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 00:57:20 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 0.471 0.223 0.491- 6 1.64 5 1.66 2 0.549 0.472 0.408- 6 1.63 8 1.63 3 0.325 0.353 0.679- 5 1.65 7 1.65 4 0.362 0.584 0.543- 7 1.65 8 1.70 5 0.330 0.223 0.578- 9 1.49 10 1.49 3 1.65 1 1.66 6 0.595 0.321 0.446- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.294 0.515 0.677- 14 1.49 13 1.49 3 1.65 4 1.65 8 0.497 0.622 0.447- 17 1.49 16 1.52 2 1.63 4 1.70 9 0.327 0.099 0.661- 5 1.49 10 0.215 0.230 0.484- 5 1.49 11 0.654 0.268 0.321- 6 1.48 12 0.692 0.327 0.559- 6 1.49 13 0.148 0.540 0.669- 7 1.49 14 0.356 0.572 0.799- 7 1.49 15 0.367 0.797 0.439- 16 0.504 0.679 0.306- 8 1.52 17 0.595 0.695 0.532- 8 1.49 18 0.330 0.751 0.491- 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) 0.470879090 0.223437360 0.490721840 0.548952230 0.472023650 0.407994400 0.325237370 0.352843690 0.679475300 0.361710510 0.583721470 0.542642400 0.330426150 0.223005230 0.578262680 0.595323520 0.320934300 0.445918750 0.294376910 0.514853700 0.676765400 0.496551600 0.621842050 0.446770100 0.327154500 0.099424400 0.661390440 0.214731180 0.230277040 0.484082480 0.653808460 0.267840260 0.320697520 0.691955920 0.327192100 0.559432790 0.147593250 0.540304450 0.669393980 0.355890030 0.572432680 0.799371930 0.367119880 0.797011550 0.439408770 0.503976340 0.678569590 0.306321780 0.594568660 0.695349460 0.531687550 0.329830510 0.751454980 0.490719890 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) 0.47087909 0.22343736 0.49072184 0.54895223 0.47202365 0.40799440 0.32523737 0.35284369 0.67947530 0.36171051 0.58372147 0.54264240 0.33042615 0.22300523 0.57826268 0.59532352 0.32093430 0.44591875 0.29437691 0.51485370 0.67676540 0.49655160 0.62184205 0.44677010 0.32715450 0.09942440 0.66139044 0.21473118 0.23027704 0.48408248 0.65380846 0.26784026 0.32069752 0.69195592 0.32719210 0.55943279 0.14759325 0.54030445 0.66939398 0.35589003 0.57243268 0.79937193 0.36711988 0.79701155 0.43940877 0.50397634 0.67856959 0.30632178 0.59456866 0.69534946 0.53168755 0.32983051 0.75145498 0.49071989 position of ions in cartesian coordinates (Angst): 4.70879090 2.23437360 4.90721840 5.48952230 4.72023650 4.07994400 3.25237370 3.52843690 6.79475300 3.61710510 5.83721470 5.42642400 3.30426150 2.23005230 5.78262680 5.95323520 3.20934300 4.45918750 2.94376910 5.14853700 6.76765400 4.96551600 6.21842050 4.46770100 3.27154500 0.99424400 6.61390440 2.14731180 2.30277040 4.84082480 6.53808460 2.67840260 3.20697520 6.91955920 3.27192100 5.59432790 1.47593250 5.40304450 6.69393980 3.55890030 5.72432680 7.99371930 3.67119880 7.97011550 4.39408770 5.03976340 6.78569590 3.06321780 5.94568660 6.95349460 5.31687550 3.29830510 7.51454980 4.90719890 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1348 Maximum index for augmentation-charges 4059 (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) : 0.3747504E+03 (-0.1430484E+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 = 1136.88370584 -Hartree energ DENC = -2928.15551610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.52449365 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00145078 eigenvalues EBANDS = -267.22569399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.75035661 eV energy without entropy = 374.75180739 energy(sigma->0) = 374.75084020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3711997E+03 (-0.3590929E+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 = 1136.88370584 -Hartree energ DENC = -2928.15551610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.52449365 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00863388 eigenvalues EBANDS = -638.43548540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.55064986 eV energy without entropy = 3.54201598 energy(sigma->0) = 3.54777190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9914308E+02 (-0.9881861E+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 = 1136.88370584 -Hartree energ DENC = -2928.15551610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.52449365 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01503871 eigenvalues EBANDS = -737.58497209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59243201 eV energy without entropy = -95.60747071 energy(sigma->0) = -95.59744491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4579298E+01 (-0.4568301E+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 = 1136.88370584 -Hartree energ DENC = -2928.15551610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.52449365 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01824132 eigenvalues EBANDS = -742.16747253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17172983 eV energy without entropy = -100.18997115 energy(sigma->0) = -100.17781027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9410130E-01 (-0.9406072E-01) number of electron 50.0000072 magnetization augmentation part 2.6997442 magnetization Broyden mixing: rms(total) = 0.22529E+01 rms(broyden)= 0.22520E+01 rms(prec ) = 0.27568E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -2928.15551610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.52449365 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01791724 eigenvalues EBANDS = -742.26124976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26583113 eV energy without entropy = -100.28374838 energy(sigma->0) = -100.27180355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) : 0.8596622E+01 (-0.3095685E+01) number of electron 50.0000062 magnetization augmentation part 2.1316057 magnetization Broyden mixing: rms(total) = 0.11728E+01 rms(broyden)= 0.11724E+01 rms(prec ) = 0.13039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1847 1.1847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3030.62517733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.23354626 PAW double counting = 3133.03181765 -3071.40722669 entropy T*S EENTRO = 0.02051481 eigenvalues EBANDS = -636.44154091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66920917 eV energy without entropy = -91.68972398 energy(sigma->0) = -91.67604744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8213550E+00 (-0.1708774E+00) number of electron 50.0000061 magnetization augmentation part 2.0419000 magnetization Broyden mixing: rms(total) = 0.48062E+00 rms(broyden)= 0.48055E+00 rms(prec ) = 0.58592E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2692 1.1256 1.4127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3057.36538739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.33235262 PAW double counting = 4801.64274556 -4740.13409774 entropy T*S EENTRO = 0.01802502 eigenvalues EBANDS = -610.86034926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84785416 eV energy without entropy = -90.86587918 energy(sigma->0) = -90.85386250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3811222E+00 (-0.5352723E-01) number of electron 50.0000061 magnetization augmentation part 2.0623323 magnetization Broyden mixing: rms(total) = 0.16602E+00 rms(broyden)= 0.16601E+00 rms(prec ) = 0.22799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.1872 1.1099 1.1099 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3073.08483451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.57397387 PAW double counting = 5535.42288707 -5473.91317322 entropy T*S EENTRO = 0.01477454 eigenvalues EBANDS = -595.99921670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46673192 eV energy without entropy = -90.48150647 energy(sigma->0) = -90.47165677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9131742E-01 (-0.1306274E-01) number of electron 50.0000061 magnetization augmentation part 2.0643013 magnetization Broyden mixing: rms(total) = 0.42027E-01 rms(broyden)= 0.42007E-01 