vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:29:24 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 0.470 0.226 0.483- 6 1.65 5 1.65 2 0.547 0.471 0.391- 6 1.69 8 1.70 3 0.332 0.373 0.665- 7 1.64 5 1.67 4 0.335 0.634 0.570- 18 1.06 7 1.69 5 0.332 0.233 0.574- 10 1.50 9 1.50 1 1.65 3 1.67 6 0.599 0.317 0.438- 12 1.51 11 1.51 1 1.65 2 1.69 7 0.283 0.528 0.690- 14 1.51 13 1.52 3 1.64 4 1.69 8 0.509 0.634 0.416- 16 1.46 17 1.48 2 1.70 9 0.331 0.112 0.663- 5 1.50 10 0.215 0.233 0.479- 5 1.50 11 0.666 0.240 0.327- 6 1.51 12 0.695 0.328 0.555- 6 1.51 13 0.132 0.515 0.705- 7 1.52 14 0.341 0.555 0.827- 7 1.51 15 0.359 0.781 0.411- 16 0.546 0.686 0.285- 8 1.46 17 0.590 0.678 0.532- 8 1.48 18 0.329 0.726 0.518- 4 1.06 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) 0.469569580 0.225942030 0.482891190 0.546659420 0.470877640 0.391455020 0.331637560 0.373021270 0.665471470 0.335364640 0.634439840 0.570226510 0.331933040 0.233059310 0.573790220 0.599281210 0.317381840 0.438263780 0.282722990 0.528063720 0.689925880 0.508644960 0.634293260 0.416395560 0.330730390 0.112302330 0.663177350 0.215006620 0.232907230 0.479460780 0.666225200 0.239690450 0.327113840 0.694936090 0.328149380 0.554614590 0.132487070 0.514814390 0.705282580 0.340791140 0.555141290 0.826626390 0.359226390 0.781055080 0.411328290 0.546345340 0.686403890 0.285458600 0.589744000 0.678499980 0.532000080 0.328780510 0.726475050 0.517575850 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) 0.46956958 0.22594203 0.48289119 0.54665942 0.47087764 0.39145502 0.33163756 0.37302127 0.66547147 0.33536464 0.63443984 0.57022651 0.33193304 0.23305931 0.57379022 0.59928121 0.31738184 0.43826378 0.28272299 0.52806372 0.68992588 0.50864496 0.63429326 0.41639556 0.33073039 0.11230233 0.66317735 0.21500662 0.23290723 0.47946078 0.66622520 0.23969045 0.32711384 0.69493609 0.32814938 0.55461459 0.13248707 0.51481439 0.70528258 0.34079114 0.55514129 0.82662639 0.35922639 0.78105508 0.41132829 0.54634534 0.68640389 0.28545860 0.58974400 0.67849998 0.53200008 0.32878051 0.72647505 0.51757585 position of ions in cartesian coordinates (Angst): 4.69569580 2.25942030 4.82891190 5.46659420 4.70877640 3.91455020 3.31637560 3.73021270 6.65471470 3.35364640 6.34439840 5.70226510 3.31933040 2.33059310 5.73790220 5.99281210 3.17381840 4.38263780 2.82722990 5.28063720 6.89925880 5.08644960 6.34293260 4.16395560 3.30730390 1.12302330 6.63177350 2.15006620 2.32907230 4.79460780 6.66225200 2.39690450 3.27113840 6.94936090 3.28149380 5.54614590 1.32487070 5.14814390 7.05282580 3.40791140 5.55141290 8.26626390 3.59226390 7.81055080 4.11328290 5.46345340 6.86403890 2.85458600 5.89744000 6.78499980 5.32000080 3.28780510 7.26475050 5.17575850 -------------------------------------------------------------------------------------------------------- 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 1345 Maximum index for augmentation-charges 4063 (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) : 0.3621860E+03 (-0.1425575E+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 = 970.39006302 -Hartree energ DENC = -2776.72448559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.66134034 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00372261 eigenvalues EBANDS = -263.86203762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.18597553 eV energy without entropy = 362.18969814 energy(sigma->0) = 362.18721640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3572853E+03 (-0.3451911E+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 = 970.39006302 -Hartree energ DENC = -2776.72448559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.66134034 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00867210 eigenvalues EBANDS = -621.15974469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.90066317 eV energy without entropy = 4.89199107 energy(sigma->0) = 4.89777247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9734175E+02 (-0.9683430E+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 = 970.39006302 -Hartree energ DENC = -2776.72448559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.66134034 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01219886 eigenvalues EBANDS = -718.50501670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.44108209 