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 05:29:48 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 0.473 0.240 0.488- 6 1.65 5 1.65 2 0.552 0.497 0.492- 8 1.64 6 1.64 3 0.286 0.363 0.643- 5 1.63 7 1.64 4 0.200 0.594 0.523- 18 0.98 7 1.67 5 0.327 0.226 0.564- 10 1.49 9 1.49 3 1.63 1 1.65 6 0.601 0.343 0.466- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.249 0.521 0.665- 13 1.48 14 1.50 3 1.64 4 1.67 8 0.559 0.652 0.440- 15 1.50 17 1.50 16 1.50 2 1.64 9 0.339 0.115 0.663- 5 1.49 10 0.225 0.197 0.460- 5 1.49 11 0.645 0.332 0.324- 6 1.49 12 0.709 0.311 0.564- 6 1.50 13 0.134 0.522 0.759- 7 1.48 14 0.369 0.596 0.715- 7 1.50 15 0.467 0.728 0.531- 8 1.50 16 0.515 0.668 0.297- 8 1.50 17 0.699 0.705 0.449- 8 1.50 18 0.263 0.661 0.488- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472968950 0.240075290 0.487579990 0.552296570 0.497105880 0.492492490 0.285915340 0.363229870 0.642703640 0.200152020 0.593953900 0.522608250 0.326984650 0.226474860 0.563587370 0.600575570 0.342644640 0.466036610 0.248590250 0.521446900 0.665044690 0.558747870 0.652366800 0.440253190 0.339157660 0.115334700 0.662641570 0.224635190 0.197207640 0.459880720 0.645295730 0.332462470 0.324251360 0.708792380 0.311260310 0.564461430 0.134089150 0.522061820 0.758847400 0.368956590 0.595730570 0.714918320 0.466613940 0.728027250 0.530582530 0.514601000 0.667582010 0.297480970 0.698799580 0.704943330 0.449209290 0.262913570 0.660609730 0.488478330 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) 0.47296895 0.24007529 0.48757999 0.55229657 0.49710588 0.49249249 0.28591534 0.36322987 0.64270364 0.20015202 0.59395390 0.52260825 0.32698465 0.22647486 0.56358737 0.60057557 0.34264464 0.46603661 0.24859025 0.52144690 0.66504469 0.55874787 0.65236680 0.44025319 0.33915766 0.11533470 0.66264157 0.22463519 0.19720764 0.45988072 0.64529573 0.33246247 0.32425136 0.70879238 0.31126031 0.56446143 0.13408915 0.52206182 0.75884740 0.36895659 0.59573057 0.71491832 0.46661394 0.72802725 0.53058253 0.51460100 0.66758201 0.29748097 0.69879958 0.70494333 0.44920929 0.26291357 0.66060973 0.48847833 position of ions in cartesian coordinates (Angst): 4.72968950 2.40075290 4.87579990 5.52296570 4.97105880 4.92492490 2.85915340 3.63229870 6.42703640 2.00152020 5.93953900 5.22608250 3.26984650 2.26474860 5.63587370 6.00575570 3.42644640 4.66036610 2.48590250 5.21446900 6.65044690 5.58747870 6.52366800 4.40253190 3.39157660 1.15334700 6.62641570 2.24635190 1.97207640 4.59880720 6.45295730 3.32462470 3.24251360 7.08792380 3.11260310 5.64461430 1.34089150 5.22061820 7.58847400 3.68956590 5.95730570 7.14918320 4.66613940 7.28027250 5.30582530 5.14601000 6.67582010 2.97480970 6.98799580 7.04943330 4.49209290 2.62913570 6.60609730 4.88478330 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1340 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 : 624 total energy-change (2. order) : 0.3682687E+03 (-0.1429572E+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 = 959.04600165 -Hartree energ DENC = -2754.47177812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95314510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00824168 eigenvalues EBANDS = -268.97524625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.26869870 eV energy without entropy = 368.27694038 energy(sigma->0) = 368.27144593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.3650594E+03 (-0.3522393E+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 = 959.04600165 -Hartree energ DENC = -2754.47177812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95314510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00524433 eigenvalues EBANDS = -634.04814874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.20928222 eV energy without entropy = 3.20403789 energy(sigma->0) = 3.20753411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9864816E+02 (-0.9831925E+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 = 959.04600165 -Hartree energ DENC = -2754.47177812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95314510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01732260 eigenvalues EBANDS = -732.70839100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.43888178 eV energy without entropy = -95.45620437 energy(sigma->0) = -95.44465597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4532103E+01 (-0.4521000E+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 = 959.04600165 -Hartree energ DENC = -2754.47177812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95314510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02255893 eigenvalues EBANDS = -737.24573047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.97098492 eV energy without entropy = -99.99354384 energy(sigma->0) = -99.97850456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9264238E-01 (-0.9259269E-01) number of electron 49.9999962 magnetization augmentation part 2.6658002 magnetization Broyden mixing: rms(total) = 0.22102E+01 rms(broyden)= 0.22092E+01 rms(prec ) = 0.27179E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2754.47177812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95314510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02225023 eigenvalues EBANDS = -737.33806415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.06362729 eV energy without entropy = -100.08587752 energy(sigma->0) = -100.07104404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8510370E+01 (-0.3082038E+01) number of electron 49.9999969 magnetization augmentation part 2.1058777 magnetization Broyden mixing: rms(total) = 0.11631E+01 rms(broyden)= 0.11627E+01 rms(prec ) = 0.12946E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 1.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2856.53802935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65215986 PAW double counting = 3091.88211418 -3030.27517472 entropy T*S EENTRO = 0.02268274 eigenvalues EBANDS = -631.97816291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.55325735 eV energy without entropy = -91.57594009 energy(sigma->0) = -91.56081826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7791034E+00 (-0.1839683E+00) number of electron 49.9999969 magnetization augmentation part 2.0175498 magnetization Broyden mixing: rms(total) = 0.48194E+00 rms(broyden)= 0.48187E+00 rms(prec ) = 0.58740E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2564 1.1437 1.3690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2882.39513140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69999158 PAW double counting = 4696.51735692 -4635.01620797 entropy T*S EENTRO = 0.02139281 eigenvalues EBANDS = -607.28270869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77415392 eV energy without entropy = -90.79554672 energy(sigma->0) = -90.78128485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3702331E+00 (-0.5242724E-01) number of electron 49.9999969 magnetization augmentation part 2.0411119 magnetization Broyden mixing: rms(total) = 0.17079E+00 rms(broyden)= 0.17077E+00 rms(prec ) = 0.23200E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 2.2106 1.0997 1.0997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2897.07142869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89388060 PAW double counting = 5388.58227109 -5327.08032844 entropy T*S EENTRO = 0.01891328 eigenvalues EBANDS = -593.42838149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40392080 eV energy without entropy = -90.42283408 energy(sigma->0) = -90.41022523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8823501E-01 (-0.1404255E-01) number of electron 49.9999969 magnetization augmentation part 2.0438381 magnetization Broyden mixing: rms(total) = 0.43421E-01 rms(broyden)= 0.43397E-01 rms(prec ) = 0.86441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 2.3562 1.1072 1.1072 1.4638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2913.34419847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92912568 PAW double counting = 5701.60046389 -5640.15763155 entropy T*S EENTRO = 0.01848822 eigenvalues EBANDS = -578.04308642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31568579 eV energy without entropy = -90.33417401 energy(sigma->0) = -90.32184853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.7259957E-02 (-0.4214559E-02) number of electron 49.9999970 magnetization augmentation part 2.0334010 magnetization Broyden mixing: rms(total) = 0.30885E-01 rms(broyden)= 0.30871E-01 rms(prec ) = 0.54469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5360 2.2621 2.2621 0.9177 1.1191 1.1191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2921.86849780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27534977 PAW double counting = 5731.27138453 -5669.84029042 entropy T*S EENTRO = 0.01911714 eigenvalues EBANDS = -569.84664191 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30842583 eV energy without entropy = -90.32754297 energy(sigma->0) = -90.31479821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3296832E-02 (-0.7227565E-03) number of electron 49.9999970 magnetization augmentation part 2.0355196 magnetization Broyden mixing: rms(total) = 0.15322E-01 rms(broyden)= 0.15319E-01 rms(prec ) = 0.34578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5246 2.6476 1.9774 1.0707 1.0707 1.1905 1.