rms(prec ) = 0.87330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5616 2.4248 1.0946 1.0946 1.6326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3089.59725757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58414556 PAW double counting = 5831.51458507 -5770.05742930 entropy T*S EENTRO = 0.01354424 eigenvalues EBANDS = -580.35185953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37541450 eV energy without entropy = -90.38895875 energy(sigma->0) = -90.37992925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1029596E-01 (-0.4682753E-02) number of electron 50.0000060 magnetization augmentation part 2.0542638 magnetization Broyden mixing: rms(total) = 0.30933E-01 rms(broyden)= 0.30920E-01 rms(prec ) = 0.54721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6496 2.4993 2.4993 0.9481 1.1506 1.1506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3099.59414551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97578985 PAW double counting = 5847.33332385 -5785.88914284 entropy T*S EENTRO = 0.01309945 eigenvalues EBANDS = -570.72290037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36511854 eV energy without entropy = -90.37821799 energy(sigma->0) = -90.36948503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.4598185E-02 (-0.1283118E-02) number of electron 50.0000060 magnetization augmentation part 2.0614876 magnetization Broyden mixing: rms(total) = 0.16350E-01 rms(broyden)= 0.16342E-01 rms(prec ) = 0.31253E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6115 2.7020 2.2343 0.9352 1.1436 1.1436 1.5106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3101.13271763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88599994 PAW double counting = 5757.41073017 -5695.91858827 entropy T*S EENTRO = 0.01287661 eigenvalues EBANDS = -569.14687459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36971673 eV energy without entropy = -90.38259334 energy(sigma->0) = -90.37400893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.2156176E-02 (-0.2489684E-03) number of electron 50.0000060 magnetization augmentation part 2.0616926 magnetization Broyden mixing: rms(total) = 0.12793E-01 rms(broyden)= 0.12793E-01 rms(prec ) = 0.22263E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7557 3.4654 2.6340 1.8071 0.9546 1.1164 1.1560 1.1560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3103.59638874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97182202 PAW double counting = 5777.08721256 -5715.59382762 entropy T*S EENTRO = 0.01269876 eigenvalues EBANDS = -566.77224692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37187290 eV energy without entropy = -90.38457167 energy(sigma->0) = -90.37610583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.4740226E-02 (-0.3595312E-03) number of electron 50.0000060 magnetization augmentation part 2.0572891 magnetization Broyden mixing: rms(total) = 0.70149E-02 rms(broyden)= 0.70075E-02 rms(prec ) = 0.11346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7360 3.9213 2.4930 2.2589 0.9586 1.0929 1.0929 1.0354 1.0354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3105.86690586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01302390 PAW double counting = 5785.47279153 -5723.98101035 entropy T*S EENTRO = 0.01257257 eigenvalues EBANDS = -564.54594196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37661313 eV energy without entropy = -90.38918570 energy(sigma->0) = -90.38080399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1728491E-02 (-0.4186115E-04) number of electron 50.0000060 magnetization augmentation part 2.0577585 magnetization Broyden mixing: rms(total) = 0.51963E-02 rms(broyden)= 0.51960E-02 rms(prec ) = 0.82405E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8595 4.8775 2.5646 2.5646 1.2282 1.2282 0.9195 1.0751 1.1390 