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 02:29:52 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 0.468 0.242 0.482- 5 1.64 6 1.64 2 0.537 0.478 0.374- 6 1.64 8 1.65 3 0.327 0.371 0.672- 5 1.64 7 1.64 4 0.274 0.629 0.600- 18 0.97 7 1.65 5 0.330 0.242 0.571- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.592 0.335 0.431- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.261 0.514 0.718- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.537 0.643 0.373- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.328 0.118 0.653- 5 1.48 10 0.212 0.247 0.480- 5 1.49 11 0.659 0.262 0.321- 6 1.49 12 0.684 0.361 0.546- 6 1.49 13 0.115 0.495 0.739- 7 1.48 14 0.332 0.556 0.843- 7 1.49 15 0.400 0.693 0.344- 8 1.49 16 0.632 0.691 0.269- 8 1.49 17 0.581 0.695 0.507- 8 1.50 18 0.340 0.700 0.608- 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) 0.467636160 0.241583960 0.482291980 0.536513380 0.478289710 0.373849580 0.326918750 0.371010780 0.672111210 0.274429530 0.628860360 0.600086860 0.329569140 0.241883430 0.570930850 0.592442660 0.335302800 0.431149690 0.260778250 0.514155260 0.718451730 0.537318060 0.642866210 0.373234090 0.328376790 0.118312440 0.653221080 0.212119210 0.247117330 0.479643610 0.659154590 0.261530070 0.320670880 0.683941940 0.361309000 0.546010830 0.115048330 0.495042110 0.739052680 0.331984410 0.556082300 0.842546050 0.400274800 0.693277020 0.343706290 0.632269170 0.691312490 0.268788390 0.581351770 0.695011840 0.506920510 0.339959190 0.699570850 0.608391730 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) 0.46763616 0.24158396 0.48229198 0.53651338 0.47828971 0.37384958 0.32691875 0.37101078 0.67211121 0.27442953 0.62886036 0.60008686 0.32956914 0.24188343 0.57093085 0.59244266 0.33530280 0.43114969 0.26077825 0.51415526 0.71845173 0.53731806 0.64286621 0.37323409 0.32837679 0.11831244 0.65322108 0.21211921 0.24711733 0.47964361 0.65915459 0.26153007 0.32067088 0.68394194 0.36130900 0.54601083 0.11504833 0.49504211 0.73905268 0.33198441 0.55608230 0.84254605 0.40027480 0.69327702 0.34370629 0.63226917 0.69131249 0.26878839 0.58135177 0.69501184 0.50692051 0.33995919 0.69957085 0.60839173 position of ions in cartesian coordinates (Angst): 4.67636160 2.41583960 4.82291980 5.36513380 4.78289710 3.73849580 3.26918750 3.71010780 6.72111210 2.74429530 6.28860360 6.00086860 3.29569140 2.41883430 5.70930850 5.92442660 3.35302800 4.31149690 2.60778250 5.14155260 7.18451730 5.37318060 6.42866210 3.73234090 3.28376790 1.18312440 6.53221080 2.12119210 2.47117330 4.79643610 6.59154590 2.61530070 3.20670880 6.83941940 3.61309000 5.46010830 1.15048330 4.95042110 7.39052680 3.31984410 5.56082300 8.42546050 4.00274800 6.93277020 3.43706290 6.32269170 6.91312490 2.68788390 5.81351770 6.95011840 5.06920510 3.39959190 6.99570850 6.08391730 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1349 Maximum index for augmentation-charges 4056 (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) : 0.3646181E+03 (-0.1432933E+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 = 890.20915820 -Hartree energ DENC = -2684.41627454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88302230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00078652 eigenvalues EBANDS = -273.78338077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.61812970 eV energy without entropy = 364.61734318 energy(sigma->0) = 364.61786753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3607143E+03 (-0.3462886E+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 = 890.20915820 -Hartree energ DENC = -2684.41627454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88302230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00293776 eigenvalues EBANDS = -634.49982111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.90384060 eV energy without entropy = 3.90090284 energy(sigma->0) = 3.90286135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9950282E+02 (-0.9917012E+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 = 890.20915820 -Hartree energ DENC = -2684.41627454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88302230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01971713 eigenvalues EBANDS = -734.01942545 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59898437 