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2923.33950510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24790788 PAW double counting = 5683.88966275 -5622.42758323 entropy T*S EENTRO = 0.01957473 eigenvalues EBANDS = -568.38293254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31172267 eV energy without entropy = -90.33129739 energy(sigma->0) = -90.31824757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2389388E-02 (-0.5090031E-03) number of electron 49.9999970 magnetization augmentation part 2.0384142 magnetization Broyden mixing: rms(total) = 0.10464E-01 rms(broyden)= 0.10456E-01 rms(prec ) = 0.23007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5451 2.6503 2.6503 0.9705 1.1493 1.1493 1.1230 1.1230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2925.75950712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32068143 PAW double counting = 5683.30511122 -5621.83335893 entropy T*S EENTRO = 0.01959838 eigenvalues EBANDS = -566.04778988 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31411205 eV energy without entropy = -90.33371043 energy(sigma->0) = -90.32064485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3308251E-02 (-0.1176423E-03) number of electron 49.9999969 magnetization augmentation part 2.0391847 magnetization Broyden mixing: rms(total) = 0.88063E-02 rms(broyden)= 0.88057E-02 rms(prec ) = 0.15708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6923 3.5611 2.5384 2.0455 0.9262 1.0894 1.0894 1.1443 1.1443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2926.93538763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30224464 PAW double counting = 5656.99452995 -5595.51380029 entropy T*S EENTRO = 0.01992669 eigenvalues EBANDS = -564.86608652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31742031 eV energy without entropy = -90.33734700 energy(sigma->0) = -90.32406254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.3017633E-02 (-0.1527523E-03) number of electron 49.9999970 magnetization augmentation part 2.0375873 magnetization Broyden mixing: rms(total) = 0.49419E-02 rms(broyden)= 0.49382E-02 rms(prec ) = 0.85676E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8216 4.9338 2.6831 2.2322 0.9356 1.1078 1.1619 1.1619 1.0891 1.0891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2928.46263393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33913913 PAW double counting = 5671.48391213 -5610.00530124 entropy T*S EENTRO = 0.02030052 eigenvalues EBANDS = -563.37700739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32043794 eV energy without entropy = -90.34073846 energy(sigma->0) = -90.32720478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2822548E-02 (-0.6213314E-04) number of electron 49.9999970 magnetization augmentation part 2.0362390 magnetization Broyden mixing: rms(total) = 0.38725E-02 rms(broyden)= 0.38701E-02 rms(prec ) = 0.56754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7898 5.3146 2.6952 2.2601 1.4734 1.1173 1.1173 1.0894 1.0894 0.9085 0.8333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2928.96038594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34859388 PAW double counting = 5674.54707472 -5613.07141648 entropy T*S EENTRO = 0.02027763 eigenvalues EBANDS = -562.88855715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32326049 eV energy without entropy = -90.34353812 energy(sigma->0) = -90.33001970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1359833E-02 (-0.4350116E-04) number of electron 49.9999969 magnetization augmentation part 2.0374688 magnetization Broyden mixing: rms(total) = 0.30552E-02 rms(broyden)= 0.30530E-02 rms(prec ) = 0.43543E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8675 6.1036 2.9469 2.5323 1.6680 0.9061 1.0445 1.0445 1.1216 1.1216 1.0265 1.0265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2928.93659748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33889664 PAW double counting = 5670.76317820 -5609.28385219 entropy T*S EENTRO = 0.02026847 eigenvalues EBANDS = -562.90766680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32462032 eV energy without entropy = -90.34488879 