1.1390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3106.25618126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01884467 PAW double counting = 5787.90566084 -5726.41182112 entropy T*S EENTRO = 0.01258710 eigenvalues EBANDS = -564.16628888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37834162 eV energy without entropy = -90.39092872 energy(sigma->0) = -90.38253732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.3336857E-02 (-0.8696358E-04) number of electron 50.0000060 magnetization augmentation part 2.0585789 magnetization Broyden mixing: rms(total) = 0.34626E-02 rms(broyden)= 0.34600E-02 rms(prec ) = 0.49967E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8825 5.8594 2.6799 2.4832 1.6717 1.0555 1.0555 0.9410 0.9410 1.0688 1.0688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3106.59610988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01845635 PAW double counting = 5786.76579233 -5725.27345201 entropy T*S EENTRO = 0.01264639 eigenvalues EBANDS = -563.82786869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38167848 eV energy without entropy = -90.39432487 energy(sigma->0) = -90.38589394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.7115522E-03 (-0.1233217E-04) number of electron 50.0000060 magnetization augmentation part 2.0590733 magnetization Broyden mixing: rms(total) = 0.28357E-02 rms(broyden)= 0.28353E-02 rms(prec ) = 0.39310E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8277 6.0364 2.7287 2.5504 1.7664 1.1040 1.1040 1.0097 1.0097 0.8851 0.9553 0.9553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3106.50768107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00819049 PAW double counting = 5782.97213776 -5721.47844647 entropy T*S EENTRO = 0.01263998 eigenvalues EBANDS = -563.90808776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38239003 eV energy without entropy = -90.39503002 energy(sigma->0) = -90.38660336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.4921288E-03 (-0.9364806E-05) number of electron 50.0000060 magnetization augmentation part 2.0592628 magnetization Broyden mixing: rms(total) = 0.13081E-02 rms(broyden)= 0.13067E-02 rms(prec ) = 0.20703E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0044 7.0622 3.3857 2.5357 2.2292 1.5674 1.0713 1.0713 1.1066 1.1066 0.9203 0.9984 0.9984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3106.48760600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00584027 PAW double counting = 5784.06440011 -5722.57053069 entropy T*S EENTRO = 0.01261646 eigenvalues EBANDS = -563.92645935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38288216 eV energy without entropy = -90.39549862 energy(sigma->0) = -90.38708765 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.6899415E-03 (-0.1021123E-04) number of electron 50.0000060 magnetization augmentation part 2.0588302 magnetization Broyden mixing: rms(total) = 0.80645E-03 rms(broyden)= 0.80579E-03 rms(prec ) = 0.10736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9669 7.2983 3.7403 2.5839 2.3126 1.5107 1.0188 1.0188 1.0792 1.0792 0.9204 0.9204 1.0438 1.0438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3106.46182295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00396147 PAW double counting = 5785.67818786 -5724.18522400 entropy T*S EENTRO = 0.01261404 eigenvalues EBANDS = -563.95014557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38357210 eV energy without entropy = -90.39618614 energy(sigma->0) = -90.38777678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.7214467E-04 (-0.5048652E-06) number of electron 50.0000060 magnetization augmentation part 2.0588858 magnetization Broyden mixing: rms(total) = 0.70521E-03 rms(broyden)= 0.70517E-03 rms(prec ) = 0.91077E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9988 7.5077 4.0494 2.4440 2.4440 1.0851 1.0851 1.5442 1.5442 1.1277 1.1277 1.1743 0.9266 0.9619 