vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:40:36 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.242 0.472- 5 1.64 6 1.64 2 0.554 0.476 0.368- 6 1.65 8 1.65 3 0.333 0.379 0.659- 5 1.64 7 1.65 4 0.271 0.646 0.623- 18 0.95 7 1.66 5 0.328 0.250 0.558- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.600 0.331 0.431- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.267 0.515 0.725- 13 1.48 14 1.49 3 1.65 4 1.66 8 0.529 0.639 0.372- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.318 0.125 0.639- 5 1.49 10 0.214 0.262 0.463- 5 1.49 11 0.674 0.251 0.330- 6 1.49 12 0.685 0.350 0.553- 6 1.49 13 0.123 0.491 0.746- 7 1.48 14 0.342 0.535 0.854- 7 1.49 15 0.388 0.678 0.342- 8 1.49 16 0.615 0.705 0.270- 8 1.49 17 0.560 0.688 0.510- 8 1.50 18 0.342 0.709 0.617- 4 0.95 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) 0.467983570 0.242236060 0.471737330 0.554148980 0.475809490 0.367618420 0.333017880 0.378977390 0.658807700 0.271073940 0.645705220 0.623315140 0.328422820 0.249832280 0.557882770 0.600131340 0.331045710 0.431164710 0.267426930 0.515269170 0.725436760 0.528835500 0.639217820 0.372275800 0.317682890 0.125122790 0.639144850 0.213882880 0.261771290 0.462710720 0.673600010 0.250843710 0.329845350 0.684580450 0.350322640 0.552916960 0.122744190 0.490880670 0.745929710 0.341521240 0.534911130 0.853543830 0.388191030 0.678443860 0.341870350 0.614864200 0.704822010 0.269961810 0.560132760 0.688446090 0.510114230 0.341845520 0.708860620 0.616781560 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) 0.46798357 0.24223606 0.47173733 0.55414898 0.47580949 0.36761842 0.33301788 0.37897739 0.65880770 0.27107394 0.64570522 0.62331514 0.32842282 0.24983228 0.55788277 0.60013134 0.33104571 0.43116471 0.26742693 0.51526917 0.72543676 0.52883550 0.63921782 0.37227580 0.31768289 0.12512279 0.63914485 0.21388288 0.26177129 0.46271072 0.67360001 0.25084371 0.32984535 0.68458045 0.35032264 0.55291696 0.12274419 0.49088067 0.74592971 0.34152124 0.53491113 0.85354383 0.38819103 0.67844386 0.34187035 0.61486420 0.70482201 0.26996181 0.56013276 0.68844609 0.51011423 0.34184552 0.70886062 0.61678156 position of ions in cartesian coordinates (Angst): 4.67983570 2.42236060 4.71737330 5.54148980 4.75809490 3.67618420 3.33017880 3.78977390 6.58807700 2.71073940 6.45705220 6.23315140 3.28422820 2.49832280 5.57882770 6.00131340 3.31045710 4.31164710 2.67426930 5.15269170 7.25436760 5.28835500 6.39217820 3.72275800 3.17682890 1.25122790 6.39144850 2.13882880 2.61771290 4.62710720 6.73600010 2.50843710 3.29845350 6.84580450 3.50322640 5.52916960 1.22744190 4.90880670 7.45929710 3.41521240 5.34911130 8.53543830 3.88191030 6.78443860 3.41870350 6.14864200 7.04822010 2.69961810 5.60132760 6.88446090 5.10114230 3.41845520 7.08860620 6.16781560 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1341 Maximum index for augmentation-charges 4064 (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) : 0.3659499E+03 (-0.1429612E+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 = 865.00774255 -Hartree energ DENC = -2659.96848151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82287533 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00117837 eigenvalues EBANDS = -271.63586971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.94990628 eV energy without entropy = 365.95108465 energy(sigma->0) = 365.95029907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3629552E+03 (-0.3497693E+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 = 865.00774255 -Hartree energ DENC = -2659.96848151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82287533 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00297544 eigenvalues EBANDS = -634.59524451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.99468530 eV energy without entropy = 2.99170986 energy(sigma->0) = 2.99369348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9866118E+02 (-0.9831933E+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 = 865.00774255 -Hartree energ DENC = -2659.96848151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82287533 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02100056 eigenvalues