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 01:28:09 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 0.467 0.235 0.490- 5 1.64 6 1.64 2 0.519 0.486 0.403- 6 1.63 8 1.66 3 0.321 0.356 0.682- 7 1.64 5 1.65 4 0.342 0.603 0.578- 18 0.97 7 1.65 5 0.328 0.228 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.583 0.341 0.442- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.278 0.513 0.701- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.531 0.652 0.400- 16 1.48 17 1.48 15 1.50 2 1.66 9 0.330 0.102 0.656- 5 1.49 10 0.211 0.232 0.486- 5 1.49 11 0.644 0.284 0.320- 6 1.48 12 0.684 0.352 0.551- 6 1.49 13 0.131 0.532 0.693- 7 1.49 14 0.342 0.560 0.827- 7 1.48 15 0.406 0.735 0.395- 8 1.50 16 0.594 0.683 0.270- 8 1.48 17 0.606 0.702 0.518- 8 1.48 18 0.291 0.678 0.543- 4 0.97 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) 0.467462770 0.235218100 0.490364670 0.519291810 0.486487430 0.403310860 0.321020050 0.355607220 0.681624250 0.342069940 0.602500280 0.578305720 0.328492120 0.228068190 0.577143690 0.583251310 0.341124660 0.441522800 0.278377420 0.513055230 0.701243040 0.530956590 0.652067210 0.400374420 0.330152970 0.101752960 0.655744410 0.210642070 0.232280890 0.485572050 0.643857890 0.283614200 0.319534680 0.683995890 0.352014270 0.551113270 0.130662010 0.531756240 0.692865920 0.342219310 0.559717830 0.826723870 0.406268170 0.735230350 0.394942530 0.594023260 0.682596070 0.270026160 0.606200410 0.701893300 0.517752830 0.291142120 0.677533520 0.542892810 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) 0.46746277 0.23521810 0.49036467 0.51929181 0.48648743 0.40331086 0.32102005 0.35560722 0.68162425 0.34206994 0.60250028 0.57830572 0.32849212 0.22806819 0.57714369 0.58325131 0.34112466 0.44152280 0.27837742 0.51305523 0.70124304 0.53095659 0.65206721 0.40037442 0.33015297 0.10175296 0.65574441 0.21064207 0.23228089 0.48557205 0.64385789 0.28361420 0.31953468 0.68399589 0.35201427 0.55111327 0.13066201 0.53175624 0.69286592 0.34221931 0.55971783 0.82672387 0.40626817 0.73523035 0.39494253 0.59402326 0.68259607 0.27002616 0.60620041 0.70189330 0.51775283 0.29114212 0.67753352 0.54289281 position of ions in cartesian coordinates (Angst): 4.67462770 2.35218100 4.90364670 5.19291810 4.86487430 4.03310860 3.21020050 3.55607220 6.81624250 3.42069940 6.02500280 5.78305720 3.28492120 2.28068190 5.77143690 5.83251310 3.41124660 4.41522800 2.78377420 5.13055230 7.01243040 5.30956590 6.52067210 4.00374420 3.30152970 1.01752960 6.55744410 2.10642070 2.32280890 4.85572050 6.43857890 2.83614200 3.19534680 6.83995890 3.52014270 5.51113270 1.30662010 5.31756240 6.92865920 3.42219310 5.59717830 8.26723870 4.06268170 7.35230350 3.94942530 5.94023260 6.82596070 2.70026160 6.06200410 7.01893300 5.17752830 2.91142120 6.77533520 5.42892810 -------------------------------------------------------------------------------------------------------- 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 1341 Maximum index for augmentation-charges 4054 (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) : 0.3703132E+03 (-0.1431397E+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 = 1043.69572652 -Hartree energ DENC = -2836.64785047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20524155 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00056113 eigenvalues EBANDS = -269.66527095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.31322575 eV energy without entropy = 370.31266462 energy(sigma->0) = 370.31303871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3663510E+03 (-0.3543905E+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 = 1043.69572652 -Hartree energ DENC = -2836.64785047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20524155 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00255702 eigenvalues EBANDS = -636.01831174 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.96218086 eV energy without entropy = 3.95962383 energy(sigma->0) = 3.96132852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9931204E+02 (-0.9899201E+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 = 1043.69572652 -Hartree energ DENC = -2836.64785047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20524155 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02509244 eigenvalues EBANDS = -735.35288442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.34985640 eV energy without entropy = -95.37494884 energy(sigma->0) = -95.35822055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4510080E+01 (-0.4499446E+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 = 1043.69572652 -Hartree energ DENC = -2836.64785047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20524155 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03759199 eigenvalues EBANDS = -739.87546430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.85993673 eV energy without entropy = -99.89752873 energy(sigma->0) = -99.87246740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8804902E-01 (-0.8800899E-01) number of electron 50.0000011 magnetization augmentation part 2.6663968 magnetization Broyden mixing: rms(total) = 0.22190E+01 rms(broyden)= 0.22180E+01 rms(prec ) = 0.27277E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -2836.64785047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20524155 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03686599 eigenvalues EBANDS = -739.96278732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.94798576 eV energy without entropy = -99.98485175 energy(sigma->0) = -99.96027442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8519815E+01 (-0.2991785E+01) number of electron 50.0000011 magnetization augmentation part 2.1128732 magnetization Broyden mixing: rms(total) = 0.11624E+01 rms(broyden)= 0.11620E+01 rms(prec ) = 0.12990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1803 1.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -2939.07002747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.84951525 PAW double counting = 3103.07919136 -3041.48083253 entropy T*S EENTRO = 0.02473482 eigenvalues EBANDS = -634.16163001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42817087 eV energy without entropy = -91.45290569 energy(sigma->0) = -91.43641581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8596654E+00 (-0.1745205E+00) number of electron 50.0000011 magnetization augmentation part 2.0259607 magnetization Broyden mixing: rms(total) = 0.47999E+00 rms(broyden)= 0.47993E+00 rms(prec ) = 0.58904E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2730 1.1258 1.4202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -2966.18555873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.96451199 PAW double counting = 4731.60755308 -4670.13187442 entropy T*S EENTRO = 0.02313639 eigenvalues EBANDS = -608.17715154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56850551 eV energy without entropy = -90.59164190 energy(sigma->0) = -90.57621764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3992450E+00 (-0.5607759E-01) number of electron 50.0000011 magnetization augmentation part 2.0471507 magnetization Broyden mixing: rms(total) = 0.16417E+00 rms(broyden)= 0.16416E+00 rms(prec ) = 