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 07:56:35 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 0.476 0.222 0.499- 6 1.64 5 1.64 2 0.591 0.456 0.428- 8 1.64 6 1.64 3 0.312 0.351 0.671- 5 1.64 7 1.64 4 0.350 0.557 0.501- 7 1.64 8 1.66 5 0.336 0.214 0.584- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.615 0.296 0.455- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.291 0.512 0.647- 13 1.48 14 1.49 4 1.64 3 1.64 8 0.497 0.590 0.431- 16 1.48 17 1.49 2 1.64 4 1.66 9 0.342 0.101 0.680- 5 1.48 10 0.225 0.195 0.486- 5 1.49 11 0.660 0.233 0.328- 6 1.48 12 0.717 0.284 0.562- 6 1.49 13 0.147 0.546 0.647- 7 1.48 14 0.365 0.580 0.757- 7 1.49 15 0.339 0.929 0.503- 18 0.75 16 0.471 0.635 0.292- 8 1.48 17 0.564 0.695 0.513- 8 1.49 18 0.311 0.876 0.549- 15 0.75 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) 0.476190320 0.221875910 0.499236200 0.590673570 0.456133060 0.427974050 0.312207770 0.350863250 0.670700890 0.350464960 0.556925340 0.500634420 0.335891560 0.213613210 0.583792440 0.615271400 0.296292050 0.454676670 0.291245750 0.512078800 0.646886060 0.497279260 0.590352130 0.430814480 0.342193450 0.101119700 0.679639090 0.224763400 0.195389870 0.486129220 0.659667380 0.232810060 0.328344000 0.717366190 0.284386540 0.562130090 0.147055700 0.546465930 0.646515270 0.364952190 0.579572000 0.757033740 0.339206900 0.928510320 0.503361330 0.470695280 0.634957630 0.291867020 0.564243920 0.695053980 0.512744100 0.310716850 0.876118070 0.548578660 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) 0.47619032 0.22187591 0.49923620 0.59067357 0.45613306 0.42797405 0.31220777 0.35086325 0.67070089 0.35046496 0.55692534 0.50063442 0.33589156 0.21361321 0.58379244 0.61527140 0.29629205 0.45467667 0.29124575 0.51207880 0.64688606 0.49727926 0.59035213 0.43081448 0.34219345 0.10111970 0.67963909 0.22476340 0.19538987 0.48612922 0.65966738 0.23281006 0.32834400 0.71736619 0.28438654 0.56213009 0.14705570 0.54646593 0.64651527 0.36495219 0.57957200 0.75703374 0.33920690 0.92851032 0.50336133 0.47069528 0.63495763 0.29186702 0.56424392 0.69505398 0.51274410 0.31071685 0.87611807 0.54857866 position of ions in cartesian coordinates (Angst): 4.76190320 2.21875910 4.99236200 5.90673570 4.56133060 4.27974050 3.12207770 3.50863250 6.70700890 3.50464960 5.56925340 5.00634420 3.35891560 2.13613210 5.83792440 6.15271400 2.96292050 4.54676670 2.91245750 5.12078800 6.46886060 4.97279260 5.90352130 4.30814480 3.42193450 1.01119700 6.79639090 2.24763400 1.95389870 4.86129220 6.59667380 2.32810060 3.28344000 7.17366190 2.84386540 5.62130090 1.47055700 5.46465930 6.46515270 3.64952190 5.79572000 7.57033740 3.39206900 9.28510320 5.03361330 4.70695280 6.34957630 2.91867020 5.64243920 6.95053980 5.12744100 3.10716850 8.76118070 5.48578660 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1351 Maximum index for augmentation-charges 4061 (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) : 0.3721405E+03 (-0.1432850E+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 = 1100.40842275 -Hartree energ DENC = -2890.58228015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19714820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00240025 eigenvalues EBANDS = -270.60522886 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.14047968 eV energy without entropy = 372.14287993 energy(sigma->0) = 372.14127977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3682315E+03 (-0.3564015E+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 = 1100.40842275 -Hartree energ DENC = -2890.58228015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19714820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00849276 eigenvalues EBANDS = -638.84764563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.90895592 eV energy without entropy = 3.90046316 energy(sigma->0) = 3.90612500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1004986E+03 (-0.1001581E+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 = 1100.40842275 -Hartree energ DENC = -2890.58228015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19714820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01503773 eigenvalues EBANDS = -739.35278828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.58964176 eV energy without entropy = -96.60467949 energy(sigma->0) = -96.59465434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4599523E+01 (-0.4588072E+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 = 1100.40842275 -Hartree energ DENC = -2890.58228015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19714820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01852739 eigenvalues EBANDS = -743.95580045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.18916427 eV energy without entropy = -101.20769166 energy(sigma->0) = -101.19534007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9122024E-01 (-0.9116360E-01) number of electron 50.0000144 magnetization augmentation part 2.6994964 magnetization Broyden mixing: rms(total) = 0.22772E+01 rms(broyden)= 0.22763E+01 rms(prec ) = 0.27791E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -2890.58228015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19714820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01822896 eigenvalues EBANDS = -744.04672226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28038451 eV energy without entropy = -101.29861347 energy(sigma->0) = -101.28646083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8668129E+01 (-0.3077075E+01) number of electron 50.0000121 magnetization augmentation part 2.1320741 magnetization Broyden mixing: rms(total) = 0.11926E+01 rms(broyden)= 0.11922E+01 rms(prec ) = 0.13248E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1953 1.1953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -2992.50198308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.02643322 PAW double counting = 3167.52754487 -3105.92278020 entropy T*S EENTRO = 0.02019171 eigenvalues EBANDS = -638.80523604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.61225558 eV energy without entropy = -92.63244729 energy(sigma->0) = -92.61898615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8653556E+00 (-0.1737583E+00) number of electron 50.0000118 magnetization augmentation part 2.0453475 magnetization Broyden mixing: rms(total) = 0.48047E+00 rms(broyden)= 0.48041E+00 rms(prec ) = 0.58402E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2808 1.1149 1.4466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3019.27223407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.21890254 PAW double counting = 4904.48315490 -4843.00939680 entropy T*S EENTRO = 0.01834829 eigenvalues EBANDS = -613.22924873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.74689994 eV energy without entropy = -91.76524823 energy(sigma->0) = -91.75301603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3757432E+00 (-0.5409702E-01) number of electron 50.0000119 magnetization augmentation part 2.0647869 magnetization Broyden mixing: rms(total) = 0.16218E+00 rms(broyden)= 0.16217E+00 rms(prec ) = 0.22125E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 2.1954 1.1130 1.1130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3034.92768882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.51625743 PAW double counting = 5685.32426054 -5623.86340156 entropy T*S EENTRO = 0.01627159 eigenvalues EBANDS = -598.48042991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37115678 eV energy without entropy = -91.38742838 energy(sigma->0) = -91.37658065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8183521E-01 (-0.1309660E-01) number of electron 50.0000119 magnetization augmentation part 2.0665902 magnetization Broyden mixing: rms(total) = 0.42069E-01 rms(broyden)= 0.42048E-01 rms(prec ) = 0.85152E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5763 2.4336 1.0967 1.0967 1.6782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3050.69008804 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51521195 PAW double counting = 5988.51713128 -5927.11094351 entropy T*S EENTRO = 0.01589674 eigenvalues EBANDS = -583.58010393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28932157 eV energy without entropy = -91.30521831 energy(sigma->0) = -91.29462049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) : 0.9102609E-02 (-0.4085685E-02) number of electron 50.0000119 magnetization augmentation part 2.0566116 magnetization Broyden mixing: rms(total) = 0.29044E-01 rms(broyden)= 0.29033E-01 rms(prec ) = 0.52627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6609 2.5048 2.5048 0.9601 1.1674 1.