EBANDS = -733.27445143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.66649651 eV energy without entropy = -95.68749707 energy(sigma->0) = -95.67349669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4495677E+01 (-0.4485664E+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 = 865.00774255 -Hartree energ DENC = -2659.96848151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82287533 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02702650 eigenvalues EBANDS = -737.77615421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16217334 eV energy without entropy = -100.18919985 energy(sigma->0) = -100.17118218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8863496E-01 (-0.8858093E-01) number of electron 50.0000015 magnetization augmentation part 2.6810958 magnetization Broyden mixing: rms(total) = 0.22156E+01 rms(broyden)= 0.22146E+01 rms(prec ) = 0.27280E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2659.96848151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82287533 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02655090 eigenvalues EBANDS = -737.86431356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25080830 eV energy without entropy = -100.27735919 energy(sigma->0) = -100.25965860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8641566E+01 (-0.3127239E+01) number of electron 50.0000015 magnetization augmentation part 2.1162575 magnetization Broyden mixing: rms(total) = 0.11637E+01 rms(broyden)= 0.11633E+01 rms(prec ) = 0.12968E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 1.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2763.00780267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59345357 PAW double counting = 3091.01865836 -3029.43739374 entropy T*S EENTRO = 0.01868047 eigenvalues EBANDS = -631.43773242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.60924268 eV energy without entropy = -91.62792315 energy(sigma->0) = -91.61546951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8051566E+00 (-0.1829224E+00) number of electron 50.0000015 magnetization augmentation part 2.0288439 magnetization Broyden mixing: rms(total) = 0.48268E+00 rms(broyden)= 0.48261E+00 rms(prec ) = 0.58957E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2564 1.1452 1.3676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2788.83691576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66200073 PAW double counting = 4690.59702911 -4629.12739452 entropy T*S EENTRO = 0.01750354 eigenvalues EBANDS = -606.75920290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80408606 eV energy without entropy = -90.82158960 energy(sigma->0) = -90.80992058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3809720E+00 (-0.5580862E-01) number of electron 50.0000015 magnetization augmentation part 2.0519523 magnetization Broyden mixing: rms(total) = 0.16915E+00 rms(broyden)= 0.16914E+00 rms(prec ) = 0.23026E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 2.2023 1.0994 1.0994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2803.66520701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89156950 PAW double counting = 5385.24382210 -5323.77650932 entropy T*S EENTRO = 0.01676036 eigenvalues EBANDS = -592.77644345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42311409 eV energy without entropy = -90.43987445 energy(sigma->0) = -90.42870087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8713612E-01 (-0.1394088E-01) number of electron 50.0000015 magnetization augmentation part 2.0551337 magnetization Broyden mixing: rms(total) = 0.43219E-01 rms(broyden)= 0.43195E-01 rms(prec ) = 0.85538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5097 2.3654 1.1050 1.1050 1.4636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2819.82975402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93477417 PAW double counting = 5689.18503992 -5627.77494838 entropy T*S EENTRO = 0.01657548 eigenvalues EBANDS = -577.51055888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33597797 eV energy without entropy = -90.35255345 energy(sigma->0) = -90.34150313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.5776556E-02 (-0.4503035E-02) number of