eV energy without entropy = -95.61870150 energy(sigma->0) = -95.60555675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4614821E+01 (-0.4603457E+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 = 890.20915820 -Hartree energ DENC = -2684.41627454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88302230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02659393 eigenvalues EBANDS = -738.64112281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21380492 eV energy without entropy = -100.24039886 energy(sigma->0) = -100.22266957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8857290E-01 (-0.8853288E-01) number of electron 50.0000046 magnetization augmentation part 2.6740620 magnetization Broyden mixing: rms(total) = 0.22238E+01 rms(broyden)= 0.22228E+01 rms(prec ) = 0.27344E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2684.41627454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88302230 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02613611 eigenvalues EBANDS = -738.72923788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30237782 eV energy without entropy = -100.32851393 energy(sigma->0) = -100.31108986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8627284E+01 (-0.3094894E+01) number of electron 50.0000043 magnetization augmentation part 2.1126107 magnetization Broyden mixing: rms(total) = 0.11706E+01 rms(broyden)= 0.11702E+01 rms(prec ) = 0.13040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1685 1.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2787.54962375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63941818 PAW double counting = 3106.84567874 -3045.26272362 entropy T*S EENTRO = 0.02175613 eigenvalues EBANDS = -632.21390891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67509384 eV energy without entropy = -91.69684997 energy(sigma->0) = -91.68234588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8172724E+00 (-0.1847429E+00) number of electron 50.0000043 magnetization augmentation part 2.0242278 magnetization Broyden mixing: rms(total) = 0.48335E+00 rms(broyden)= 0.48328E+00 rms(prec ) = 0.59034E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 1.1438 1.3743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2813.92809565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73385555 PAW double counting = 4739.01797725 -4677.55070648 entropy T*S EENTRO = 0.02039590 eigenvalues EBANDS = -606.99555740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85782143 eV energy without entropy = -90.87821733 energy(sigma->0) = -90.86462007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3832177E+00 (-0.5550396E-01) number of electron 50.0000043 magnetization augmentation part 2.0475660 magnetization Broyden mixing: rms(total) = 0.16942E+00 rms(broyden)= 0.16940E+00 rms(prec ) = 0.23121E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.2065 1.1000 1.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2828.87836591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96103621 PAW double counting = 5444.47300405 -5383.00767131 entropy T*S EENTRO = 0.01940109 eigenvalues EBANDS = -592.88631722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47460370 eV energy without entropy = -90.49400479 energy(sigma->0) = -90.48107073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8892126E-01 (-0.1399402E-01) number of electron 50.0000043 magnetization augmentation part 2.0510385 magnetization Broyden mixing: rms(total) = 0.43315E-01 rms(broyden)= 0.43291E-01 rms(prec ) = 0.86645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5157 2.3675 1.1082 1.1082 1.4788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2845.13412526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00319086 PAW double counting = 5757.95966694 -5696.55097452 entropy T*S EENTRO = 0.01914481 eigenvalues EBANDS = -577.52689466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38568244 eV energy without entropy = -90.40482725 energy(sigma->0) = -90.39206404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5968897E-02 (-0.4827351E-02) number of electron 50.0000043 magnetization augmentation part 2.0400050 magnetization Broyden mixing: rms(total) = 0.32495E-01 rms(broyden)= 0.32481E-01 rms(prec ) = 0.55070E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5266 2.2558 2.2558 0.9002 1.1105 1.