0.9619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3106.44107384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00252982 PAW double counting = 5785.27511992 -5723.78172071 entropy T*S EENTRO = 0.01261720 eigenvalues EBANDS = -563.96997367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38364425 eV energy without entropy = -90.39626145 energy(sigma->0) = -90.38784998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.8973513E-04 (-0.1455645E-05) number of electron 50.0000060 magnetization augmentation part 2.0589665 magnetization Broyden mixing: rms(total) = 0.55388E-03 rms(broyden)= 0.55366E-03 rms(prec ) = 0.72065E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9427 7.5932 4.2722 2.5624 2.5624 1.8306 1.1099 1.1099 1.1583 1.1583 1.0032 1.0032 0.9351 0.9351 0.9531 0.9531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3106.42667003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00229768 PAW double counting = 5784.92133696 -5723.42782126 entropy T*S EENTRO = 0.01262737 eigenvalues EBANDS = -563.98436173 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38373398 eV energy without entropy = -90.39636135 energy(sigma->0) = -90.38794310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.1163809E-04 (-0.3364672E-06) number of electron 50.0000060 magnetization augmentation part 2.0588950 magnetization Broyden mixing: rms(total) = 0.31869E-03 rms(broyden)= 0.31861E-03 rms(prec ) = 0.41821E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9665 7.6594 4.4561 2.6959 2.6959 1.8041 1.2653 1.2653 1.0480 1.0480 1.4625 1.1092 1.1092 0.9364 0.9364 0.9858 0.9858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3106.43601135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00294321 PAW double counting = 5785.07858526 -5723.58530599 entropy T*S EENTRO = 0.01262667 eigenvalues EBANDS = -563.97544046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38374562 eV energy without entropy = -90.39637229 energy(sigma->0) = -90.38795451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 397 total energy-change (2. order) :-0.1626449E-04 (-0.5441268E-06) number of electron 50.0000060 magnetization augmentation part 2.0588468 magnetization Broyden mixing: rms(total) = 0.19876E-03 rms(broyden)= 0.19843E-03 rms(prec ) = 0.25218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9647 7.8781 4.8904 2.8652 2.6029 2.1196 1.7376 1.1342 1.1342 1.0470 1.0470 1.0684 1.0684 1.0187 1.0187 0.9011 0.9344 0.9344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3106.43980999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00321465 PAW double counting = 5785.00401060 -5723.51081531 entropy T*S EENTRO = 0.01262248 eigenvalues EBANDS = -563.97184134 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38376188 eV energy without entropy = -90.39638436 energy(sigma->0) = -90.38796938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5412152E-05 (-0.1899353E-06) number of electron 50.0000060 magnetization augmentation part 2.0588468 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1136.88370584 -Hartree energ DENC = -3106.44403970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00345001 PAW double counting = 5784.91216881 -5723.41898599 entropy T*S EENTRO = 0.01262460 eigenvalues EBANDS = -563.96784205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38376730 eV energy without entropy = -90.39639189 energy(sigma->0) = -90.38797550 -------------------------------------------------------------------------------------------------------- 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 -79.5929 2 -79.4588 3 -79.7020 4 -79.6354 5 -93.1476 6 -92.9149 7 -93.2056 8 -93.3608 9 -39.7062 10 -39.6408 11 -39.4895 12 -39.4784 13 -39.7591 14 -39.7325 15 -40.7099 16 -39.6654 17 -39.7150 18 -41.1561 E-fermi : -5.5848 XC(G=0): -2.5698 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2433 2.00000 2 -23.7335 2.00000 3 -23.6465 