eV energy without entropy = -92.45328094 energy(sigma->0) = -92.44514837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4702038E+01 (-0.4685719E+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 = 970.39006302 -Hartree energ DENC = -2776.72448559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.66134034 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160008 eigenvalues EBANDS = -723.20645599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.14312016 eV energy without entropy = -97.15472023 energy(sigma->0) = -97.14698685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1009282E+00 (-0.1008723E+00) number of electron 49.9999939 magnetization augmentation part 2.6597395 magnetization Broyden mixing: rms(total) = 0.21227E+01 rms(broyden)= 0.21217E+01 rms(prec ) = 0.26351E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2776.72448559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.66134034 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159919 eigenvalues EBANDS = -723.30738332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -97.24404837 eV energy without entropy = -97.25564756 energy(sigma->0) = -97.24791476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8190548E+01 (-0.3058238E+01) number of electron 49.9999951 magnetization augmentation part 2.0649933 magnetization Broyden mixing: rms(total) = 0.10933E+01 rms(broyden)= 0.10929E+01 rms(prec ) = 0.12211E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1131 1.1131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2874.82922798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.13566350 PAW double counting = 2953.77217878 -2892.02979398 entropy T*S EENTRO = 0.01162935 eigenvalues EBANDS = -622.13916469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.05350081 eV energy without entropy = -89.06513016 energy(sigma->0) = -89.05737726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7064378E+00 (-0.1569780E+00) number of electron 49.9999951 magnetization augmentation part 1.9939776 magnetization Broyden mixing: rms(total) = 0.46973E+00 rms(broyden)= 0.46967E+00 rms(prec ) = 0.57390E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2403 1.0941 1.3866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2893.91110385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.77797309 PAW double counting = 4277.63622068 -4215.91238588 entropy T*S EENTRO = 0.01163375 eigenvalues EBANDS = -603.97461500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.34706299 eV energy without entropy = -88.35869674 energy(sigma->0) = -88.35094091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3466989E+00 (-0.6414194E-01) number of electron 49.9999951 magnetization augmentation part 2.0169399 magnetization Broyden mixing: rms(total) = 0.16676E+00 rms(broyden)= 0.16674E+00 rms(prec ) = 0.22574E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4311 2.1179 1.0877 1.0877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2908.10734431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.96300460 PAW double counting = 4905.50710971 -4843.76638322 entropy T*S EENTRO = 0.01163095 eigenvalues EBANDS = -590.63359607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.00036412 eV energy without entropy = -88.01199507 energy(sigma->0) = -88.00424111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7929997E-01 (-0.1353413E-01) number of electron 49.9999951 magnetization augmentation part 2.0115920 magnetization Broyden mixing: rms(total) = 0.46926E-01 rms(broyden)= 0.46899E-01 rms(prec ) = 0.86570E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4092 2.2979 1.0288 1.0288 1.2813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2923.58724961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91929286 PAW double counting = 5127.52207945 -5065.84367567 entropy T*S EENTRO = 0.01163572 eigenvalues EBANDS = -575.96836113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.92106415 eV energy without entropy = -87.93269988 energy(sigma->0) = -87.92494273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8144160E-02 (-0.2074590E-02) number of electron 49.9999951 magnetization augmentation part 2.0077178 magnetization Broyden mixing: rms(total) = 0.29163E-01 