energy(sigma->0) = -90.33137648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.7229641E-03 (-0.1753296E-04) number of electron 49.9999969 magnetization augmentation part 2.0377809 magnetization Broyden mixing: rms(total) = 0.15522E-02 rms(broyden)= 0.15509E-02 rms(prec ) = 0.21731E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8437 6.5270 3.0567 2.5218 2.0486 1.0366 1.0366 1.1096 1.1096 1.0122 0.9120 0.8769 0.8769 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2928.98470895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33797278 PAW double counting = 5672.41887421 -5610.93934691 entropy T*S EENTRO = 0.02037624 eigenvalues EBANDS = -562.85966351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32534328 eV energy without entropy = -90.34571952 energy(sigma->0) = -90.33213536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.2497757E-03 (-0.7106195E-05) number of electron 49.9999969 magnetization augmentation part 2.0377624 magnetization Broyden mixing: rms(total) = 0.14863E-02 rms(broyden)= 0.14857E-02 rms(prec ) = 0.19257E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9107 7.0973 3.5682 2.5538 2.2236 1.3863 1.1251 1.1251 1.0753 1.0753 0.8958 0.8958 0.9085 0.9085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2928.93481221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33430485 PAW double counting = 5671.35853273 -5609.87853449 entropy T*S EENTRO = 0.02036080 eigenvalues EBANDS = -562.90659759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32559306 eV energy without entropy = -90.34595386 energy(sigma->0) = -90.33237999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 506 total energy-change (2. order) :-0.1815301E-03 (-0.2814239E-05) number of electron 49.9999969 magnetization augmentation part 2.0375152 magnetization Broyden mixing: rms(total) = 0.64994E-03 rms(broyden)= 0.64938E-03 rms(prec ) = 0.88504E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9219 7.3351 3.9487 2.7307 2.3932 1.6332 1.0214 1.0214 0.9283 1.0553 1.0553 0.9761 0.9761 0.9161 0.9161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2928.94283318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33505826 PAW double counting = 5672.40283655 -5610.92339456 entropy T*S EENTRO = 0.02031882 eigenvalues EBANDS = -562.89891333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32577459 eV energy without entropy = -90.34609341 energy(sigma->0) = -90.33254753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8546217E-04 (-0.1419962E-05) number of electron 49.9999969 magnetization augmentation part 2.0374328 magnetization Broyden mixing: rms(total) = 0.41286E-03 rms(broyden)= 0.41269E-03 rms(prec ) = 0.53865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9467 7.5722 4.3687 2.7535 2.4872 1.7242 1.1316 1.1316 0.9129 0.9129 1.1491 1.1491 1.1584 0.9983 0.9473 0.8033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2928.93187613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33500305 PAW double counting = 5672.50555316 -5611.02626788 entropy T*S EENTRO = 0.02031086 eigenvalues EBANDS = -562.90973596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32586005 eV energy without entropy = -90.34617091 energy(sigma->0) = -90.33263034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2789647E-04 (-0.8559184E-06) number of electron 49.9999969 magnetization augmentation part 2.0374086 magnetization Broyden mixing: rms(total) = 0.39209E-03 rms(broyden)= 0.39187E-03 rms(prec ) = 0.50412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8877 7.6905 4.3915 2.6457 2.4711 1.7965 0.9385 0.9385 1.1259 1.1259 1.2982 1.0917 1.0917 0.9437 0.9437 0.8551 0.8551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2928.92863010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33506836 PAW double counting = 5672.52221713 -5611.04317473 entropy T*S EENTRO = 0.02031935 eigenvalues EBANDS = -562.91284081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32588795 eV energy without entropy = -90.34620730 energy(sigma->0) = -90.33266107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5263800E-05 (-0.1516253E-06) number of electron 49.9999969 magnetization augmentation part 2.0374086 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 959.04600165 -Hartree energ DENC = -2928.93140180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33523439 PAW double counting = 5672.59536252 -5611.11641624 entropy T*S EENTRO = 0.02032570 eigenvalues EBANDS = -562.91015063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32589321 eV