electron 50.0000015 magnetization augmentation part 2.0445928 magnetization Broyden mixing: rms(total) = 0.31550E-01 rms(broyden)= 0.31537E-01 rms(prec ) = 0.54029E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5289 2.2612 2.2612 0.9034 1.1095 1.1095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2828.45025150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29774585 PAW double counting = 5722.09407549 -5660.69853411 entropy T*S EENTRO = 0.01646839 eigenvalues EBANDS = -569.23259927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33020141 eV energy without entropy = -90.34666980 energy(sigma->0) = -90.33569087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3723628E-02 (-0.6558074E-03) number of electron 50.0000015 magnetization augmentation part 2.0464020 magnetization Broyden mixing: rms(total) = 0.14726E-01 rms(broyden)= 0.14724E-01 rms(prec ) = 0.33292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5383 2.6581 1.9552 1.0838 1.0838 1.2244 1.2244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2829.59071865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25879251 PAW double counting = 5673.05405689 -5611.62837861 entropy T*S EENTRO = 0.01628804 eigenvalues EBANDS = -568.08685897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33392504 eV energy without entropy = -90.35021308 energy(sigma->0) = -90.33935439 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.3529508E-02 (-0.7258696E-03) number of electron 50.0000015 magnetization augmentation part 2.0509489 magnetization Broyden mixing: rms(total) = 0.12994E-01 rms(broyden)= 0.12984E-01 rms(prec ) = 0.23354E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5181 2.6679 2.5703 0.9497 1.1276 1.1276 1.0919 1.0919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2831.94756384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32452280 PAW double counting = 5668.84965346 -5607.40955611 entropy T*S EENTRO = 0.01613588 eigenvalues EBANDS = -565.81354048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33745455 eV energy without entropy = -90.35359043 energy(sigma->0) = -90.34283317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2642334E-02 (-0.1517358E-03) number of electron 50.0000015 magnetization augmentation part 2.0497574 magnetization Broyden mixing: rms(total) = 0.75194E-02 rms(broyden)= 0.75183E-02 rms(prec ) = 0.14760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6476 3.3202 2.4810 2.0990 0.9392 1.0898 1.0898 1.0810 1.0810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2832.87661697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31391588 PAW double counting = 5650.95792795 -5589.51516887 entropy T*S EENTRO = 0.01616144 eigenvalues EBANDS = -564.87921005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34009688 eV energy without entropy = -90.35625832 energy(sigma->0) = -90.34548403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3009764E-02 (-0.1386907E-03) number of electron 50.0000015 magnetization augmentation part 2.0484039 magnetization Broyden mixing: rms(total) = 0.57589E-02 rms(broyden)= 0.57559E-02 rms(prec ) = 0.92689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7076 4.3772 2.5278 2.2798 1.1279 1.1279 1.0529 0.9074 0.9837 0.9837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2834.33495604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34965582 PAW double counting = 5661.63432557 -5600.19180509 entropy T*S EENTRO = 0.01611324 eigenvalues EBANDS = -563.45933389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34310665 eV energy without entropy = -90.35921988 energy(sigma->0) = -90.34847772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2028999E-02 (-0.3138043E-04) number of electron 50.0000015 magnetization augmentation part 2.0475899 magnetization Broyden mixing: rms(total) = 0.42516E-02 rms(broyden)= 0.42506E-02 rms(prec ) = 0.64570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7601 5.0556 2.6402 2.3783 1.0677 1.0677 1.3858 1.0671 1.0671 0.9359 0.9359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2834.79997810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35949665 PAW double counting = 5664.84810152 -5603.40796931 