0.22951E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 2.1829 1.1079 1.1079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -2982.06765579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.22433355 PAW double counting = 5456.11196548 -5394.64362283 entropy T*S EENTRO = 0.02045117 eigenvalues EBANDS = -593.14560978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16926049 eV energy without entropy = -90.18971166 energy(sigma->0) = -90.17607754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9485830E-01 (-0.1322420E-01) number of electron 50.0000011 magnetization augmentation part 2.0507987 magnetization Broyden mixing: rms(total) = 0.44542E-01 rms(broyden)= 0.44518E-01 rms(prec ) = 0.93000E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5285 2.3957 1.1089 1.1089 1.5005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -2998.27987295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22236446 PAW double counting = 5739.68902190 -5678.27225905 entropy T*S EENTRO = 0.01571322 eigenvalues EBANDS = -577.78024748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07440218 eV energy without entropy = -90.09011540 energy(sigma->0) = -90.07963992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.1017485E-01 (-0.6055204E-02) number of electron 50.0000010 magnetization augmentation part 2.0390625 magnetization Broyden mixing: rms(total) = 0.35963E-01 rms(broyden)= 0.35946E-01 rms(prec ) = 0.61708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5492 2.2508 2.2508 0.9410 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -3007.79978565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61015840 PAW double counting = 5773.98860704 -5712.58625389 entropy T*S EENTRO = 0.01285952 eigenvalues EBANDS = -568.62069047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06422733 eV energy without entropy = -90.07708685 energy(sigma->0) = -90.06851384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3891648E-02 (-0.1600156E-02) number of electron 50.0000011 magnetization augmentation part 2.0458808 magnetization Broyden mixing: rms(total) = 0.14852E-01 rms(broyden)= 0.14845E-01 rms(prec ) = 0.35880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5370 2.5374 2.2122 0.9636 1.1641 1.1724 1.1724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -3008.39138261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50611690 PAW double counting = 5700.46494644 -5639.01570605 entropy T*S EENTRO = 0.01270202 eigenvalues EBANDS = -567.97567338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06811898 eV energy without entropy = -90.08082100 energy(sigma->0) = -90.07235298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.1425383E-02 (-0.5650956E-03) number of electron 50.0000010 magnetization augmentation part 2.0467140 magnetization Broyden mixing: rms(total) = 0.14918E-01 rms(broyden)= 0.14914E-01 rms(prec ) = 0.26612E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5487 2.6813 2.6813 0.9404 1.1913 1.1913 1.0776 1.0776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -3011.53186296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61244514 PAW double counting = 5711.10608823 -5649.65145026 entropy T*S EENTRO = 0.01242780 eigenvalues EBANDS = -564.94807003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06954436 eV energy without entropy = -90.08197216 energy(sigma->0) = -90.07368696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3008653E-02 (-0.2935079E-03) number of electron 50.0000010 magnetization augmentation part 2.0439938 magnetization Broyden mixing: rms(total) = 0.79257E-02 rms(broyden)= 0.79227E-02 rms(prec ) = 0.15918E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7166 3.7918 2.4017 2.3429 0.9387 1.0949 1.0949 1.0340 1.0340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -3012.94813024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62919903 PAW double counting = 5706.81725500 -5645.36129875 entropy T*S EENTRO = 0.01218991 eigenvalues EBANDS = -563.55264568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07255301 eV energy without entropy = -90.08474293 energy(sigma->0) = -90.07661632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.4318211E-02 (-0.1638546E-03) number of electron 50.0000010 magnetization augmentation part 2.0430758 magnetization Broyden mixing: rms(total) = 0.73118E-02 rms(broyden)= 0.73094E-02 rms(prec ) = 0.10573E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7028 4.3656 2.4144 2.4144 1.1735 1.1735 1.0549 0.8881 0.9204 0.9204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -3014.55239309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66785353 PAW double counting = 5720.05127227 -5658.59359188 entropy T*S EENTRO = 0.01211469 eigenvalues EBANDS = -561.99300446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07687122 eV energy without entropy = -90.08898591 energy(sigma->0) = -90.08090945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1876868E-02 (-0.2481142E-04) number of electron 50.0000010 magnetization augmentation part 2.0427855 magnetization Broyden mixing: rms(total) = 0.45891E-02 rms(broyden)= 0.45887E-02 rms(prec ) = 0.71202E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8387 5.6662 2.6997 2.1370 1.6750 1.0851 1.0851 1.1416 1.1416 0.9352 0.8205 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -3014.80323644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66766019 PAW double counting = 5715.44834456 -5653.99196951 entropy T*S EENTRO = 0.01213103 eigenvalues EBANDS = -561.74255563 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07874809 eV energy without entropy = -90.09087912 energy(sigma->0) = -90.08279177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.2100177E-02 (-0.9245640E-04) number of electron 50.0000010 magnetization augmentation part 2.0442718 magnetization Broyden mixing: rms(total) = 0.38380E-02 rms(broyden)= 0.38339E-02 rms(prec ) = 0.52736E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8466 5.9710 2.8655 2.3767 1.7173 1.1208 1.1208 1.1603 1.1603 0.9541 0.9332 0.9332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -3014.72883937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65037743 PAW double counting = 5708.76370997 -5647.30502467 entropy T*S EENTRO = 0.01217470 eigenvalues EBANDS = -561.80412404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08084827 eV energy without entropy = -90.09302297 energy(sigma->0) = -90.08490650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.8823083E-03 (-0.2510422E-04) number of electron 50.0000010 magnetization augmentation part 2.0440976 magnetization Broyden mixing: rms(total) = 0.14671E-02 rms(broyden)= 0.14661E-02 rms(prec ) = 0.20669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9250 6.5191 3.4498 2.4978 2.1196 1.1084 1.1084 1.3568 1.1582 1.1582 0.8923 0.8660 0.8660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -3014.76062743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65048752 PAW double counting = 5712.11527128 -5650.65761291 entropy T*S EENTRO = 0.01214637 eigenvalues EBANDS = -561.77227311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08173058 eV energy without entropy = -90.09387695 energy(sigma->0) = -90.08577937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.4645208E-03 (-0.7153910E-05) number of electron 50.0000010 magnetization augmentation part 2.0440972 magnetization Broyden mixing: rms(total) = 0.99429E-03 rms(broyden)= 0.99389E-03 rms(prec ) = 0.12860E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9430 7.0835 3.7234 2.5145 2.3801 1.5667 1.0901 1.0901 1.0932 1.0932 0.9395 0.9395 0.8727 0.8727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -3014.75141000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64824854 PAW double counting = 5711.84800038 -5650.39043875 entropy T*S EENTRO = 0.01215166 eigenvalues EBANDS = -561.77962465 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08219510 eV energy without entropy = -90.09434676 energy(sigma->0) = -90.08624565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1512502E-03 (-0.1879573E-05) number of electron 50.0000010 magnetization augmentation part 2.0439637 magnetization Broyden mixing: rms(total) = 0.36503E-03 rms(broyden)= 0.36487E-03 rms(prec ) = 0.53675E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0272 7.5378 4.2000 2.6234 2.2159 2.2159 1.4945 1.0992 1.0992 1.1308 1.1308 0.9632 0.9632 0.8537 0.8537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -3014.74764307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64848563 PAW double counting = 5712.95321422 -5651.49578561 entropy T*S EENTRO = 0.01215402 eigenvalues EBANDS = -561.78364926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08234635 eV energy without entropy = -90.09450037 energy(sigma->0) = -90.08639769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 430 total energy-change (2. order) :-0.1018483E-03 (-0.1381573E-05) number of electron 50.0000010 magnetization augmentation part 2.0438394 magnetization Broyden mixing: rms(total) = 0.34595E-03 rms(broyden)= 0.34580E-03 rms(prec ) = 0.41899E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9915 7.6498 4.4754 2.8186 2.4162 2.0763 1.4712 1.1047 1.1047 1.1197 1.1197 0.8777 0.9105 0.9105 0.9085 0.9085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -3014.75608247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64942727 PAW double counting = 5713.95059069 -5652.49321789 entropy T*S EENTRO = 0.01215182 eigenvalues EBANDS = -561.77619534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08244820 eV energy without entropy = -90.09460002 energy(sigma->0) = -90.08649880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1603211E-04 (-0.2494577E-06) number of electron 50.0000010 magnetization augmentation part 2.0438134 magnetization Broyden mixing: rms(total) = 0.35293E-03 rms(broyden)= 0.35290E-03 rms(prec ) = 0.42266E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9628 7.7030 4.5368 2.7725 2.3973 1.9344 1.0959 1.0959 1.3727 1.3727 1.1769 1.1769 1.2316 0.9298 0.9298 0.8861 0.7921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -3014.75258046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64925583 PAW double counting = 5713.71108317 -5652.25365601 entropy T*S EENTRO = 0.01215138 eigenvalues EBANDS = -561.77959585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08246423 eV energy without entropy = -90.09461561 energy(sigma->0) = -90.08651469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.1154821E-04 (-0.2264675E-06) number of electron 50.0000010 magnetization augmentation part 2.0438659 magnetization Broyden mixing: rms(total) = 0.16527E-03 rms(broyden)= 0.16519E-03 rms(prec ) = 0.21603E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9686 7.8918 4.8487 2.8957 2.5633 2.2246 1.7499 1.1075 1.1075 1.1108 1.1108 1.0612 1.0612 1.0231 