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2854.03757713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37332074 PAW double counting = 5792.06441059 -5730.66993217 entropy T*S EENTRO = 0.01880680 eigenvalues EBANDS = -568.97305178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37971354 eV energy without entropy = -90.39852035 energy(sigma->0) = -90.38598248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3459059E-02 (-0.7011136E-03) number of electron 50.0000043 magnetization augmentation part 2.0417048 magnetization Broyden mixing: rms(total) = 0.15557E-01 rms(broyden)= 0.15555E-01 rms(prec ) = 0.34353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 2.6839 1.9514 1.0819 1.0819 1.2261 1.2261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2855.06649917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32924438 PAW double counting = 5742.64049067 -5681.21482522 entropy T*S EENTRO = 0.01876048 eigenvalues EBANDS = -567.93465314 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38317260 eV energy without entropy = -90.40193308 energy(sigma->0) = -90.38942610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3412004E-02 (-0.8133654E-03) number of electron 50.0000043 magnetization augmentation part 2.0467473 magnetization Broyden mixing: rms(total) = 0.13628E-01 rms(broyden)= 0.13616E-01 rms(prec ) = 0.24209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5258 2.6414 2.6414 0.9625 1.1374 1.1374 1.0804 1.0804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2857.46056638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39409801 PAW double counting = 5737.89901357 -5676.45797109 entropy T*S EENTRO = 0.01871021 eigenvalues EBANDS = -565.62417833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38658461 eV energy without entropy = -90.40529482 energy(sigma->0) = -90.39282134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 960 total energy-change (2. order) :-0.2808779E-02 (-0.1783996E-03) number of electron 50.0000043 magnetization augmentation part 2.0454650 magnetization Broyden mixing: rms(total) = 0.81845E-02 rms(broyden)= 0.81832E-02 rms(prec ) = 0.15341E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6537 3.3484 2.5666 2.0767 0.9313 1.0862 1.0862 1.0669 1.0669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2858.38026721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37796116 PAW double counting = 5716.70175379 -5655.25753289 entropy T*S EENTRO = 0.01864450 eigenvalues EBANDS = -564.69426213 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38939339 eV energy without entropy = -90.40803789 energy(sigma->0) = -90.39560822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2981217E-02 (-0.1322642E-03) number of electron 50.0000043 magnetization augmentation part 2.0441068 magnetization Broyden mixing: rms(total) = 0.59812E-02 rms(broyden)= 0.59784E-02 rms(prec ) = 0.95280E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7094 4.3698 2.4151 2.4151 1.1361 1.1361 1.0461 0.8940 0.9861 0.9861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2859.87016206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41671218 PAW double counting = 5728.78649874 -5667.34301739 entropy T*S EENTRO = 0.01856189 eigenvalues EBANDS = -563.24527735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39237460 eV energy without entropy = -90.41093649 energy(sigma->0) = -90.39856190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2273367E-02 (-0.4107226E-04) number of electron 50.0000043 magnetization augmentation part 2.0430645 magnetization Broyden mixing: rms(total) = 0.44636E-02 rms(broyden)= 0.44623E-02 rms(prec ) = 0.66620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7759 5.1907 2.6690 2.3069 1.4945 1.0482 1.0482 1.0783 1.0783 0.9227 0.9227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2860.43704567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43212906 PAW double counting = 5734.27548195 -5672.83524689 entropy T*S EENTRO = 0.01856237 eigenvalues EBANDS = -562.69283818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39464797 eV energy without entropy = -90.41321034 energy(sigma->0) = -90.40083543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1453557E-02 (-0.6565456E-04) number of electron 50.0000043 magnetization augmentation part 2.0449212 magnetization Broyden mixing: rms(total) = 0.31197E-02 rms(broyden)= 0.31159E-02 rms(prec ) = 0.44569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8756 5.8980 2.9739 2.6498 1.8061 1.0167 1.0167 1.1465 1.1465 1.1742 0.9332 0.8707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2860.34409774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41543587 PAW double counting = 5728.15813543 -5666.71337843 entropy T*S EENTRO = 0.01855707 eigenvalues EBANDS = -562.77506313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39610153 eV energy without entropy = -90.41465860 energy(sigma->0) = -90.40228722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8540319E-03 (-0.1341797E-04) number of electron 50.0000043 magnetization augmentation part 2.0450350 magnetization Broyden mixing: rms(total) = 0.23152E-02 rms(broyden)= 0.23149E-02 rms(prec ) = 0.29447E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8788 6.5261 3.1133 2.4734 2.1758 1.0243 1.0243 1.1272 1.1272 0.9033 0.9891 0.9891 1.0719 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2860.41849655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41556681 PAW double counting = 5730.43270461 -5668.98805802 entropy T*S EENTRO = 0.01854236 eigenvalues EBANDS = -562.70152416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39695556 eV energy without entropy = -90.41549792 energy(sigma->0) = -90.40313635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2049312E-03 (-0.6317227E-05) number of electron 50.0000043 magnetization augmentation part 2.0447486 magnetization Broyden mixing: rms(total) = 0.97889E-03 rms(broyden)= 0.97792E-03 rms(prec ) = 0.13263E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8954 6.7322 3.3183 2.3834 2.3834 1.4865 1.0412 1.0412 1.1642 1.1642 1.0687 1.0687 0.8938 0.8938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2860.38435740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41331502 PAW double counting = 5730.55095164 -5669.10632825 entropy T*S EENTRO = 0.01853903 eigenvalues EBANDS = -562.73358993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39716049 eV energy without entropy = -90.41569952 energy(sigma->0) = -90.40334017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 522 total energy-change (2. order) :-0.1670048E-03 (-0.2781179E-05) number of electron 50.0000043 magnetization augmentation part 2.0444239 magnetization Broyden mixing: rms(total) = 0.35389E-03 rms(broyden)= 0.35292E-03 rms(prec ) = 0.55242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9388 7.3344 4.0341 2.6290 2.3458 1.7418 1.0241 1.0241 1.1076 1.1076 1.0543 1.0543 0.9559 0.8651 0.8651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2860.39880996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41467818 PAW double counting = 5732.03898222 -5670.59482253 entropy T*S EENTRO = 0.01852564 eigenvalues EBANDS = -562.72019043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39732749 eV energy without entropy = -90.41585313 energy(sigma->0) = -90.40350271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.5041684E-04 (-0.4792111E-06) number of electron 50.0000043 magnetization augmentation part 2.0443667 magnetization Broyden mixing: rms(total) = 0.50072E-03 rms(broyden)= 0.50065E-03 rms(prec ) = 0.62709E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9352 7.5076 4.1441 2.6234 2.0895 2.0895 1.0829 1.0829 1.1285 1.1285 1.1750 1.1750 0.9976 0.9228 0.9403 0.9403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2860.39604983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41465330 PAW double counting = 5732.25366316 -5670.80955900 entropy T*S EENTRO = 0.01852764 eigenvalues EBANDS = -562.72292258 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39737791 eV energy without entropy = -90.41590556 energy(sigma->0) = -90.40355379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.3315012E-04 (-0.5110324E-06) number of electron 50.0000043 magnetization augmentation part 2.0443331 magnetization Broyden mixing: rms(total) = 0.50420E-03 rms(broyden)= 0.50412E-03 rms(prec ) = 0.63690E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9651 7.7165 4.4007 2.6687 2.3846 2.3846 1.7159 1.0309 1.0309 