) number of electron 50.0000067 magnetization augmentation part 2.1088619 magnetization Broyden mixing: rms(total) = 0.11652E+01 rms(broyden)= 0.11649E+01 rms(prec ) = 0.13006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1710 1.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2797.88710596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.53705127 PAW double counting = 3104.79830596 -3043.20583160 entropy T*S EENTRO = 0.03090766 eigenvalues EBANDS = -631.35496558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68043017 eV energy without entropy = -91.71133782 energy(sigma->0) = -91.69073272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8361422E+00 (-0.1811729E+00) number of electron 50.0000067 magnetization augmentation part 2.0227730 magnetization Broyden mixing: rms(total) = 0.48223E+00 rms(broyden)= 0.48216E+00 rms(prec ) = 0.59103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2666 1.1336 1.3996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2824.73268420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.63842799 PAW double counting = 4726.71794399 -4665.23573119 entropy T*S EENTRO = 0.02977449 eigenvalues EBANDS = -605.66322712 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84428793 eV energy without entropy = -90.87406242 energy(sigma->0) = -90.85421276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3963696E+00 (-0.5417918E-01) number of electron 50.0000066 magnetization augmentation part 2.0442620 magnetization Broyden mixing: rms(total) = 0.16690E+00 rms(broyden)= 0.16689E+00 rms(prec ) = 0.23223E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4657 2.1884 1.1044 1.1044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2840.37754953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89096079 PAW double counting = 5448.30020657 -5386.82273714 entropy T*S EENTRO = 0.02718796 eigenvalues EBANDS = -590.86719504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44791829 eV energy without entropy = -90.47510626 energy(sigma->0) = -90.45698095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9593077E-01 (-0.1360956E-01) number of electron 50.0000066 magnetization augmentation part 2.0485645 magnetization Broyden mixing: rms(total) = 0.43261E-01 rms(broyden)= 0.43236E-01 rms(prec ) = 0.90498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4917 2.3619 1.1188 1.1188 1.3674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2856.53673713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90912292 PAW double counting = 5746.35443365 -5684.93023696 entropy T*S EENTRO = 0.02528623 eigenvalues EBANDS = -575.57506433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35198753 eV energy without entropy = -90.37727376 energy(sigma->0) = -90.36041627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.7656024E-02 (-0.4563780E-02) number of electron 50.0000066 magnetization augmentation part 2.0377826 magnetization Broyden mixing: rms(total) = 0.33751E-01 rms(broyden)= 0.33738E-01 rms(prec ) = 0.60393E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6017 2.3246 2.3246 0.9698 1.1947 1.1947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2864.90709630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25926407 PAW double counting = 5779.80736875 -5718.39837178 entropy T*S EENTRO = 0.02460489 eigenvalues EBANDS = -567.53130923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34433150 eV energy without entropy = -90.36893640 energy(sigma->0) = -90.35253313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.6051372E-02 (-0.1907262E-02) number of electron 50.0000066 magnetization augmentation part 2.0466278 magnetization Broyden mixing: rms(total) = 0.22075E-01 rms(broyden)= 0.22060E-01 rms(prec ) = 0.39262E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5149 2.4513 2.4513 1.1534 1.1534 0.9401 0.9401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2866.54484763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18642949 PAW double counting = 5705.05391567 -5643.59300676 entropy T*S EENTRO = 0.02512168 eigenvalues EBANDS = -565.87920342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35038287 eV energy without entropy = -90.37550456 