entropy T*S EENTRO = 0.01606829 eigenvalues EBANDS = -563.00374845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34513564 eV energy without entropy = -90.36120393 energy(sigma->0) = -90.35049174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1502842E-02 (-0.7436309E-04) number of electron 50.0000015 magnetization augmentation part 2.0492621 magnetization Broyden mixing: rms(total) = 0.36292E-02 rms(broyden)= 0.36254E-02 rms(prec ) = 0.50255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8435 5.8181 2.9060 2.5598 1.7683 1.0182 1.0182 1.1379 1.1379 1.0742 0.9581 0.8815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2834.79971770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34851053 PAW double counting = 5660.78697760 -5599.34329583 entropy T*S EENTRO = 0.01602539 eigenvalues EBANDS = -562.99803222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34663849 eV energy without entropy = -90.36266387 energy(sigma->0) = -90.35198028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7355811E-03 (-0.1249846E-04) number of electron 50.0000015 magnetization augmentation part 2.0493199 magnetization Broyden mixing: rms(total) = 0.23967E-02 rms(broyden)= 0.23964E-02 rms(prec ) = 0.30897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8582 6.3986 2.9349 2.4042 2.2092 1.0340 1.0340 1.1485 1.1485 1.0737 1.0737 0.8955 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2834.84939774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34696435 PAW double counting = 5661.73193675 -5600.28826393 entropy T*S EENTRO = 0.01603581 eigenvalues EBANDS = -562.94754305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34737407 eV energy without entropy = -90.36340988 energy(sigma->0) = -90.35271934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2743739E-03 (-0.8227854E-05) number of electron 50.0000015 magnetization augmentation part 2.0491071 magnetization Broyden mixing: rms(total) = 0.95340E-03 rms(broyden)= 0.95227E-03 rms(prec ) = 0.13166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9172 6.8972 3.4649 2.4556 2.3556 1.4977 1.0456 1.0456 1.1318 1.1318 1.0562 1.0562 0.8924 0.8924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2834.81440595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34448906 PAW double counting = 5661.97307928 -5600.52928055 entropy T*S EENTRO = 0.01603932 eigenvalues EBANDS = -562.98046334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34764844 eV energy without entropy = -90.36368776 energy(sigma->0) = -90.35299488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 509 total energy-change (2. order) :-0.1694202E-03 (-0.2503651E-05) number of electron 50.0000015 magnetization augmentation part 2.0488424 magnetization Broyden mixing: rms(total) = 0.39682E-03 rms(broyden)= 0.39612E-03 rms(prec ) = 0.57948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9388 7.3577 3.9837 2.6686 2.2185 1.7464 1.0304 1.0304 1.1088 1.1088 1.0841 1.0841 0.9763 0.8727 0.8727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2834.83661177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34596495 PAW double counting = 5663.78517205 -5602.34187261 entropy T*S EENTRO = 0.01603700 eigenvalues EBANDS = -562.95940123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34781786 eV energy without entropy = -90.36385486 energy(sigma->0) = -90.35316353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.5177920E-04 (-0.8130337E-06) number of electron 50.0000015 magnetization augmentation part 2.0487113 magnetization Broyden mixing: rms(total) = 0.65282E-03 rms(broyden)= 0.65267E-03 rms(prec ) = 0.81623E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9896 7.5329 4.2724 2.5421 2.5421 2.1364 1.5352 1.0520 1.0520 1.1485 1.1485 1.0922 1.0922 0.8979 0.8998 0.8998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2834.84480018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34676443 PAW double counting = 5664.10457783 -5602.66152535 entropy T*S EENTRO = 0.01603661 eigenvalues EBANDS = -562.95181672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34786964 eV energy without entropy = -90.36390625 