rms(broyden)= 0.29156E-01 rms(prec ) = 0.58097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5208 2.2304 2.2304 0.9651 1.0892 1.0892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2929.25596283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.16791671 PAW double counting = 5151.38011809 -5089.70640909 entropy T*S EENTRO = 0.01163888 eigenvalues EBANDS = -570.53543597 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.91291999 eV energy without entropy = -87.92455888 energy(sigma->0) = -87.91679962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.2538850E-02 (-0.1569680E-02) number of electron 49.9999951 magnetization augmentation part 2.0121750 magnetization Broyden mixing: rms(total) = 0.17631E-01 rms(broyden)= 0.17618E-01 rms(prec ) = 0.36098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4340 2.4330 2.1306 0.9973 0.9973 1.0230 1.0230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2933.00454199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.23834609 PAW double counting = 5105.55117937 -5043.85506649 entropy T*S EENTRO = 0.01164076 eigenvalues EBANDS = -566.88223079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.91545884 eV energy without entropy = -87.92709960 energy(sigma->0) = -87.91933909 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1397193E-02 (-0.2791954E-03) number of electron 49.9999951 magnetization augmentation part 2.0090020 magnetization Broyden mixing: rms(total) = 0.11312E-01 rms(broyden)= 0.11310E-01 rms(prec ) = 0.26083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 2.5673 2.5531 0.9330 1.0948 1.0948 1.1774 1.1774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2934.87729751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.30502805 PAW double counting = 5115.06157272 -5053.36754451 entropy T*S EENTRO = 0.01164067 eigenvalues EBANDS = -565.07546966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.91685603 eV energy without entropy = -87.92849670 energy(sigma->0) = -87.92073626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.4339359E-02 (-0.4791715E-03) number of electron 49.9999951 magnetization augmentation part 2.0112554 magnetization Broyden mixing: rms(total) = 0.10880E-01 rms(broyden)= 0.10873E-01 rms(prec ) = 0.17850E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5694 3.1438 2.5288 1.8496 0.9223 1.0617 1.0617 0.9937 0.9937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2936.75727165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.31873873 PAW double counting = 5098.98090659 -5037.27071550 entropy T*S EENTRO = 0.01163987 eigenvalues EBANDS = -563.22970764 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.92119539 eV energy without entropy = -87.93283526 energy(sigma->0) = -87.92507535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 797 total energy-change (2. order) :-0.2467948E-02 (-0.1106375E-03) number of electron 49.9999951 magnetization augmentation part 2.0090044 magnetization Broyden mixing: rms(total) = 0.55107E-02 rms(broyden)= 0.55086E-02 rms(prec ) = 0.97367E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6248 3.7691 2.7078 1.8898 1.1093 1.1093 0.9893 0.9893 1.0297 1.0297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2937.98141624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.34544639 PAW double counting = 5104.99288266 -5043.28515221 entropy T*S EENTRO = 0.01164057 eigenvalues EBANDS = -562.03227873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.92366334 eV energy without entropy = -87.93530391 energy(sigma->0) = -87.92754353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.2181305E-02 (-0.1376162E-03) number of electron 49.9999951 magnetization augmentation part 2.0091476 magnetization Broyden mixing: rms(total) = 0.58101E-02 rms(broyden)= 0.58049E-02 rms(prec ) = 0.84229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7166 4.8892 2.6829 2.1526 1.4493 1.0288 1.0288 0.8892 0.9804 1.0326 1.0326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2938.40609887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.34168227 PAW double counting = 5100.84357233 -5039.13429352 entropy T*S EENTRO = 0.01164105 eigenvalues EBANDS = -561.60756212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.92584465 eV energy without entropy = -87.93748569 energy(sigma->0) = -87.92972499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.1451467E-02 (-0.4132199E-04) number of electron 49.9999951 magnetization augmentation part 2.0093469 magnetization Broyden mixing: rms(total) = 0.29797E-02 rms(broyden)= 0.29787E-02 rms(prec ) = 0.43831E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6927 5.4062 2.6028 2.3802 1.0145 1.0145 1.3294 0.9678 0.9678 1.0427 1.0427 0.8507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2938.65574721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.34369183 PAW double counting = 5102.21799540 -5040.50819412 entropy T*S EENTRO = 0.01164084 eigenvalues EBANDS = -561.36189706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.92729611 eV energy without entropy = -87.93893696 energy(sigma->0) = -87.93117639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.5391048E-03 (-0.1775745E-04) number of electron 49.9999951 magnetization augmentation part 2.0091123 magnetization Broyden mixing: rms(total) = 0.15299E-02 rms(broyden)= 0.15276E-02 rms(prec ) = 0.26302E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7837 6.3010 2.7639 2.4767 1.8300 0.9912 0.9912 0.9280 0.9280 1.0518 1.0518 1.0456 1.0456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2938.72419187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.34499578 PAW double counting = 5104.13198300 -5042.42265636 entropy T*S EENTRO = 0.01164078 eigenvalues EBANDS = -561.29482076 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.92783522 eV energy without entropy = -87.93947600 energy(sigma->0) = -87.93171548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.7621850E-03 (-0.9440177E-05) number of electron 49.9999951 magnetization augmentation part 2.0095659 magnetization Broyden mixing: rms(total) = 0.82457E-03 rms(broyden)= 0.82375E-03 rms(prec ) = 0.14184E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8461 6.9830 3.1134 2.5796 2.0745 1.4031 0.9913 0.9913 1.0062 1.0062 1.0412 1.0412 0.8839 0.8839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2938.64611418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33721692 PAW double counting = 5102.47607978 -5040.76586327 entropy T*S EENTRO = 0.01164072 eigenvalues EBANDS = -561.36677159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.92859740 eV energy without entropy = -87.94023812 energy(sigma->0) = -87.93247764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.3210024E-03 (-0.2441456E-05) number of electron 49.9999951 magnetization augmentation part 2.0095440 magnetization Broyden mixing: rms(total) = 0.52346E-03 rms(broyden)= 0.52338E-03 rms(prec ) = 0.79892E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9181 7.4288 3.7616 2.5937 2.3940 1.6742 0.9902 0.9902 1.0652 1.0652 1.0306 1.0306 0.9974 0.9161 0.9161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2938.65726498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33709433 PAW double counting = 5102.92105469 -5041.21098659 entropy T*S EENTRO = 0.01164075 eigenvalues EBANDS = -561.35567082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.92891840 eV energy without entropy = -87.94055915 energy(sigma->0) = -87.93279865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.1453892E-03 (-0.1751238E-05) number of electron 49.9999951 magnetization augmentation part 2.0094026 magnetization Broyden mixing: rms(total) = 0.23312E-03 rms(broyden)= 0.23277E-03 rms(prec ) = 0.35374E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9528 7.4948 4.3239 2.5392 2.5392 1.9048 1.4817 0.9878 0.9878 1.0730 1.0730 1.0255 1.0255 1.0029 0.9165 0.9165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2938.65804066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33737915 PAW double counting = 5103.43333688 -5041.72346089 entropy T*S EENTRO = 0.01164076 eigenvalues EBANDS = -561.35513326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.92906379 eV energy without entropy = -87.94070456 energy(sigma->0) = -87.93294405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4043912E-04 (-0.4385327E-06) number of electron 49.9999951 magnetization augmentation part 2.0093988 magnetization Broyden mixing: rms(total) = 0.19266E-03 rms(broyden)= 0.19261E-03 rms(prec ) = 0.25856E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9439 