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 23:52:59 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 0.222 0.487- 5 1.64 6 1.65 2 0.541 0.468 0.408- 6 1.62 8 1.63 3 0.327 0.356 0.677- 7 1.64 5 1.64 4 0.365 0.589 0.550- 7 1.65 8 1.70 5 0.331 0.226 0.577- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.594 0.319 0.443- 11 1.48 12 1.49 2 1.62 1 1.65 7 0.295 0.517 0.681- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.499 0.620 0.450- 17 1.49 16 1.51 2 1.63 4 1.70 9 0.328 0.106 0.663- 5 1.48 10 0.216 0.232 0.483- 5 1.48 11 0.656 0.268 0.319- 6 1.48 12 0.689 0.334 0.557- 6 1.49 13 0.148 0.539 0.675- 7 1.49 14 0.350 0.570 0.809- 7 1.49 15 0.369 0.786 0.426- 16 0.505 0.681 0.312- 8 1.51 17 0.599 0.693 0.534- 8 1.49 18 0.328 0.746 0.480- 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) 0.468263950 0.221855260 0.486698330 0.541224340 0.468422950 0.407882060 0.327320960 0.355911680 0.677351870 0.365453250 0.589131080 0.550350220 0.330985680 0.225993880 0.576681540 0.594098150 0.319243250 0.443315750 0.295477330 0.517154790 0.680679740 0.499025680 0.619565500 0.450427890 0.327980170 0.106148980 0.663134550 0.216027660 0.231627510 0.482930460 0.656329360 0.267943140 0.318860100 0.689156310 0.334266930 0.557124880 0.148432990 0.539154610 0.675315530 0.349556160 0.569807700 0.808837760 0.369109070 0.786119550 0.425746550 0.504680250 0.681499640 0.312380420 0.598554900 0.692512390 0.533565370 0.328409930 0.746159140 0.479774980 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) 0.46826395 0.22185526 0.48669833 0.54122434 0.46842295 0.40788206 0.32732096 0.35591168 0.67735187 0.36545325 0.58913108 0.55035022 0.33098568 0.22599388 0.57668154 0.59409815 0.31924325 0.44331575 0.29547733 0.51715479 0.68067974 0.49902568 0.61956550 0.45042789 0.32798017 0.10614898 0.66313455 0.21602766 0.23162751 0.48293046 0.65632936 0.26794314 0.31886010 0.68915631 0.33426693 0.55712488 0.14843299 0.53915461 0.67531553 0.34955616 0.56980770 0.80883776 0.36910907 0.78611955 0.42574655 0.50468025 0.68149964 0.31238042 0.59855490 0.69251239 0.53356537 0.32840993 0.74615914 0.47977498 position of ions in cartesian coordinates (Angst): 4.68263950 2.21855260 4.86698330 5.41224340 4.68422950 4.07882060 3.27320960 3.55911680 6.77351870 3.65453250 5.89131080 5.50350220 3.30985680 2.25993880 5.76681540 5.94098150 3.19243250 4.43315750 2.95477330 5.17154790 6.80679740 4.99025680 6.19565500 4.50427890 3.27980170 1.06148980 6.63134550 2.16027660 2.31627510 4.82930460 6.56329360 2.67943140 3.18860100 6.89156310 3.34266930 5.57124880 1.48432990 5.39154610 6.75315530 3.49556160 5.69807700 8.08837760 3.69109070 7.86119550 4.25746550 5.04680250 6.81499640 3.12380420 5.98554900 6.92512390 5.33565370 3.28409930 7.46159140 4.79774980 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3762450E+03 (-0.1431513E+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 = 1152.79731133 -Hartree energ DENC = -2941.79287773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66429954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00525633 eigenvalues EBANDS = -268.14328502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.24500979 eV energy without entropy = 376.25026612 energy(sigma->0) = 376.24676190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3720271E+03 (-0.3597409E+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 = 1152.79731133 -Hartree energ DENC = -2941.79287773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66429954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00359570 eigenvalues EBANDS = -640.17922451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.21792232 eV energy without entropy = 4.21432662 energy(sigma->0) = 4.21672376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9979124E+02 (-0.9947005E+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 = 1152.79731133 -Hartree energ DENC = -2941.79287773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66429954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01618275 eigenvalues EBANDS = -739.98305560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.57332171 eV energy without entropy = -95.58950446 energy(sigma->0) = -95.57871596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4569480E+01 (-0.4558412E+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 = 1152.79731133 -Hartree energ DENC = -2941.79287773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66429954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01800142 