energy without entropy = -90.34621891 energy(sigma->0) = -90.33266845 -------------------------------------------------------------------------------------------------------- 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 -79.6665 2 -79.8299 3 -79.6115 4 -79.4641 5 -93.1084 6 -93.2132 7 -92.9105 8 -92.9482 9 -39.6306 10 -39.6474 11 -39.7230 12 -39.7212 13 -39.5142 14 -39.4936 15 -40.0270 16 -39.8363 17 -39.8121 18 -43.7255 E-fermi : -5.7459 XC(G=0): -2.6318 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1918 2.00000 2 -23.9450 2.00000 3 -23.6652 2.00000 4 -23.3161 2.00000 5 -14.0688 2.00000 6 -13.4826 2.00000 7 -12.4540 2.00000 8 -11.4375 2.00000 9 -10.6117 2.00000 10 -9.7714 2.00000 11 -9.6839 2.00000 12 -9.2685 2.00000 13 -8.8531 2.00000 14 -8.8343 2.00000 15 -8.4737 2.00000 16 -7.9902 2.00000 17 -7.9166 2.00000 18 -7.7475 2.00000 19 -7.1709 2.00000 20 -6.9403 2.00000 21 -6.6710 2.00000 22 -6.5833 2.00000 23 -6.3730 2.00009 24 -6.0911 2.03488 25 -5.9001 1.96446 26 -0.1155 0.00000 27 0.0818 0.00000 28 0.3812 0.00000 29 0.6311 0.00000 30 0.7589 0.00000 31 1.3372 0.00000 32 1.3617 0.00000 33 1.5235 0.00000 34 1.5298 0.00000 35 1.7980 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1923 2.00000 2 -23.9454 2.00000 3 -23.6658 2.00000 4 -23.3165 2.00000 5 -14.0691 2.00000 6 -13.4829 2.00000 7 -12.4546 2.00000 8 -11.4374 2.00000 9 -10.6123 2.00000 10 -9.7711 2.00000 11 -9.6830 2.00000 12 -9.2699 2.00000 13 -8.8536 2.00000 14 -8.8368 2.00000 15 -8.4740 2.00000 16 -7.9919 2.00000 17 -7.9151 2.00000 18 -7.7459 2.00000 19 -7.1727 2.00000 20 -6.9424 2.00000 21 -6.6744 2.00000 22 -6.5830 2.00000 23 -6.3742 2.00008 24 -6.0905 2.03510 25 -5.9035 1.97375 26 -0.0443 0.00000 27 0.3031 0.00000 28 0.3820 0.00000 29 0.5783 0.00000 30 0.8302 0.00000 31 0.9436 0.00000 32 1.2401 0.00000 33 1.4099 0.00000 34 1.5292 0.00000 35 1.6753 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.545E+02 0.183E+03 0.813E+02 0.575E+02 -.199E+03 -.917E+02 -.285E+01 0.171E+02 0.105E+02 0.824E-04 -.173E-02 -.762E-03 -.823E+02 -.696E+02 -.125E+02 0.719E+02 0.688E+02 0.284E+02 0.104E+02 0.732E+00 -.160E+02 0.931E-04 0.294E-03 -.351E-03 0.851E+02 0.669E+02 -.142E+03 -.866E+02 -.704E+02 0.153E+03 0.146E+01 0.341E+01 -.116E+02 -.264E-03 -.361E-03 0.114E-02 0.165E+03 -.995E+02 0.954E+02 -.200E+03 0.869E+02 -.108E+03 0.346E+02 0.127E+02 0.129E+02 -.486E-03 -.865E-04 -.336E-03 0.884E+02 0.156E+03 -.684E+01 -.905E+02 -.159E+03 0.666E+01 0.232E+01 0.259E+01 0.173E+00 0.395E-03 0.315E-03 0.336E-03 -.162E+03 0.651E+02 0.525E+02 0.165E+03 -.652E+02 -.538E+02 -.339E+01 -.167E+00 0.130E+01 -.168E-03 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3.26985 2.26475 5.63587 0.150712 -0.012553 -0.008032 6.00576 3.42645 4.66037 -0.158882 -0.267796 -0.021199 2.48590 5.21447 6.65045 0.059198 0.175927 -0.274713 5.58748 6.52367 4.40253 0.190523 0.284933 -0.149312 3.39158 1.15335 6.62642 -0.047391 0.091716 -0.037640 2.24635 1.97208 4.59881 -0.020698 -0.036885 -0.028720 6.45296 3.32462 3.24251 0.051168 -0.126088 0.044131 7.08792 3.11260 5.64461 -0.110970 -0.048643 -0.122697 1.34089 5.22062 7.58847 -0.045227 0.069371 0.044768 3.68957 5.95731 7.14918 -0.173180 -0.157898 0.084604 4.66614 7.28027 5.30583 0.057659 0.124222 -0.115955 5.14601 6.67582 2.97481 -0.044760 -0.101131 0.144961 6.98800 7.04943 4.49209 -0.135114 0.013442 0.082876 2.62914 6.60610 4.88478 -0.170138 -0.169354 0.043321 ----------------------------------------------------------------------------------- total drift: -0.024965 -0.016504 -0.003408 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3258932117 eV energy without entropy= -90.3462189137 energy(sigma->0) = -90.33266845 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.966 0.005 4.207 2 1.235 2.979 0.005 4.219 3 1.232 2.986 0.004 4.222 4 1.247 2.933 0.011 4.190 5 0.670 0.953 0.308 1.931 6 0.671 0.952 0.303 1.927 7 0.673 0.954 0.294 1.922 8 0.687 0.979 0.206 1.872 9 0.151 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.151 13 0.153 0.001 0.000 0.154 14 0.151 0.001 0.000 0.152 15 0.151 0.001 0.000 0.151 16 0.149 0.001 0.000 0.150 17 0.149 0.001 0.000 0.150 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.16 15.71 1.14 26.01 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 160.260 User time (sec): 159.412 System time (sec): 0.848 Elapsed time (sec): 160.491 Maximum memory used (kb): 899200. Average memory used (kb): N/A Minor page faults: 135035 Major page faults: 0 Voluntary context switches: 2959