energy(sigma->0) = -90.35321518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) :-0.4990590E-04 (-0.8204366E-06) number of electron 50.0000015 magnetization augmentation part 2.0486918 magnetization Broyden mixing: rms(total) = 0.34859E-03 rms(broyden)= 0.34851E-03 rms(prec ) = 0.44710E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9827 7.7185 4.5912 2.8058 2.8058 2.0065 1.7281 1.0376 1.0376 1.1114 1.1114 1.0933 1.0933 0.8960 0.8960 0.8954 0.8954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2834.82739212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34611554 PAW double counting = 5662.96355162 -5601.52047340 entropy T*S EENTRO = 0.01603375 eigenvalues EBANDS = -562.96864868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34791955 eV energy without entropy = -90.36395330 energy(sigma->0) = -90.35326413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.5396478E-05 (-0.5955985E-06) number of electron 50.0000015 magnetization augmentation part 2.0486918 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.00774255 -Hartree energ DENC = -2834.81492243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34536827 PAW double counting = 5662.66280333 -5601.21950980 entropy T*S EENTRO = 0.01603049 eigenvalues EBANDS = -562.98058854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34792494 eV energy without entropy = -90.36395543 energy(sigma->0) = -90.35326844 -------------------------------------------------------------------------------------------------------- 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 -79.6180 2 -79.7121 3 -79.6338 4 -79.6979 5 -93.0913 6 -93.1098 7 -93.0443 8 -92.8582 9 -39.6250 10 -39.5934 11 -39.6159 12 -39.5870 13 -39.5628 14 -39.6773 15 -39.7298 16 -39.7555 17 -39.8634 18 -44.2538 E-fermi : -5.7494 XC(G=0): -2.6549 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2266 2.00000 2 -24.0182 2.00000 3 -23.6399 2.00000 4 -23.2989 2.00000 5 -14.0773 2.00000 6 -13.5122 2.00000 7 -12.7023 2.00000 8 -11.6410 2.00000 9 -10.5480 2.00000 10 -9.7797 2.00000 11 -9.4118 2.00000 12 -9.2833 2.00000 13 -8.9557 2.00000 14 -8.5543 2.00000 15 -8.4360 2.00000 16 -8.1814 2.00000 17 -7.8801 2.00000 18 -7.6255 2.00000 19 -7.1081 2.00000 20 -6.9120 2.00000 21 -6.7582 2.00000 22 -6.5207 2.00000 23 -6.3400 2.00024 24 -6.1562 2.01429 25 -5.9122 1.98722 26 -0.0410 0.00000 27 0.0306 0.00000 28 0.5632 0.00000 29 0.6496 0.00000 30 0.7124 0.00000 31 1.1680 0.00000 32 1.3561 0.00000 33 1.5429 0.00000 34 1.6207 0.00000 35 1.7296 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2272 2.00000 2 -24.0187 2.00000 3 -23.6404 2.00000 4 -23.2994 2.00000 5 -14.0775 2.00000 6 -13.5125 2.00000 7 -12.7028 2.00000 8 -11.6415 2.00000 9 -10.5476 2.00000 10 -9.7793 2.00000 11 -9.4143 2.00000 12 -9.2838 2.00000 13 -8.9557 2.00000 14 -8.5547 2.00000 15 -8.4355 2.00000 16 -8.1816 2.00000 17 -7.8814 2.00000 18 -7.6260 2.00000 19 -7.1103 2.00000 20 -6.9135 2.00000 21 -6.7591 2.00000 22 -6.5218 2.00000 23 -6.3422 2.00023 24 -6.1518 2.01538 25 -5.9165 1.99718 26 -0.0270 0.00000 27 0.1588 0.00000 28 0.5734 0.00000 29 0.6722 0.00000 30 0.7656 0.00000 31 0.9609 0.00000 32 1.3040 0.00000 33 1.4364 0.00000 34 1.6575 0.00000 35 1.6929 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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(eV) --------------------------------------------------- free energy TOTEN = -90.3479249431 eV energy without entropy= -90.3639554322 energy(sigma->0) = -90.35326844 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.973 0.005 4.215 2 1.231 2.973 0.004 4.208 3 1.234 2.976 0.004 4.214 4 1.241 2.961 0.010 4.212 5 0.671 0.956 0.307 1.934 6 0.669 0.952 0.304 1.926 7 0.671 0.952 0.296 1.918 8 0.685 0.973 0.202 1.860 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.151 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.159 0.006 0.000 0.166 -------------------------------------------------- tot 9.16 15.73 1.13 26.02 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 159.921 User time (sec): 159.125 System time (sec): 0.796 Elapsed time (sec): 160.039 Maximum memory used (kb): 894144. Average memory used (kb): N/A Minor page faults: 161653 Major page faults: 0 Voluntary context switches: 2289