1.0231 0.9496 0.9051 0.8326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -3014.74597364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64879038 PAW double counting = 5713.05584759 -5651.59830101 entropy T*S EENTRO = 0.01215257 eigenvalues EBANDS = -561.78586938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08247578 eV energy without entropy = -90.09462835 energy(sigma->0) = -90.08652663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3008640E-05 (-0.9165962E-07) number of electron 50.0000010 magnetization augmentation part 2.0438659 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1043.69572652 -Hartree energ DENC = -3014.74462723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64871068 PAW double counting = 5712.98233945 -5651.52473547 entropy T*S EENTRO = 0.01215332 eigenvalues EBANDS = -561.78719724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08247879 eV energy without entropy = -90.09463211 energy(sigma->0) = -90.08652989 -------------------------------------------------------------------------------------------------------- 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 -79.5939 2 -79.4339 3 -79.7501 4 -79.8728 5 -93.1387 6 -92.9356 7 -93.1418 8 -92.5658 9 -39.6963 10 -39.6439 11 -39.4493 12 -39.4906 13 -39.8205 14 -39.7101 15 -39.5014 16 -39.2955 17 -39.5348 18 -44.1534 E-fermi : -5.5906 XC(G=0): -2.6180 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4397 2.00000 2 -23.9865 2.00000 3 -23.6198 2.00000 4 -23.2357 2.00000 5 -14.0652 2.00000 6 -13.2916 2.00000 7 -12.6907 2.00000 8 -11.5131 2.00000 9 -10.4743 2.00000 10 -10.0803 2.00000 11 -9.4028 2.00000 12 -9.2796 2.00000 13 -8.9248 2.00000 14 -8.9002 2.00000 15 -8.2845 2.00000 16 -8.1279 2.00000 17 -7.9266 2.00000 18 -7.3462 2.00000 19 -7.2512 2.00000 20 -6.9443 2.00000 21 -6.7665 2.00000 22 -6.2848 2.00001 23 -6.1633 2.00039 24 -6.1258 2.00102 25 -5.7581 1.99808 26 -0.0627 0.00000 27 0.2779 0.00000 28 0.4271 0.00000 29 0.6560 0.00000 30 0.8556 0.00000 31 1.2067 0.00000 32 1.3483 0.00000 33 1.4928 0.00000 34 1.6300 0.00000 35 1.7204 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.4402 2.00000 2 -23.9871 2.00000 3 -23.6201 2.00000 4 -23.2362 2.00000 5 -14.0654 2.00000 6 -13.2920 2.00000 7 -12.6909 2.00000 8 -11.5139 2.00000 9 -10.4732 2.00000 10 -10.0814 2.00000 11 -9.4048 2.00000 12 -9.2798 2.00000 13 -8.9245 2.00000 14 -8.9000 2.00000 15 -8.2850 2.00000 16 -8.1286 2.00000 17 -7.9274 2.00000 18 -7.3466 2.00000 19 -7.2518 2.00000 20 -6.9468 2.00000 21 -6.7674 2.00000 22 -6.2863 2.00001 23 -6.1640 2.00038 24 -6.1245 2.00105 25 -5.7608 2.00407 26 0.0994 0.00000 27 0.2969 0.00000 28 0.4447 0.00000 29 0.6467 0.00000 30 0.7545 0.00000 31 0.9843 0.00000 32 1.2727 0.00000 33 1.3995 0.00000 34 1.6281 0.00000 35 1.6790 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.4401 2.00000 2 -23.9870 2.00000 3 -23.6202 2.00000 4 -23.2362 2.00000 5 -14.0646 2.00000 6 -13.2918 2.00000 7 -12.6931 2.00000 8 -11.5139 2.00000 9 -10.4690 2.00000 10 -10.0813 2.00000 11 -9.4033 2.00000 12 -9.2898 2.00000 13 -8.9216 2.00000 14 -8.8993 2.00000 15 -8.2847 2.00000 16 -8.1303 2.00000 17 -7.9287 2.00000 18 -7.3471 2.00000 19 -7.2481 2.00000 20 -6.9454 2.00000 21 -6.7640 2.00000 22 -6.2778 2.00001 23 -6.1671 2.00035 24 -6.1339 2.00083 25 -5.7557 1.99256 26 -0.0362 0.00000 27 0.3133 0.00000 28 0.3887 0.00000 29 0.7056 0.00000 30 0.9615 0.00000 31 1.0617 0.00000 32 1.1726 0.00000 33 1.4811 0.00000 34 1.5926 0.00000 35 1.7308 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.4402 2.00000 2 -23.9870 2.00000 3 -23.6202 2.00000 4 -23.2362 2.00000 5 -14.0654 