2.00000 4 -23.1016 2.00000 5 -14.3009 2.00000 6 -13.0944 2.00000 7 -12.9701 2.00000 8 -11.2422 2.00000 9 -10.7375 2.00000 10 -9.9248 2.00000 11 -9.5740 2.00000 12 -9.2277 2.00000 13 -9.1154 2.00000 14 -8.8222 2.00000 15 -8.4508 2.00000 16 -8.4461 2.00000 17 -8.0145 2.00000 18 -7.4949 2.00000 19 -7.4254 2.00000 20 -7.0522 2.00000 21 -6.9219 2.00000 22 -6.4288 2.00000 23 -6.1701 2.00028 24 -6.0767 2.00277 25 -5.7533 2.00029 26 -0.0118 0.00000 27 0.2479 0.00000 28 0.4405 0.00000 29 0.6559 0.00000 30 0.8082 0.00000 31 1.3010 0.00000 32 1.4025 0.00000 33 1.4560 0.00000 34 1.5838 0.00000 35 1.7257 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2436 2.00000 2 -23.7341 2.00000 3 -23.6470 2.00000 4 -23.1021 2.00000 5 -14.3011 2.00000 6 -13.0947 2.00000 7 -12.9704 2.00000 8 -11.2427 2.00000 9 -10.7377 2.00000 10 -9.9240 2.00000 11 -9.5755 2.00000 12 -9.2282 2.00000 13 -9.1167 2.00000 14 -8.8219 2.00000 15 -8.4519 2.00000 16 -8.4461 2.00000 17 -8.0149 2.00000 18 -7.4957 2.00000 19 -7.4264 2.00000 20 -7.0531 2.00000 21 -6.9229 2.00000 22 -6.4295 2.00000 23 -6.1704 2.00028 24 -6.0775 2.00272 25 -5.7562 2.00649 26 0.1388 0.00000 27 0.2759 0.00000 28 0.4128 0.00000 29 0.6821 0.00000 30 0.7745 0.00000 31 0.9990 0.00000 32 1.3580 0.00000 33 1.4025 0.00000 34 1.5649 0.00000 35 1.7425 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2437 2.00000 2 -23.7340 2.00000 3 -23.6470 2.00000 4 -23.1021 2.00000 5 -14.2995 2.00000 6 -13.0995 2.00000 7 -12.9706 2.00000 8 -11.2318 2.00000 9 -10.7341 2.00000 10 -9.9407 2.00000 11 -9.5787 2.00000 12 -9.2381 2.00000 13 -9.1172 2.00000 14 -8.8227 2.00000 15 -8.4508 2.00000 16 -8.4146 2.00000 17 -8.0273 2.00000 18 -7.4861 2.00000 19 -7.4195 2.00000 20 -7.0585 2.00000 21 -6.9195 2.00000 22 -6.4348 2.00000 23 -6.1812 2.00021 24 -6.0883 2.00214 25 -5.7474 1.98665 26 0.0990 0.00000 27 0.3155 0.00000 28 0.4863 0.00000 29 0.5723 0.00000 30 0.9300 0.00000 31 1.2393 0.00000 32 1.2882 0.00000 33 1.4150 0.00000 34 1.6157 0.00000 35 1.6535 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2437 2.00000 2 -23.7341 2.00000 3 -23.6469 2.00000 4 -23.1021 2.00000 5 -14.3012 2.00000 6 -13.0947 2.00000 7 -12.9703 2.00000 8 -11.2426 2.00000 9 -10.7379 2.00000 10 -9.9252 2.00000 11 -9.5745 2.00000 12 -9.2283 2.00000 13 -9.1166 2.00000 14 -8.8224 2.00000 15 -8.4501 2.00000 16 -8.4464 2.00000 17 -8.0158 2.00000 18 -7.4956 2.00000 19 -7.4264 2.00000 20 -7.0534 2.00000 21 -6.9206 2.00000 22 -6.4297 2.00000 23 -6.1729 2.00026 24 -6.0773 2.00273 25 -5.7548 2.00355 26 0.1255 0.00000 27 0.2488 0.00000 28 0.4854 0.00000 29 0.6103 0.00000 30 0.8170 0.00000 31 0.8647 0.00000 32 1.3502 0.00000 33 1.5557 0.00000 34 1.6712 0.00000 35 1.6954 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2436 2.00000 2 -23.7341 2.00000 3 -23.6470 2.00000 4 -23.1021 2.00000 5 -14.2995 2.00000 6 -13.0996 2.00000 7 -12.9706 2.00000 8 -11.2317 2.00000 9 -10.7336 2.00000 10 -9.9396 2.00000 11 -9.5797 2.00000 12 -9.2382 2.00000 13 -9.1180 2.00000 14 -8.8220 2.00000 15 -8.4511 2.00000 16 -8.4143 2.00000 17 -8.0273 2.00000 18 -7.4859 2.00000 19 -7.4200 2.00000 20 -7.0587 2.00000 21 -6.9200 2.00000 22 -6.4342 2.00000 23 -6.1811 2.00021 24 -6.0880 2.00215 25 -5.7496 1.99196 26 0.2695 0.00000 27 0.3287 0.00000 28 0.5403 0.00000 29 0.5971 0.00000 30 0.8764 0.00000 31 0.9393 0.00000 32 1.3286 0.00000 33 1.4064 0.00000 34 1.4625 0.00000 35 1.6207 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2436 2.00000 2 -23.7341 2.00000 3 -23.6470 2.00000 4 -23.1020 2.00000 5 -14.2996 2.00000 6 -13.0995 2.00000 7 -12.9705 2.00000 8 -11.2318 2.00000 9 -10.7338 2.00000 10 -9.9408 2.00000 11 -9.5787 2.00000 12 -9.2384 2.00000 13 -9.1180 2.00000 14 -8.8225 2.00000 15 -8.4496 2.00000 16 -8.4146 2.00000 17 -8.0280 2.00000 18 -7.4860 2.00000 19 -7.4195 2.00000 20 -7.0586 2.00000 21 -6.9175 2.00000 22 -6.4347 2.00000 23 -6.1828 2.00020 24 -6.0882 