eigenvalues EBANDS = -744.55435442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.14280186 eV energy without entropy = -100.16080329 energy(sigma->0) = -100.14880234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9397105E-01 (-0.9393086E-01) number of electron 50.0000061 magnetization augmentation part 2.7029957 magnetization Broyden mixing: rms(total) = 0.22691E+01 rms(broyden)= 0.22682E+01 rms(prec ) = 0.27714E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -2941.79287773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66429954 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01767314 eigenvalues EBANDS = -744.64799719 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23677292 eV energy without entropy = -100.25444605 energy(sigma->0) = -100.24266396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8638515E+01 (-0.3080226E+01) number of electron 50.0000050 magnetization augmentation part 2.1369288 magnetization Broyden mixing: rms(total) = 0.11826E+01 rms(broyden)= 0.11822E+01 rms(prec ) = 0.13144E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1929 1.1929 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3044.55357763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.38567274 PAW double counting = 3156.51189923 -3094.90115459 entropy T*S EENTRO = 0.02197417 eigenvalues EBANDS = -638.49553417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.59825772 eV energy without entropy = -91.62023189 energy(sigma->0) = -91.60558244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8483016E+00 (-0.1695704E+00) number of electron 50.0000050 magnetization augmentation part 2.0473200 magnetization Broyden mixing: rms(total) = 0.48129E+00 rms(broyden)= 0.48122E+00 rms(prec ) = 0.58643E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2744 1.1170 1.4319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3071.85651989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.52477702 PAW double counting = 4868.13948338 -4806.65647596 entropy T*S EENTRO = 0.02355902 eigenvalues EBANDS = -612.35724221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74995610 eV energy without entropy = -90.77351513 energy(sigma->0) = -90.75780911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3838821E+00 (-0.5287509E-01) number of electron 50.0000050 magnetization augmentation part 2.0666315 magnetization Broyden mixing: rms(total) = 0.16546E+00 rms(broyden)= 0.16544E+00 rms(prec ) = 0.22711E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.1867 1.1111 1.1111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3087.96075866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.78752700 PAW double counting = 5626.51980886 -5565.04181512 entropy T*S EENTRO = 0.02280864 eigenvalues EBANDS = -597.12610723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36607399 eV energy without entropy = -90.38888263 energy(sigma->0) = -90.37367687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9034616E-01 (-0.1305494E-01) number of electron 50.0000050 magnetization augmentation part 2.0691320 magnetization Broyden mixing: rms(total) = 0.42366E-01 rms(broyden)= 0.42346E-01 rms(prec ) = 0.87457E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5507 2.4011 1.0953 1.0953 1.6111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3104.41212193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78819545 PAW double counting = 5929.84497000 -5868.41835811 entropy T*S EENTRO = 0.02198377 eigenvalues EBANDS = -581.53285954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27572783 eV energy without entropy = -90.29771160 energy(sigma->0) = -90.28305575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9737043E-02 (-0.4309514E-02) number of electron 50.0000050 magnetization augmentation part 2.0595078 magnetization Broyden mixing: rms(total) = 0.30638E-01 rms(broyden)= 0.30626E-01 rms(prec ) = 0.55299E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6054 2.3984 2.3984 0.9411 1.1445 1.1445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3113.98495329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16147331 PAW double counting = 5945.14333365 -5883.72919840 entropy T*S EENTRO = 0.02195330 eigenvalues EBANDS = -572.31106189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26599078 eV energy without entropy = -90.28794408 energy(sigma->0) = -90.27330855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.4492711E-02 (-0.1165487E-02) number of electron 50.0000050 magnetization augmentation part 2.0661808 magnetization Broyden mixing: rms(total) = 0.15440E-01 rms(broyden)= 0.15430E-01 rms(prec ) = 0.32005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5524 2.6106 2.2717 0.9916 1.1161 1.1621 1.