energy(sigma->0) = -90.35875677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1519957E-03 (-0.4808931E-03) number of electron 50.0000066 magnetization augmentation part 2.0443126 magnetization Broyden mixing: rms(total) = 0.15708E-01 rms(broyden)= 0.15707E-01 rms(prec ) = 0.27767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5299 2.6838 2.6838 1.1829 1.1829 0.9427 1.0166 1.0166 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2869.14686284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29419702 PAW double counting = 5724.30912913 -5662.85419845 entropy T*S EENTRO = 0.02454310 eigenvalues EBANDS = -563.37855093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35053487 eV energy without entropy = -90.37507797 energy(sigma->0) = -90.35871590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3871380E-02 (-0.7075549E-03) number of electron 50.0000066 magnetization augmentation part 2.0404898 magnetization Broyden mixing: rms(total) = 0.10713E-01 rms(broyden)= 0.10698E-01 rms(prec ) = 0.18472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5446 3.0603 2.0956 2.0956 1.1660 1.1660 0.9545 0.9094 0.9094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2870.69435001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31943706 PAW double counting = 5721.48079160 -5660.02162795 entropy T*S EENTRO = 0.02336663 eigenvalues EBANDS = -561.86323167 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35440625 eV energy without entropy = -90.37777288 energy(sigma->0) = -90.36219513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2906940E-02 (-0.1062115E-03) number of electron 50.0000066 magnetization augmentation part 2.0406615 magnetization Broyden mixing: rms(total) = 0.80263E-02 rms(broyden)= 0.80255E-02 rms(prec ) = 0.12719E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7364 4.5424 2.5133 2.3356 1.1868 1.1868 1.0392 0.9379 0.9429 0.9429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2871.78617719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34701179 PAW double counting = 5727.22840286 -5665.76608781 entropy T*S EENTRO = 0.02291484 eigenvalues EBANDS = -560.80458579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35731319 eV energy without entropy = -90.38022803 energy(sigma->0) = -90.36495147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.2687643E-02 (-0.9208343E-04) number of electron 50.0000066 magnetization augmentation part 2.0407420 magnetization Broyden mixing: rms(total) = 0.30678E-02 rms(broyden)= 0.30639E-02 rms(prec ) = 0.57616E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7435 5.1542 2.6693 2.1804 0.9636 0.9636 1.3541 1.1425 1.1425 0.9321 0.9321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2872.40056365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34732225 PAW double counting = 5719.90641786 -5658.44370607 entropy T*S EENTRO = 0.02238729 eigenvalues EBANDS = -560.19306661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36000083 eV energy without entropy = -90.38238813 energy(sigma->0) = -90.36746326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1750704E-02 (-0.4051572E-04) number of electron 50.0000066 magnetization augmentation part 2.0415673 magnetization Broyden mixing: rms(total) = 0.32030E-02 rms(broyden)= 0.32006E-02 rms(prec ) = 0.49604E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7747 5.6684 2.8062 2.2870 1.5265 0.9613 0.9613 1.1740 1.1740 0.9999 0.9815 0.9815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2872.30896675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33343902 PAW double counting = 5715.62346739 -5654.15915030 entropy T*S EENTRO = 0.02210072 eigenvalues EBANDS = -560.27384972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36175154 eV energy without entropy = -90.38385226 energy(sigma->0) = -90.36911845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 695 total energy-change (2. order) :-0.1036353E-02 (-0.1138785E-04) number of electron 50.0000066 magnetization augmentation part 2.0419109 magnetization Broyden mixing: rms(total) = 0.25442E-02 rms(broyden)= 0.25432E-02 rms(prec ) = 0.37226E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8447 6.3554 3.0610 2.2623 2.2623 0.9887 0.9887 1.1772 1.1772 1.0771 0.9136 0.9363 