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3060.38156033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89178416 PAW double counting = 6001.60225246 -5940.20917731 entropy T*S EENTRO = 0.01650958 eigenvalues EBANDS = -574.24360147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28021896 eV energy without entropy = -91.29672855 energy(sigma->0) = -91.28572216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4485972E-02 (-0.1264554E-02) number of electron 50.0000119 magnetization augmentation part 2.0638228 magnetization Broyden mixing: rms(total) = 0.15109E-01 rms(broyden)= 0.15100E-01 rms(prec ) = 0.30144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6451 2.7733 1.9017 1.9017 0.9629 1.1655 1.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3062.02157511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81131589 PAW double counting = 5919.52773915 -5858.08774766 entropy T*S EENTRO = 0.01670494 eigenvalues EBANDS = -572.57471608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28470493 eV energy without entropy = -91.30140987 energy(sigma->0) = -91.29027325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2964765E-02 (-0.2725467E-03) number of electron 50.0000119 magnetization augmentation part 2.0625854 magnetization Broyden mixing: rms(total) = 0.86435E-02 rms(broyden)= 0.86427E-02 rms(prec ) = 0.17943E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8061 3.7195 2.5173 2.1205 1.1543 1.1543 0.9492 1.0275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3065.01211980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92099452 PAW double counting = 5945.60578671 -5884.16804374 entropy T*S EENTRO = 0.01655782 eigenvalues EBANDS = -569.69441916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28766970 eV energy without entropy = -91.30422752 energy(sigma->0) = -91.29318897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3744890E-02 (-0.1529719E-03) number of electron 50.0000119 magnetization augmentation part 2.0614597 magnetization Broyden mixing: rms(total) = 0.52395E-02 rms(broyden)= 0.52373E-02 rms(prec ) = 0.95375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7347 3.7345 2.3098 2.3098 0.9414 1.1401 1.1401 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3066.67193088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92844402 PAW double counting = 5938.81340243 -5877.37149952 entropy T*S EENTRO = 0.01657916 eigenvalues EBANDS = -568.04998375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29141459 eV energy without entropy = -91.30799375 energy(sigma->0) = -91.29694098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.3152417E-02 (-0.9354999E-04) number of electron 50.0000119 magnetization augmentation part 2.0626763 magnetization Broyden mixing: rms(total) = 0.48848E-02 rms(broyden)= 0.48825E-02 rms(prec ) = 0.75090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8796 5.2713 2.5783 2.3478 1.4829 1.1233 1.1233 0.9173 1.0361 1.0361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3066.94180563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92156658 PAW double counting = 5940.29356705 -5878.85174622 entropy T*S EENTRO = 0.01686375 eigenvalues EBANDS = -567.77658647 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29456700 eV energy without entropy = -91.31143076 energy(sigma->0) = -91.30018826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1634779E-02 (-0.4248031E-04) number of electron 50.0000119 magnetization augmentation part 2.0614708 magnetization Broyden mixing: rms(total) = 0.37559E-02 rms(broyden)= 0.37545E-02 rms(prec ) = 0.53648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8621 5.8400 2.7363 2.1501 2.0193 1.1372 1.1372 0.9457 0.9457 0.8549 0.8549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3067.35902228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93173842 PAW double counting = 5946.00351086 -5884.56556814 entropy T*S EENTRO = 0.01683571 eigenvalues EBANDS = -567.36727029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29620178 eV energy without entropy = -91.31303749 energy(sigma->0) = -91.30181369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.8171543E-03 (-0.1744128E-04) number of electron 50.0000119 magnetization augmentation part 2.0613312 magnetization Broyden mixing: rms(total) = 0.14361E-02 rms(broyden)= 0.14345E-02 rms(prec ) = 0.25422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9971 6.8430 3.1617 2.5385 1.9338 1.1801 1.1801 1.2245 0.9367 1.0159 0.9772 0.9772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3067.33526491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92582620 PAW double counting = 5943.98914012 -5882.55034091 entropy T*S EENTRO = 0.01674425 eigenvalues EBANDS = -567.38669762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29701894 eV energy without entropy = -91.31376319 energy(sigma->0) = -91.30260035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.9216657E-03 (-0.1811390E-04) number of electron 50.0000119 magnetization augmentation part 2.0616549 magnetization Broyden mixing: rms(total) = 0.19186E-02 rms(broyden)= 0.19177E-02 rms(prec ) = 0.24776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9867 7.0406 3.4458 2.5337 2.1897 1.5749 1.1439 1.1439 0.9181 0.9697 0.9697 0.9552 0.9552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3067.28503091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92289438 PAW double counting = 5943.64965971 -5882.20962468 entropy T*S EENTRO = 0.01666030 eigenvalues EBANDS = -567.43607334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29794060 eV energy without entropy = -91.31460090 energy(sigma->0) = -91.30349404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2134557E-03 (-0.2538845E-05) number of electron 50.0000119 magnetization augmentation part 2.0615460 magnetization Broyden mixing: rms(total) = 0.10344E-02 rms(broyden)= 0.10343E-02 rms(prec ) = 0.13074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0216 7.2734 3.8526 2.5147 2.5147 1.7676 1.0558 1.0558 1.1254 1.1254 1.0780 1.0780 0.9385 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3067.27328803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92153251 PAW double counting = 5942.16107842 -5880.72087737 entropy T*S EENTRO = 0.01670429 eigenvalues EBANDS = -567.44687782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29815406 eV energy without entropy = -91.31485835 energy(sigma->0) = -91.30372216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.1260405E-03 (-0.3397726E-05) number of electron 50.0000119 magnetization augmentation part 2.0614502 magnetization Broyden mixing: rms(total) = 0.34825E-03 rms(broyden)= 0.34711E-03 rms(prec ) = 0.46885E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0093 7.5343 4.2430 2.5345 2.5345 1.8991 1.0622 1.0622 1.2536 1.1287 1.1287 0.9004 0.9004 0.9742 0.9742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3067.25520375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92096349 PAW double counting = 5942.02194684 -5880.58157366 entropy T*S EENTRO = 0.01672848 eigenvalues EBANDS = -567.46471544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29828010 eV energy without entropy = -91.31500858 energy(sigma->0) = -91.30385626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3344162E-04 (-0.2193204E-06) number of electron 50.0000119 magnetization augmentation part 2.0614549 magnetization Broyden mixing: rms(total) = 0.24670E-03 rms(broyden)= 0.24666E-03 rms(prec ) = 0.32715E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0049 7.7375 4.5474 2.7067 2.4703 2.0200 1.0617 1.0617 1.0835 1.0835 1.1703 1.1703 1.0419 1.0419 0.9005 0.9762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3067.25266326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92117007 PAW double counting = 5942.34452825 -5880.90429488 entropy T*S EENTRO = 0.01672235 eigenvalues EBANDS = -567.46735000 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29831354 eV energy without entropy = -91.31503589 energy(sigma->0) = -91.30388766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.1811891E-04 (-0.1538193E-06) number of electron 50.0000119 magnetization augmentation part 2.0614539 magnetization Broyden mixing: rms(total) = 0.16928E-03 rms(broyden)= 0.16926E-03 rms(prec ) = 0.21861E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0260 7.8578 4.8128 2.8005 2.5233 1.9867 1.5443 1.5443 1.0686 1.0686 1.1398 1.1398 1.1284 0.9985 0.9985 0.9022 0.9022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3067.25752145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92153488 PAW double counting = 5942.38073183 -5880.94060873 entropy T*S EENTRO = 0.01671975 eigenvalues EBANDS = -567.46276188 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29833166 eV energy without entropy = -91.31505141 energy(sigma->0) = -91.30390491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.9212478E-05 (-0.9757436E-07) number of electron 50.0000119 magnetization augmentation part 2.0614539 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.40842275 -Hartree energ DENC = -3067.25749401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92151177 PAW double counting = 5942.31113837 -5880.87108223 entropy T*S EENTRO = 0.01671468 eigenvalues EBANDS = -567.46270340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29834087 eV energy without entropy = -91.31505556 energy(sigma->0) = -91.30391243 -------------------------------------------------------------------------------------------------------- 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 -79.7356 2 -79.7683 3 -79.6818 4 -79.7064 5 -93.0967 6 -93.1654 7 -93.0894 8 -93.1857 9 -39.6616 10 -39.6212 11 -39.6824 12 -39.6853 13 -39.6930 14 -39.6621 15 -40.5723 16 -39.7606 17 -39.7050 18 -40.5572 E-fermi : -5.7295 XC(G=0): -2.5781 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3549 2.00000 2 -23.8333 2.00000 3 -23.7931 2.00000 4 -23.2583 2.00000 5 -14.2932 2.00000 6 -13.0905 2.00000 7 -13.0306 2.00000 8 -11.0718 2.00000 9 -10.3478 2.00000 10 -9.6323 2.00000 11 -9.3703 2.00000 12 -9.3129 2.00000 13 -9.1998 2.00000 14 -9.0249 2.00000 15 -8.7323 2.00000 16 -8.6620 2.00000 17 -8.1469 2.00000 18 -7.6010 2.00000 19 -7.5490 2.00000 20 -7.2336 2.00000 21 -7.0570 2.00000 22 -6.8629 2.00000 23 -6.2371 2.00195 24 -6.1352 2.01457 25 -5.8864 1.97198 26 0.1788 0.00000 27 0.3633 0.00000 28 0.5233 0.00000 29 0.6102 0.00000 30 0.7855 0.00000 31 1.1997 0.00000 32 1.3876 0.00000 33 1.5048 0.00000 34 1.5676 0.00000 35 1.7998 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3554 2.00000 2 -23.8338 2.00000 3 -23.7935 2.00000 4 -23.2588 2.00000 5 -14.2934 2.00000 6 -13.0907 2.00000 7 -13.0311 2.00000 8 -11.0723 2.00000 9 -10.3463 2.00000 10 -9.6338 2.00000 11 -9.3706 2.00000 12 -9.3135 2.00000 13 -9.2019 2.00000 14 -9.0252 2.00000 15 -8.7314 2.00000 16 -8.6632 2.00000 17 -8.1470 2.00000 18 -7.6024 2.00000 19 -7.5503 2.00000 20 -7.2339 2.00000 21 -7.0580 2.00000 22 -6.8637 2.00000 23 -6.2374 2.00194 24 -6.1330 2.01510 25 -5.8925 1.98764 26 0.3085 0.00000 27 0.3371 0.00000 28 0.4964 0.00000 29 0.7471 0.00000 30 0.8146 0.00000 31 0.9432 0.00000 32 1.3418 0.00000 33 1.4738 0.00000 34 1.5297 0.00000 35 1.7742 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-204.99040 0.00970 -0.18668 -0.60213 Local -1855.24673 -3410.75874 -627.77922 153.71738 238.60810 1097.34844 n-local 14.63959 14.72645 15.69590 -0.51839 0.54523 1.04053 augment 7.49622 6.98159 7.95103 0.07521 0.18510 0.68213 Kinetic 747.87872 732.84418 762.07199 0.42912 7.54959 21.56529 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8466303 -1.6041195 -2.5170675 -0.2021802 0.1510192 -0.3284405 in kB -4.5608065 -2.5700839 -4.0327885 -0.3239285 0.2419595 -0.5262200 external PRESSURE = -3.7212263 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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3.50465 5.56925 5.00634 0.323733 0.140596 -0.269644 3.35892 2.13613 5.83792 -0.070972 -0.021086 -0.021700 6.15271 2.96292 4.54677 -0.040580 -0.019485 -0.024751 2.91246 5.12079 6.46886 -0.079216 0.036639 0.205971 4.97279 5.90352 4.30814 -0.337654 0.016014 0.170600 3.42193 1.01120 6.79639 0.052142 0.009471 0.085977 2.24763 1.95390 4.86129 0.024768 -0.007729 -0.009649 6.59667 2.32810 3.28344 0.055769 -0.013208 -0.055541 7.17366 2.84387 5.62130 -0.001868 -0.050925 0.036357 1.47056 5.46466 6.46515 -0.074280 -0.031151 0.028594 3.64952 5.79572 7.57034 0.009044 0.087639 0.002159 3.39207 9.28510 5.03361 0.029544 -0.028747 -0.094147 4.70695 6.34958 2.91867 0.011055 0.007639 -0.022811 5.64244 6.95054 5.12744 0.083899 -0.017576 -0.045540 3.10717 8.76118 5.48579 -0.032982 -0.081366 0.007878 ----------------------------------------------------------------------------------- total drift: -0.024216 0.016324 0.016910 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2983408731 eV energy without entropy= -91.3150555573 energy(sigma->0) = -91.30391243 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.982 0.004 4.220 2 1.233 2.984 0.005 4.222 3 1.239 2.971 0.005 4.216 4 1.239 2.964 0.005 4.209 5 0.674 0.960 0.309 1.943 6 0.671 0.957 0.311 1.940 7 0.675 0.965 0.308 1.949 8 0.673 0.954 0.303 1.930 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.75 1.25 26.17 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.361 User time (sec): 158.565 System time (sec): 0.796 Elapsed time (sec): 159.557 Maximum memory used (kb): 884948. Average memory used (kb): N/A Minor page faults: 148677 Major page faults: 0 Voluntary context switches: 3912