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3115.76498398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09433460 PAW double counting = 5861.37098537 -5799.91301285 entropy T*S EENTRO = 0.02291038 eigenvalues EBANDS = -570.51317956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27048349 eV energy without entropy = -90.29339388 energy(sigma->0) = -90.27812029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.1766713E-02 (-0.2796302E-03) number of electron 50.0000050 magnetization augmentation part 2.0656011 magnetization Broyden mixing: rms(total) = 0.12142E-01 rms(broyden)= 0.12141E-01 rms(prec ) = 0.23467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6431 2.9761 2.7162 1.2837 1.2837 0.9715 1.1351 1.1351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3118.14151651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17662378 PAW double counting = 5878.14459796 -5816.68695128 entropy T*S EENTRO = 0.02290846 eigenvalues EBANDS = -568.22037515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27225021 eV energy without entropy = -90.29515867 energy(sigma->0) = -90.27988636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.4413394E-02 (-0.2626398E-03) number of electron 50.0000050 magnetization augmentation part 2.0641166 magnetization Broyden mixing: rms(total) = 0.78516E-02 rms(broyden)= 0.78466E-02 rms(prec ) = 0.13427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6547 3.4733 2.4807 2.0716 0.9230 1.1041 1.1041 1.0405 1.0405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3120.04439208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19115078 PAW double counting = 5871.58733869 -5810.12218362 entropy T*S EENTRO = 0.02278723 eigenvalues EBANDS = -566.34382714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27666360 eV energy without entropy = -90.29945084 energy(sigma->0) = -90.28425935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1863443E-02 (-0.4284344E-04) number of electron 50.0000050 magnetization augmentation part 2.0638708 magnetization Broyden mixing: rms(total) = 0.54156E-02 rms(broyden)= 0.54152E-02 rms(prec ) = 0.92455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8028 4.7222 2.6180 2.2586 0.9468 1.0684 1.1866 1.1866 1.1189 1.1189 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3120.88579386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21660225 PAW double counting = 5881.98076756 -5820.51603379 entropy T*S EENTRO = 0.02309971 eigenvalues EBANDS = -565.52963145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27852704 eV energy without entropy = -90.30162676 energy(sigma->0) = -90.28622695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3294146E-02 (-0.1029822E-03) number of electron 50.0000050 magnetization augmentation part 2.0627913 magnetization Broyden mixing: rms(total) = 0.39815E-02 rms(broyden)= 0.39765E-02 rms(prec ) = 0.59110E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8401 5.5430 2.7053 2.1735 1.7096 1.1143 1.1143 0.9534 0.9534 1.0671 1.0671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3121.53323316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22594633 PAW double counting = 5883.45898205 -5821.99774801 entropy T*S EENTRO = 0.02357613 eigenvalues EBANDS = -564.89180705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28182119 eV energy without entropy = -90.30539732 energy(sigma->0) = -90.28967990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1459653E-02 (-0.2568736E-04) number of electron 50.0000050 magnetization augmentation part 2.0636927 magnetization Broyden mixing: rms(total) = 0.21928E-02 rms(broyden)= 0.21917E-02 rms(prec ) = 0.33635E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8230 5.9913 2.7418 2.3873 1.7675 1.0662 1.0662 1.0972 1.0972 0.9760 0.9760 0.8865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3121.44119090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21285435 PAW double counting = 5879.16959835 -5817.70606282 entropy T*S EENTRO = 0.02360511 eigenvalues EBANDS = -564.97454747 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28328084 eV energy without entropy = -90.30688596 energy(sigma->0) = -90.29114921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.5707177E-03 (-0.1153156E-04) number of electron 50.0000050 magnetization augmentation part 2.0638006 magnetization Broyden mixing: rms(total) = 0.13377E-02 rms(broyden)= 0.13359E-02 rms(prec ) = 0.21773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9108 6.4514 2.8695 2.2748 2.2748 1.6406 1.0706 1.0706 1.1251 1.1251 0.9468 1.0402 1.0402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3121.48343257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21368659 PAW double counting = 5880.80847816 -5819.34543524 entropy T*S EENTRO = 0.02355390 eigenvalues EBANDS = -564.93316493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28385156 eV energy without entropy = -90.30740546 energy(sigma->0) = -90.29170286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) :-0.7130782E-03 (-0.1305709E-04) number of electron 50.0000050 magnetization augmentation part 2.0637106 magnetization Broyden mixing: rms(total) = 0.12847E-02 rms(broyden)= 0.12838E-02 rms(prec ) = 0.17314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9366 7.3057 3.6421 2.6028 2.2145 1.0643 1.0643 1.4218 1.0196 1.0196 1.0523 1.0523 0.8996 0.8172 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3121.42037808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20939628 PAW double counting = 5880.61885515 -5819.15605427 entropy T*S EENTRO = 0.02362416 eigenvalues EBANDS = -564.99247041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28456464 eV energy without entropy = -90.30818880 energy(sigma->0) = -90.29243936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.5455308E-04 (-0.1436921E-05) number of electron 50.0000050 magnetization augmentation part 2.0637821 magnetization Broyden mixing: rms(total) = 0.10335E-02 rms(broyden)= 0.10334E-02 rms(prec ) = 0.13585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9081 7.3613 3.7999 2.6487 2.2123 1.5959 1.0985 1.0985 1.1125 1.1125 0.9322 0.9806 0.9806 0.8898 0.8898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3121.41812060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20885566 PAW double counting = 5880.50624453 -5819.04340034 entropy T*S EENTRO = 0.02366876 eigenvalues EBANDS = -564.99432972 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28461919 eV energy without entropy = -90.30828795 energy(sigma->0) = -90.29250878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 492 total energy-change (2. order) :-0.6865166E-04 (-0.2802672E-05) number of electron 50.0000050 magnetization augmentation part 2.0637625 magnetization Broyden mixing: rms(total) = 0.36661E-03 rms(broyden)= 0.36507E-03 rms(prec ) = 0.53698E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9310 7.5848 4.2706 2.6579 2.3440 1.8389 0.9976 0.9976 1.0960 1.0960 1.1237 1.1237 1.0086 1.0086 0.9474 0.8701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3121.42050890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20928630 PAW double counting = 5880.75533688 -5819.29268217 entropy T*S EENTRO = 0.02370606 eigenvalues EBANDS = -564.99228854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28468784 eV energy without entropy = -90.30839391 energy(sigma->0) = -90.29258986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.5160070E-04 (-0.7875588E-06) number of electron 50.0000050 magnetization augmentation part 2.0637078 magnetization Broyden mixing: rms(total) = 0.51846E-03 rms(broyden)= 0.51838E-03 rms(prec ) = 0.65790E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9168 7.7811 4.3515 2.5829 2.5829 1.8697 1.0921 1.0921 1.4215 1.1147 1.1147 0.9430 0.9430 1.0007 1.0007 0.8888 0.8888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3121.41903986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20941049 PAW double counting = 5880.90163993 -5819.43907431 entropy T*S EENTRO = 0.02372104 eigenvalues EBANDS = -564.99385926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28473945 eV energy without entropy = -90.30846048 energy(sigma->0) = -90.29264646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.2684116E-04 (-0.3082151E-06) number of electron 50.0000050 magnetization augmentation part 2.0637088 magnetization Broyden mixing: rms(total) = 0.51807E-03 rms(broyden)= 0.51805E-03 rms(prec ) = 0.66346E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9843 7.9751 4.8466 2.8566 2.6845 2.3059 1.7813 0.9753 0.9753 1.1038 1.1038 1.1189 1.1189 0.9431 1.0127 1.0127 0.9589 0.9589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3121.41759827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20937671 