7.7360 4.5358 2.5484 2.5484 2.0120 1.6674 0.9871 0.9871 1.0971 1.0971 1.0159 1.0159 1.0330 1.0330 0.8941 0.8941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2938.65145860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33725878 PAW double counting = 5103.25083122 -5041.54095811 entropy T*S EENTRO = 0.01164075 eigenvalues EBANDS = -561.36163249 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.92910423 eV energy without entropy = -87.94074498 energy(sigma->0) = -87.93298448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.1178406E-04 (-0.1637016E-06) number of electron 49.9999951 magnetization augmentation part 2.0094162 magnetization Broyden mixing: rms(total) = 0.91679E-04 rms(broyden)= 0.91616E-04 rms(prec ) = 0.13152E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9645 7.8068 4.8400 2.6976 2.6976 1.6742 1.6742 1.5073 1.5073 0.9918 0.9918 1.0825 1.0825 1.0402 1.0402 0.9606 0.9008 0.9008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2938.64921718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33717032 PAW double counting = 5103.08424420 -5041.37438696 entropy T*S EENTRO = 0.01164075 eigenvalues EBANDS = -561.36378137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.92911602 eV energy without entropy = -87.94075677 energy(sigma->0) = -87.93299627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.5898377E-05 (-0.1503842E-06) number of electron 49.9999951 magnetization augmentation part 2.0094162 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 970.39006302 -Hartree energ DENC = -2938.64949392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33717323 PAW double counting = 5102.99983907 -5041.29001930 entropy T*S EENTRO = 0.01164076 eigenvalues EBANDS = -561.36347598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.92912192 eV energy without entropy = -87.94076268 energy(sigma->0) = -87.93300217 -------------------------------------------------------------------------------------------------------- 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 -79.6519 2 -79.7751 3 -79.6936 4 -80.0057 5 -93.2567 6 -93.3537 7 -93.2831 8 -93.8151 9 -39.7214 10 -39.6434 11 -39.7394 12 -39.6347 13 -39.5315 14 -39.4523 15 -38.5088 16 -39.9839 17 -40.0191 18 -42.5171 E-fermi : -5.0559 XC(G=0): -2.6464 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1227 2.00000 2 -23.8397 2.00000 3 -23.5546 2.00000 4 -23.2468 2.00000 5 -14.2529 2.00000 6 -13.4803 2.00000 7 -13.0499 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-.303E+02 0.256E+02 0.148E+02 -.275E-04 -.777E-03 0.339E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69570 2.25942 4.82891 -0.025472 0.154395 0.098187 5.46659 4.70878 3.91455 -0.473596 0.099757 0.472389 3.31638 3.73021 6.65471 0.259410 -0.663991 -0.827430 3.35365 6.34440 5.70227 0.207170 -1.550562 0.537039 3.31933 2.33059 5.73790 0.049422 0.404443 0.071174 5.99281 3.17382 4.38264 -0.272618 0.394345 0.067490 2.82723 5.28064 6.89926 -0.418050 -0.112425 0.728760 5.08645 6.34293 4.16396 -0.279102 0.166160 0.406484 3.30730 1.12302 6.63177 -0.011781 0.343543 -0.065729 2.15007 2.32907 4.79461 0.125312 0.033602 0.195805 6.66225 2.39690 3.27114 -0.266241 0.529650 0.125571 6.94936 3.28149 5.54615 -0.231828 0.159521 -0.247934 1.32487 5.14814 7.05283 0.300667 0.480738 -0.336413 3.40791 5.55141 8.26626 -0.015172 0.357336 -0.438942 3.59226 7.81055 4.11328 1.049997 -0.882511 -0.022196 5.46345 6.86404 2.85459 0.106526 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1.251 2.916 0.005 4.172 5 0.669 0.932 0.286 1.887 6 0.667 0.919 0.280 1.866 7 0.668 0.926 0.282 1.876 8 0.684 0.833 0.185 1.702 9 0.150 0.001 0.000 0.150 10 0.150 0.001 0.000 0.151 11 0.148 0.001 0.000 0.149 12 0.149 0.001 0.000 0.150 13 0.149 0.001 0.000 0.149 14 0.149 0.001 0.000 0.150 15 0.130 0.000 0.000 0.131 16 0.153 0.001 0.000 0.154 17 0.151 0.001 0.000 0.151 18 0.121 0.005 0.000 0.127 -------------------------------------------------- tot 9.10 15.40 1.05 25.55 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): 160.712 User time (sec): 159.876 System time (sec): 0.836 Elapsed time (sec): 160.906 Maximum memory used (kb): 890396. Average memory used (kb): N/A Minor page faults: 161794 Major page faults: 0 Voluntary context switches: 3745