0.9363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2872.32376412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33068983 PAW double counting = 5717.24585334 -5655.78140758 entropy T*S EENTRO = 0.02171571 eigenvalues EBANDS = -560.25708316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36278789 eV energy without entropy = -90.38450360 energy(sigma->0) = -90.37002646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4173205E-03 (-0.1116692E-04) number of electron 50.0000066 magnetization augmentation part 2.0416293 magnetization Broyden mixing: rms(total) = 0.13846E-02 rms(broyden)= 0.13828E-02 rms(prec ) = 0.22732E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8769 6.7269 3.4154 2.3253 2.3253 1.1354 1.1354 0.9788 0.9788 1.2009 1.2009 1.1464 0.9152 0.9152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2872.33549710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32995525 PAW double counting = 5718.78033968 -5657.31645813 entropy T*S EENTRO = 0.02135237 eigenvalues EBANDS = -560.24410537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36320521 eV energy without entropy = -90.38455758 energy(sigma->0) = -90.37032267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1790708E-03 (-0.5378418E-05) number of electron 50.0000066 magnetization augmentation part 2.0413726 magnetization Broyden mixing: rms(total) = 0.82935E-03 rms(broyden)= 0.82779E-03 rms(prec ) = 0.16359E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8844 7.3442 3.7713 2.4230 2.4230 1.0267 1.0267 1.0187 1.0187 1.1989 1.1989 1.0465 0.9186 0.9829 0.9829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2872.36173570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33131255 PAW double counting = 5719.80409773 -5658.34059996 entropy T*S EENTRO = 0.02100035 eigenvalues EBANDS = -560.21866735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36338428 eV energy without entropy = -90.38438464 energy(sigma->0) = -90.37038440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.7923945E-04 (-0.1804501E-05) number of electron 50.0000066 magnetization augmentation part 2.0412691 magnetization Broyden mixing: rms(total) = 0.70920E-03 rms(broyden)= 0.70838E-03 rms(prec ) = 0.14847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9760 7.9099 4.3161 2.6514 2.6514 1.7749 1.0500 1.0500 0.9575 0.9575 1.1748 1.1748 1.2432 0.9757 0.8766 0.8766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2872.36572961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33197186 PAW double counting = 5720.47108633 -5659.00781955 entropy T*S EENTRO = 0.02076855 eigenvalues EBANDS = -560.21494920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36346352 eV energy without entropy = -90.38423207 energy(sigma->0) = -90.37038637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.5696575E-04 (-0.3158981E-05) number of electron 50.0000066 magnetization augmentation part 2.0410572 magnetization Broyden mixing: rms(total) = 0.12312E-02 rms(broyden)= 0.12299E-02 rms(prec ) = 0.18501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9582 8.2399 4.5536 2.6212 2.6212 1.7566 1.7566 1.0378 1.0378 0.9732 0.9732 1.1374 1.1374 0.9422 0.9384 0.9384 0.6664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2872.36213471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33233834 PAW double counting = 5720.45526282 -5658.99213479 entropy T*S EENTRO = 0.02035412 eigenvalues EBANDS = -560.21841436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36352049 eV energy without entropy = -90.38387460 energy(sigma->0) = -90.37030519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5725246E-06 (-0.3040626E-05) number of electron 50.0000066 magnetization augmentation part 2.0410572 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.76605690 -Hartree energ DENC = -2872.34628867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33171765 PAW double counting = 5718.91922437 -5657.45583851 entropy T*S EENTRO = 0.02000632 eigenvalues EBANDS = -560.23355030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36352106 eV energy without entropy = -90.38352738 energy(sigma->0) = -90.37018983 -------------------------------------------------------------------------------------------------------- 