1.1124 1.1124 1.0427 1.0427 1.0124 1.0124 0.8869 0.8869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2860.39712020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41497579 PAW double counting = 5731.69945019 -5670.25555867 entropy T*S EENTRO = 0.01853599 eigenvalues EBANDS = -562.72200355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39741106 eV energy without entropy = -90.41594705 energy(sigma->0) = -90.40358973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1851445E-04 (-0.4372851E-06) number of electron 50.0000043 magnetization augmentation part 2.0444090 magnetization Broyden mixing: rms(total) = 0.30680E-03 rms(broyden)= 0.30671E-03 rms(prec ) = 0.38556E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9498 7.7512 4.6436 2.8231 2.8231 2.1850 1.7982 1.0656 1.0656 1.0550 1.0550 1.1113 1.1113 1.0164 1.0164 0.9059 0.8604 0.8604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2860.37895702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41401644 PAW double counting = 5730.89708003 -5669.45299591 entropy T*S EENTRO = 0.01853525 eigenvalues EBANDS = -562.73941776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39742958 eV energy without entropy = -90.41596483 energy(sigma->0) = -90.40360799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2523100E-05 (-0.3722356E-06) number of electron 50.0000043 magnetization augmentation part 2.0444090 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 890.20915820 -Hartree energ DENC = -2860.37260209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41363295 PAW double counting = 5730.76192412 -5669.31772196 entropy T*S EENTRO = 0.01853104 eigenvalues EBANDS = -562.74550555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39743210 eV energy without entropy = -90.41596314 energy(sigma->0) = -90.40360911 -------------------------------------------------------------------------------------------------------- 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 -79.6601 2 -79.6658 3 -79.6489 4 -79.6558 5 -93.0997 6 -93.0916 7 -92.9914 8 -92.7737 9 -39.6744 10 -39.6444 11 -39.6389 12 -39.6154 13 -39.5596 14 -39.6531 15 -39.6894 16 -39.6774 17 -39.7706 18 -44.0309 E-fermi : -5.7663 XC(G=0): -2.6549 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2209 2.00000 2 -24.0105 2.00000 3 -23.6559 2.00000 4 -23.3300 2.00000 5 -14.0696 2.00000 6 -13.4168 2.00000 7 -12.6080 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0.178E+02 0.238E+02 0.283E+02 -.496E-03 0.996E-03 0.129E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67636 2.41584 4.82292 -0.005771 -0.019142 -0.033025 5.36513 4.78290 3.73850 0.005735 -0.012396 -0.044441 3.26919 3.71011 6.72111 0.025759 0.010264 0.022537 2.74430 6.28860 6.00087 -0.087226 -0.018337 0.028979 3.29569 2.41883 5.70931 -0.023137 0.065364 0.039847 5.92443 3.35303 4.31150 -0.025724 0.006446 0.013517 2.60778 5.14155 7.18452 -0.033055 0.017319 0.012728 5.37318 6.42866 3.73234 0.035860 0.023095 -0.013415 3.28377 1.18312 6.53221 0.015881 -0.048918 0.015130 2.12119 2.47117 4.79644 -0.004249 -0.004905 -0.041476 6.59155 2.61530 3.20671 0.004958 0.020821 0.025292 6.83942 3.61309 5.46011 0.024298 -0.008152 -0.020244 1.15048 4.95042 7.39053 -0.030479 -0.039734 0.026406 3.31984 5.56082 8.42546 -0.016392 0.023204 -0.032068 4.00275 6.93277 3.43706 0.029612 -0.022122 -0.021304 6.32269 6.91312 2.68788 0.004637 0.008471 0.021578 5.81352 6.95012 5.06921 -0.030431 -0.012268 -0.035725 3.39959 6.99571 6.08392 0.109722 0.010988 0.035683 ----------------------------------------------------------------------------------- total drift: 0.020784 0.023808 -0.001058 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3974320992 eV energy without entropy= -90.4159631374 energy(sigma->0) = -90.40360911 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.216 2 1.232 2.978 0.005 4.215 3 1.235 2.978 0.005 4.217 4 1.244 2.950 0.010 4.204 5 0.671 0.959 0.309 1.939 6 0.671 0.957 0.308 1.936 7 0.673 0.961 0.301 1.935 8 0.686 0.977 0.204 1.867 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.489 User time (sec): 160.617 System time (sec): 0.872 Elapsed time (sec): 161.720 Maximum memory used (kb): 890824. Average memory used (kb): N/A Minor page faults: 179821 Major page faults: 0 Voluntary context switches: 3111