PAW double counting = 5880.73191091 -5819.26931564 entropy T*S EENTRO = 0.02375498 eigenvalues EBANDS = -564.99535750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28476629 eV energy without entropy = -90.30852127 energy(sigma->0) = -90.29268461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.9466468E-05 (-0.4092041E-06) number of electron 50.0000050 magnetization augmentation part 2.0637088 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.79731133 -Hartree energ DENC = -3121.42151253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20955114 PAW double counting = 5880.56170827 -5819.09910531 entropy T*S EENTRO = 0.02379639 eigenvalues EBANDS = -564.99167625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28477575 eV energy without entropy = -90.30857214 energy(sigma->0) = -90.29270788 -------------------------------------------------------------------------------------------------------- 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 -79.6448 2 -79.6156 3 -79.5812 4 -79.6251 5 -93.0133 6 -93.0597 7 -93.0948 8 -93.3844 9 -39.5871 10 -39.5612 11 -39.7172 12 -39.6589 13 -39.6223 14 -39.6272 15 -40.6099 16 -39.6381 17 -39.7895 18 -41.0223 E-fermi : -5.6653 XC(G=0): -2.5637 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3016 2.00000 2 -23.7543 2.00000 3 -23.7081 2.00000 4 -23.1427 2.00000 5 -14.3586 2.00000 6 -13.1089 2.00000 7 -13.0181 2.00000 8 -11.2648 2.00000 9 -10.7213 2.00000 10 -10.0519 2.00000 11 -9.5360 2.00000 12 -9.2299 2.00000 13 -9.1599 2.00000 14 -8.9685 2.00000 15 -8.4588 2.00000 16 -8.3515 2.00000 17 -8.0206 2.00000 18 -7.4706 2.00000 19 -7.4521 2.00000 20 -7.0401 2.00000 21 -6.9379 2.00000 22 -6.4844 2.00000 23 -6.1481 2.00337 24 -5.9745 2.05111 25 -5.8140 1.94828 26 0.0212 0.00000 27 0.2691 0.00000 28 0.4817 0.00000 29 0.6586 0.00000 30 0.8138 0.00000 31 1.3234 0.00000 32 1.3757 0.00000 33 1.5235 0.00000 34 1.5922 0.00000 35 1.6703 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3019 2.00000 2 -23.7548 2.00000 3 -23.7086 2.00000 4 -23.1433 2.00000 5 -14.3588 2.00000 6 -13.1093 2.00000 7 -13.0184 2.00000 8 -11.2653 2.00000 9 -10.7215 2.00000 10 -10.0515 2.00000 11 -9.5369 2.00000 12 -9.2307 2.00000 13 -9.1606 2.00000 14 -8.9685 2.00000 15 -8.4593 2.00000 16 -8.3521 2.00000 17 -8.0210 2.00000 18 -7.4715 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-.158E+01 0.164E+02 0.117E+02 0.662E-02 0.513E-03 -.417E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68264 2.21855 4.86698 0.364025 0.068916 -0.085015 5.41224 4.68423 4.07882 0.359230 -0.176875 -0.217005 3.27321 3.55912 6.77352 0.019125 -0.027917 0.060999 3.65453 5.89131 5.50350 0.329246 -0.282116 -0.018332 3.30986 2.25994 5.76682 -0.131063 -0.046466 0.089541 5.94098 3.19243 4.43316 -0.021102 -0.222520 0.117704 2.95477 5.17155 6.80680 0.115118 -0.127870 -0.085858 4.99026 6.19566 4.50428 -0.212572 -0.228085 0.196630 3.27980 1.06149 6.63135 0.001861 -0.145261 0.012846 2.16028 2.31628 4.82930 -0.095857 -0.011973 -0.042596 6.56329 2.67943 3.18860 0.031675 -0.226720 0.074945 6.89156 3.34267 5.57125 0.084964 -0.210169 0.012761 1.48433 5.39155 6.75316 0.007215 0.039632 -0.130379 3.49556 5.69808 8.08838 0.102649 0.052322 -0.073229 3.69109 7.86120 4.25747 -0.672280 0.463874 0.264928 5.04680 6.81500 3.12380 -0.518206 -0.028894 0.446147 5.98555 6.92512 5.33565 -0.007185 -0.043508 0.097966 3.28410 7.46159 4.79775 0.243158 1.153631 -0.722053 ----------------------------------------------------------------------------------- total drift: 0.012186 0.012245 0.004911 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2847757526 eV energy without entropy= -90.3085721426 energy(sigma->0) = -90.29270788 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.969 0.005 4.212 2 1.237 2.994 0.005 4.236 3 1.237 2.973 0.005 4.216 4 1.236 2.971 0.005 4.211 5 0.674 0.963 0.308 1.945 6 0.674 0.966 0.314 1.953 7 0.671 0.955 0.306 1.933 8 0.667 0.926 0.297 1.890 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.149 0.001 0.000 0.149 17 0.152 0.001 0.000 0.152 18 0.147 0.002 0.000 0.149 -------------------------------------------------- tot 9.15 15.72 1.25 26.13 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.806 User time (sec): 159.958 System time (sec): 0.848 Elapsed time (sec): 160.961 Maximum memory used (kb): 890644. Average memory used (kb): N/A Minor page faults: 156756 Major page faults: 0 Voluntary context switches: 2859