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 -79.6512 2 -79.5273 3 -79.6456 4 -79.7062 5 -93.0353 6 -93.0086 7 -93.0308 8 -92.6853 9 -39.6273 10 -39.5598 11 -39.5940 12 -39.6312 13 -39.6513 14 -39.5468 15 -39.5561 16 -39.4605 17 -39.4992 18 -43.9811 E-fermi : -5.7252 XC(G=0): -2.6515 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2497 2.00000 2 -23.9670 2.00000 3 -23.6062 2.00000 4 -23.2881 2.00000 5 -14.0434 2.00000 6 -13.2822 2.00000 7 -12.4720 2.00000 8 -11.4906 2.00000 9 -10.4406 2.00000 10 -9.9379 2.00000 11 -9.4020 2.00000 12 -9.2202 2.00000 13 -8.9766 2.00000 14 -8.7346 2.00000 15 -8.2074 2.00000 16 -8.0641 2.00000 17 -7.7832 2.00000 18 -7.4720 2.00000 19 -7.2462 2.00000 20 -7.0148 2.00000 21 -6.6546 2.00000 22 -6.3441 2.00011 23 -6.2450 2.00147 24 -6.0815 2.03032 25 -5.8792 1.96374 26 -0.0919 0.00000 27 0.2135 0.00000 28 0.5229 0.00000 29 0.6728 0.00000 30 0.7637 0.00000 31 1.1627 0.00000 32 1.4424 0.00000 33 1.4840 0.00000 34 1.6425 0.00000 35 1.6568 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2502 2.00000 2 -23.9675 2.00000 3 -23.6067 2.00000 4 -23.2886 2.00000 5 -14.0437 2.00000 6 -13.2826 2.00000 7 -12.4724 2.00000 8 -11.4912 2.00000 9 -10.4392 2.00000 10 -9.9394 2.00000 11 -9.4039 2.00000 12 -9.2201 2.00000 13 -8.9756 2.00000 14 -8.7355 2.00000 15 -8.2080 2.00000 16 -8.0646 2.00000 17 -7.7838 2.00000 18 -7.4723 2.00000 19 -7.2479 2.00000 20 -7.0161 2.00000 21 -6.6553 2.00000 22 -6.3454 2.00011 23 -6.2464 2.00143 24 -6.0779 2.03178 25 -5.8844 1.97802 26 0.0597 0.00000 27 0.2543 0.00000 28 0.4979 0.00000 29 0.6018 0.00000 30 0.7679 0.00000 31 0.9628 0.00000 32 1.2929 0.00000 33 1.4305 0.00000 34 1.6578 0.00000 35 1.7369 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.436E+02 0.165E+03 0.550E+02 0.459E+02 -.179E+03 -.611E+02 -.206E+01 0.135E+02 0.605E+01 -.594E-02 0.264E-02 0.703E-02 -.153E+02 -.418E+02 0.132E+03 -.188E+01 0.384E+02 -.142E+03 0.174E+02 0.354E+01 0.977E+01 -.674E-02 0.561E-02 0.305E-02 0.484E+02 0.806E+02 -.168E+03 -.420E+02 -.874E+02 0.185E+03 -.652E+01 0.723E+01 -.175E+02 -.467E-02 0.111E-01 0.730E-02 -.433E+01 -.150E+03 0.376E+01 0.409E+02 0.144E+03 -.101E+02 -.367E+02 0.655E+01 0.604E+01 -.895E-02 0.160E-02 0.104E-01 0.100E+03 0.148E+03 0.267E+01 -.103E+03 -.150E+03 -.340E+01 0.259E+01 0.194E+01 0.490E+00 -.334E-02 0.551E-02 0.732E-02 -.159E+03 0.635E+02 0.344E+02 0.163E+03 -.638E+02 -.349E+02 -.419E+01 0.508E+00 0.386E+00 -.115E-02 0.317E-03 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2.34822 5.83085 -0.030186 -0.179893 -0.231100 5.82056 3.47760 4.32617 -0.124129 0.136798 -0.085599 2.63576 5.05262 7.27728 0.001804 -0.306942 0.179845 5.55612 6.53326 3.67472 -0.055517 0.202899 -0.035803 3.37122 1.02031 6.48782 -0.000804 0.030105 0.054530 2.08136 2.39764 4.91702 -0.093151 -0.012163 -0.033791 6.41475 2.73903 3.19336 0.045942 -0.155204 -0.108960 6.83071 3.74184 5.37964 0.071652 -0.006379 0.161993 1.14831 5.18001 7.25087 -0.008249 -0.077123 0.065716 3.22228 5.40424 8.59712 -0.047654 -0.027490 -0.008668 4.25469 7.19914 3.30404 0.284330 -0.069991 0.078010 6.59018 6.80586 2.60520 -0.233248 -0.070795 0.168014 6.08732 7.10144 4.97146 -0.145423 -0.196604 -0.239466 2.63131 6.69519 5.71268 0.280813 -0.320320 0.132460 ----------------------------------------------------------------------------------- total drift: -0.005530 0.010452 0.005750 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3635210595 eV energy without entropy= -90.3835273787 energy(sigma->0) = -90.37018983 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.985 0.004 4.222 2 1.236 2.969 0.005 4.209 3 1.236 2.973 0.005 4.215 4 1.244 2.946 0.010 4.200 5 0.671 0.965 0.316 1.953 6 0.671 0.965 0.313 1.948 7 0.674 0.959 0.297 1.931 8 0.684 0.959 0.196 1.839 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.149 0.001 0.000 0.150 16 0.149 0.001 0.000 0.149 17 0.148 0.001 0.000 0.149 18 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.15 26.04 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.515 User time (sec): 159.627 System time (sec): 0.888 Elapsed time (sec): 160.646 Maximum memory used (kb): 888312. Average memory used (kb): N/A Minor page faults: 155886 Major page faults: 0 Voluntary context switches: 2515