2.00214 25 -5.7482 1.98860 26 0.2228 0.00000 27 0.3543 0.00000 28 0.4247 0.00000 29 0.6203 0.00000 30 0.9394 0.00000 31 0.9986 0.00000 32 1.2699 0.00000 33 1.4253 0.00000 34 1.5746 0.00000 35 1.6441 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2436 2.00000 2 -23.7339 2.00000 3 -23.6470 2.00000 4 -23.1022 2.00000 5 -14.3011 2.00000 6 -13.0947 2.00000 7 -12.9704 2.00000 8 -11.2427 2.00000 9 -10.7375 2.00000 10 -9.9240 2.00000 11 -9.5754 2.00000 12 -9.2285 2.00000 13 -9.1174 2.00000 14 -8.8218 2.00000 15 -8.4506 2.00000 16 -8.4459 2.00000 17 -8.0155 2.00000 18 -7.4957 2.00000 19 -7.4267 2.00000 20 -7.0536 2.00000 21 -6.9211 2.00000 22 -6.4294 2.00000 23 -6.1722 2.00026 24 -6.0772 2.00274 25 -5.7570 2.00822 26 0.1752 0.00000 27 0.2844 0.00000 28 0.5370 0.00000 29 0.6721 0.00000 30 0.8127 0.00000 31 0.9571 0.00000 32 1.2348 0.00000 33 1.3860 0.00000 34 1.5150 0.00000 35 1.6267 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2432 2.00000 2 -23.7337 2.00000 3 -23.6466 2.00000 4 -23.1017 2.00000 5 -14.2994 2.00000 6 -13.0993 2.00000 7 -12.9703 2.00000 8 -11.2313 2.00000 9 -10.7331 2.00000 10 -9.9393 2.00000 11 -9.5794 2.00000 12 -9.2381 2.00000 13 -9.1185 2.00000 14 -8.8214 2.00000 15 -8.4493 2.00000 16 -8.4140 2.00000 17 -8.0275 2.00000 18 -7.4854 2.00000 19 -7.4192 2.00000 20 -7.0584 2.00000 21 -6.9177 2.00000 22 -6.4337 2.00000 23 -6.1823 2.00020 24 -6.0872 2.00219 25 -5.7499 1.99275 26 0.3070 0.00000 27 0.3655 0.00000 28 0.5224 0.00000 29 0.6181 0.00000 30 0.9674 0.00000 31 1.0332 0.00000 32 1.2373 0.00000 33 1.2983 0.00000 34 1.5451 0.00000 35 1.5803 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.664 -16.741 -0.046 -0.019 0.007 0.057 0.024 -0.008 -16.741 20.541 0.058 0.025 -0.008 -0.073 -0.031 0.011 -0.046 0.058 -10.238 0.014 -0.041 12.645 -0.019 0.055 -0.019 0.025 0.014 -10.232 0.061 -0.019 12.637 -0.081 0.007 -0.008 -0.041 0.061 -10.320 0.055 -0.081 12.755 0.057 -0.073 12.645 -0.019 0.055 -15.536 0.026 -0.074 0.024 -0.031 -0.019 12.637 -0.081 0.026 -15.526 0.109 -0.008 0.011 0.055 -0.081 12.755 -0.074 0.109 -15.684 total augmentation occupancy for first ion, spin component: 1 3.000 0.567 0.160 0.065 -0.019 0.065 0.027 -0.008 0.567 0.139 0.149 0.063 -0.023 0.030 0.013 -0.004 0.160 0.149 2.273 -0.032 0.082 0.288 -0.020 0.056 0.065 0.063 -0.032 2.283 -0.113 -0.020 0.284 -0.082 -0.019 -0.023 0.082 -0.113 2.441 0.056 -0.083 0.402 0.065 0.030 0.288 -0.020 0.056 0.041 -0.006 0.016 0.027 0.013 -0.020 0.284 -0.083 -0.006 0.041 -0.023 -0.008 -0.004 0.056 -0.082 0.402 0.016 -0.023 0.074 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 50.50396 1295.20817 -208.83054 -63.39373 -101.92663 -736.04421 Hartree 784.25836 1716.33755 605.84529 -53.37114 -65.46534 -484.56637 E(xc) -204.57829 -203.81566 -204.84950 -0.12229 -0.21114 -0.66767 Local -1414.51492 -3568.16918 -986.16095 117.03999 162.85335 1198.42197 n-local 12.88851 14.40134 15.89423 1.35893 0.39213 0.26687 augment 7.87388 6.85181 7.80556 -0.20065 0.11104 0.72656 Kinetic 752.29768 732.54934 757.71256 -3.74984 4.74386 23.44983 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.7377678 0.8964272 -5.0502985 -2.4387212 0.4972559 1.5869845 in kB -5.9885669 1.4362354 -8.0914737 -3.9072638 0.7966921 2.5426306 external PRESSURE = -4.2146018 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 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.431E+02 0.197E+03 0.646E+02 0.457E+02 -.216E+03 -.725E+02 -.308E+01 0.187E+02 0.805E+01 0.546E-04 -.191E-03 0.353E-05 -.121E+03 -.373E+02 0.158E+03 0.122E+03 0.384E+02 -.175E+03 -.736E+00 -.140E+01 0.167E+02 0.346E-03 0.686E-04 -.598E-03 0.697E+02 0.683E+02 -.198E+03 -.645E+02 -.743E+02 0.218E+03 -.530E+01 0.611E+01 -.200E+02 -.222E-04 -.183E-03 0.869E-03 0.100E+03 -.130E+03 0.790E+01 -.110E+03 0.135E+03 -.161E+02 0.102E+02 -.515E+01 0.804E+01 0.147E-03 0.315E-03 0.139E-03 0.115E+03 0.145E+03 -.977E+01 -.118E+03 -.147E+03 0.950E+01 0.294E+01 0.179E+01 0.838E-01 -.284E-03 0.664E-03 0.878E-03 -.170E+03 0.752E+02 0.401E+02 0.174E+03 -.751E+02 -.406E+02 -.311E+01 -.220E+00 0.469E+00 0.978E-04 0.536E-03 -.279E-03 0.108E+03 -.847E+02 -.138E+03 -.110E+03 0.862E+02 0.141E+03 0.168E+01 -.156E+01 -.272E+01 -.191E-03 -.135E-02 0.940E-03 -.634E+02 -.166E+03 0.628E+02 0.708E+02 0.165E+03 -.642E+02 -.728E+01 -.570E-01 0.164E+01 0.863E-03 -.904E-04 -.598E-03 0.109E+02 0.422E+02 -.272E+02 -.109E+02 -.447E+02 0.290E+02 0.671E-01 0.264E+01 -.178E+01 -.362E-04 -.627E-05 0.343E-04 0.457E+02 0.150E+02 0.275E+02 -.481E+02 -.149E+02 -.295E+02 0.242E+01 -.152E+00 0.198E+01 -.316E-04 -.808E-05 0.385E-04 -.313E+02 0.224E+02 0.415E+02 0.327E+02 -.237E+02 -.443E+02 -.126E+01 0.110E+01 0.276E+01 0.285E-04 0.443E-06 -.599E-04 -.464E+02 0.693E+01 -.290E+02 0.485E+02 -.684E+01 0.313E+02 -.202E+01 -.134E+00 -.238E+01 0.424E-04 0.258E-04 0.166E-04 0.514E+02 -.146E+02 -.114E+02 -.544E+02 0.151E+02 0.112E+02 0.311E+01 -.543E+00 0.159E+00 -.457E-04 -.400E-04 0.905E-04 -.726E+01 -.238E+02 -.489E+02 0.855E+01 0.250E+02 0.515E+02 -.133E+01 -.122E+01 -.263E+01 -.193E-04 -.295E-04 0.650E-04 0.311E+01 -.393E+02 0.243E+02 -.157E+01 0.426E+02 -.272E+02 -.198E+01 -.290E+01 0.305E+01 -.373E-07 0.730E-04 0.290E-04 -.753E+01 -.285E+02 0.459E+02 0.714E+01 0.297E+02 -.482E+02 -.332E+00 -.102E+01 0.283E+01 0.564E-04 0.152E-04 -.393E-04 -.387E+02 -.338E+02 -.189E+02 0.407E+02 0.354E+02 0.207E+02 -.211E+01 -.154E+01 -.177E+01 0.122E-04 0.276E-04 -.233E-04 0.301E+02 -.314E+02 -.284E+01 -.324E+02 0.298E+02 0.541E+01 0.251E+01 0.265E+01 -.316E+01 0.718E-06 0.236E-03 -.384E-04 ----------------------------------------------------------------------------------------------- 0.564E+01 -.171E+02 -.112E+02 0.107E-12 -.426E-13 -.888E-14 -.563E+01 0.170E+02 0.112E+02 0.102E-02 0.598E-04 0.147E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70879 2.23437 4.90722 -0.412844 -0.018104 0.158215 5.48952 4.72024 4.07994 0.312964 -0.281721 -0.025195 3.25237 3.52844 6.79475 -0.096665 0.076037 0.065338 3.61711 5.83721 5.42642 0.254017 -0.268087 -0.120787 3.30426 2.23005 5.78263 0.218861 -0.034540 -0.179251 5.95324 3.20934 4.45919 0.275611 -0.142151 -0.010529 2.94377 5.14854 6.76765 0.264248 -0.028281 -0.297394 4.96552 6.21842 4.46770 0.033365 -0.631539 0.214905 3.27154 0.99424 6.61390 0.018599 0.074271 -0.052927 2.14731 2.30277 4.84082 0.055217 -0.044223 0.016885 6.53808 2.67840 3.20698 0.080085 -0.232002 0.028719 6.91956 3.27192 5.59433 0.049848 -0.045334 -0.032719 1.47593 5.40304 6.69394 0.070783 -0.042686 0.010742 3.55890 5.72433 7.99372 -0.033935 0.004196 -0.005907 3.67120 7.97012 4.39409 -0.444336 0.403789 0.205271 5.03976 6.78570 3.06322 -0.722970 0.142477 0.550832 5.94569 6.95349 5.31688 -0.138634 0.038444 0.065966 3.29831 7.51455 4.90720 0.215788 1.029457 -0.592166 ----------------------------------------------------------------------------------- total drift: 0.003671 -0.008761 0.004378 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3837672961 eV energy without entropy= -90.3963918945 energy(sigma->0) = -90.38797550 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.967 0.005 4.209 2 1.236 2.990 0.005 4.231 3 1.238 2.966 0.005 4.210 4 1.235 2.966 0.004 4.206 5 0.672 0.950 0.298 1.920 6 0.673 0.966 0.317 1.955 7 0.671 0.948 0.301 1.920 8 0.667 0.920 0.291 1.878 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.148 0.001 0.000 0.148 17 0.152 0.001 0.000 0.152 18 0.148 0.002 0.000 0.150 -------------------------------------------------- tot 9.15 15.68 1.23 26.06 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.373 User time (sec): 159.989 System time (sec): 1.384 Elapsed time (sec): 161.680 Maximum memory used (kb): 883452. Average memory used (kb): N/A Minor page faults: 133351 Major page faults: 0 Voluntary context switches: 5875