2.00000 6 -13.2918 2.00000 7 -12.6910 2.00000 8 -11.5139 2.00000 9 -10.4741 2.00000 10 -10.0809 2.00000 11 -9.4035 2.00000 12 -9.2799 2.00000 13 -8.9249 2.00000 14 -8.9016 2.00000 15 -8.2839 2.00000 16 -8.1292 2.00000 17 -7.9274 2.00000 18 -7.3465 2.00000 19 -7.2527 2.00000 20 -6.9451 2.00000 21 -6.7660 2.00000 22 -6.2857 2.00001 23 -6.1633 2.00039 24 -6.1275 2.00098 25 -5.7594 2.00100 26 0.0170 0.00000 27 0.2791 0.00000 28 0.4365 0.00000 29 0.6473 0.00000 30 0.7938 0.00000 31 1.2040 0.00000 32 1.2778 0.00000 33 1.4574 0.00000 34 1.5032 0.00000 35 1.7760 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.4400 2.00000 2 -23.9871 2.00000 3 -23.6202 2.00000 4 -23.2360 2.00000 5 -14.0646 2.00000 6 -13.2918 2.00000 7 -12.6931 2.00000 8 -11.5140 2.00000 9 -10.4675 2.00000 10 -10.0820 2.00000 11 -9.4048 2.00000 12 -9.2894 2.00000 13 -8.9207 2.00000 14 -8.8988 2.00000 15 -8.2844 2.00000 16 -8.1304 2.00000 17 -7.9291 2.00000 18 -7.3468 2.00000 19 -7.2476 2.00000 20 -6.9473 2.00000 21 -6.7640 2.00000 22 -6.2789 2.00001 23 -6.1678 2.00035 24 -6.1311 2.00089 25 -5.7578 1.99752 26 0.1009 0.00000 27 0.3149 0.00000 28 0.4828 0.00000 29 0.6266 0.00000 30 0.8094 0.00000 31 1.1161 0.00000 32 1.1614 0.00000 33 1.3735 0.00000 34 1.4768 0.00000 35 1.6201 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.4401 2.00000 2 -23.9870 2.00000 3 -23.6203 2.00000 4 -23.2361 2.00000 5 -14.0646 2.00000 6 -13.2918 2.00000 7 -12.6932 2.00000 8 -11.5138 2.00000 9 -10.4687 2.00000 10 -10.0812 2.00000 11 -9.4035 2.00000 12 -9.2894 2.00000 13 -8.9213 2.00000 14 -8.9005 2.00000 15 -8.2834 2.00000 16 -8.1312 2.00000 17 -7.9289 2.00000 18 -7.3466 2.00000 19 -7.2484 2.00000 20 -6.9458 2.00000 21 -6.7628 2.00000 22 -6.2784 2.00001 23 -6.1663 2.00036 24 -6.1348 2.00081 25 -5.7562 1.99385 26 -0.0015 0.00000 27 0.2787 0.00000 28 0.4847 0.00000 29 0.7249 0.00000 30 0.9123 0.00000 31 1.0819 0.00000 32 1.2586 0.00000 33 1.4592 0.00000 34 1.4798 0.00000 35 1.5474 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.4402 2.00000 2 -23.9869 2.00000 3 -23.6202 2.00000 4 -23.2362 2.00000 5 -14.0654 2.00000 6 -13.2919 2.00000 7 -12.6911 2.00000 8 -11.5140 2.00000 9 -10.4726 2.00000 10 -10.0816 2.00000 11 -9.4049 2.00000 12 -9.2795 2.00000 13 -8.9242 2.00000 14 -8.9010 2.00000 15 -8.2838 2.00000 16 -8.1297 2.00000 17 -7.9276 2.00000 18 -7.3463 2.00000 19 -7.2524 2.00000 20 -6.9466 2.00000 21 -6.7660 2.00000 22 -6.2865 2.00001 23 -6.1629 2.00040 24 -6.1255 2.00103 25 -5.7613 2.00515 26 0.1245 0.00000 27 0.3135 0.00000 28 0.5020 0.00000 29 0.6520 0.00000 30 0.8218 0.00000 31 0.9966 0.00000 32 1.2224 0.00000 33 1.4023 0.00000 34 1.5540 0.00000 35 1.6025 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.4397 2.00000 2 -23.9866 2.00000 3 -23.6198 2.00000 4 -23.2358 2.00000 5 -14.0645 2.00000 6 -13.2915 2.00000 7 -12.6929 2.00000 8 -11.5136 2.00000 9 -10.4668 2.00000 10 -10.0817 2.00000 11 -9.4047 2.00000 12 -9.2888 2.00000 13 -8.9201 2.00000 14 -8.8996 2.00000 15 -8.2829 2.00000 16 -8.1312 2.00000 17 -7.9288 2.00000 18 -7.3458 2.00000 19 -7.2474 2.00000 20 -6.9466 2.00000 21 -6.7623 2.00000 22 -6.2786 2.00001 23 -6.1661 2.00036 24 -6.1319 2.00088 25 -5.7577 1.99720 26 0.1176 0.00000 27 0.2949 0.00000 28 0.5243 0.00000 29 0.6542 0.00000 30 0.9054 0.00000 31 1.1574 0.00000 32 1.2494 0.00000 33 1.3533 0.00000 34 1.4084 0.00000 35 1.6670 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 13.663 -16.740 -0.046 -0.018 0.013 0.058 0.023 -0.016 -16.740 20.540 0.059 0.023 -0.016 -0.075 -0.030 0.020 -0.046 0.059 -10.242 0.019 -0.045 12.650 -0.026 0.060 -0.018 0.023 0.019 -10.233 0.061 -0.026 12.637 -0.082 0.013 -0.016 -0.045 0.061 -10.314 0.060 -0.082 12.746 0.058 -0.075 12.650 -0.026 0.060 -15.542 0.035 -0.081 0.023 -0.030 -0.026 12.637 -0.082 0.035 -15.526 0.110 -0.016 0.020 0.060 -0.082 12.746 -0.081 0.110 -15.671 total augmentation occupancy for first ion, spin component: 1 3.011 0.573 0.162 0.064 -0.042 0.066 0.026 -0.017 0.573 0.141 0.151 0.060 -0.041 0.030 0.012 -0.008 0.162 0.151 2.290 -0.041 0.088 0.297 -0.027 0.062 0.064 0.060 -0.041 2.294 -0.119 -0.027 0.288 -0.083 -0.042 -0.041 0.088 -0.119 2.438 0.061 -0.084 0.396 0.066 0.030 0.297 -0.027 0.061 0.043 -0.008 0.018 0.026 0.012 -0.027 0.288 -0.084 -0.008 0.042 -0.023 -0.017 -0.008 0.062 -0.083 0.396 0.018 -0.023 0.072 ------------------------ 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 -50.27982 1210.83433 -116.86093 -37.79969 -133.80714 -677.93665 Hartree 716.94836 1598.73870 699.05796 -19.54293 -70.10191 -491.96587 E(xc) -204.43226 -203.57773 -204.59170 -0.07954 -0.24515 -0.44868 Local -1252.07012 -3354.86797 -1177.17456 49.56533 193.10863 1160.13474 n-local 15.07260 16.95143 16.67579 -1.05209 -0.28608 1.33715 augment 7.74467 5.98972 8.04960 0.66189 0.62645 0.13413 Kinetic 757.85749 714.20987 766.39151 9.09072 10.34898 6.93549 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.6260248 -4.1886001 -0.9192843 0.8436882 -0.3562162 -1.8097017 in kB -2.6051801 -6.7108802 -1.4728564 1.3517381 -0.5707215 -2.8994630 external PRESSURE = -3.5963056 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 ----------------------------------------------------------------------------------------------- -.534E+02 0.194E+03 0.634E+02 0.585E+02 -.213E+03 -.710E+02 -.529E+01 0.190E+02 0.755E+01 -.813E-06 0.792E-04 -.102E-03 -.451E+02 -.367E+02 0.139E+03 0.307E+02 0.341E+02 -.147E+03 0.144E+02 0.286E+01 0.739E+01 0.248E-03 0.194E-03 0.744E-04 0.576E+02 0.753E+02 -.178E+03 -.502E+02 -.817E+02 0.195E+03 -.751E+01 0.655E+01 -.164E+02 -.102E-03 -.151E-03 -.484E-04 0.313E+02 -.138E+03 -.855E+01 0.272E+00 0.126E+03 -.569E+00 -.317E+02 0.128E+02 0.908E+01 0.278E-03 0.109E-03 0.352E-04 0.113E+03 0.146E+03 -.650E+01 -.115E+03 -.148E+03 0.577E+01 0.219E+01 0.236E+01 0.731E+00 -.386E-03 0.308E-04 0.249E-03 -.169E+03 0.586E+02 0.423E+02 0.173E+03 -.595E+02 -.430E+02 -.380E+01 0.814E+00 0.649E+00 0.270E-03 0.239E-03 -.185E-03 0.107E+03 -.647E+02 -.146E+03 -.109E+03 0.675E+02 0.147E+03 0.148E+01 -.293E+01 -.126E+01 0.161E-04 -.270E-04 -.248E-04 -.565E+02 -.145E+03 0.591E+02 0.592E+02 0.150E+03 -.607E+02 -.284E+01 -.523E+01 0.151E+01 -.423E-04 0.598E-04 0.356E-04 0.897E+01 0.434E+02 -.252E+02 -.892E+01 -.460E+02 0.269E+02 -.476E-01 0.271E+01 -.168E+01 -.390E-04 -.157E-04 -.232E-04 0.453E+02 0.158E+02 0.271E+02 -.477E+02 -.157E+02 -.290E+02 0.247E+01 -.809E-01 0.193E+01 -.355E-05 -.943E-05 0.246E-04 -.317E+02 0.223E+02 0.405E+02 0.331E+02 -.236E+02 -.432E+02 -.131E+01 0.125E+01 0.267E+01 0.129E-04 -.198E-05 0.117E-04 -.469E+02 0.440E+01 -.270E+02 0.490E+02 -.408E+01 0.293E+02 -.211E+01 -.190E+00 -.229E+01 0.178E-04 0.764E-05 -.375E-04 0.512E+02 -.110E+02 -.119E+02 -.543E+02 0.113E+02 0.119E+02 0.310E+01 -.395E+00 0.213E+00 0.129E-05 -.786E-05 0.186E-04 -.814E+01 -.196E+02 -.488E+02 0.942E+01 0.206E+02 0.517E+02 -.144E+01 -.103E+01 -.269E+01 -.195E-04 0.178E-04 0.606E-07 0.204E+02 -.375E+02 0.216E+02 -.228E+02 0.390E+02 -.220E+02 0.238E+01 -.174E+01 0.161E+00 0.663E-04 -.181E-04 0.217E-04 -.217E+02 -.211E+02 0.389E+02 0.233E+02 0.218E+02 -.419E+02 -.127E+01 -.643E+00 0.280E+01 -.239E-04 0.214E-05 0.419E-04 -.333E+02 -.289E+02 -.226E+02 0.351E+02 0.300E+02 0.252E+02 -.155E+01 -.108E+01 -.254E+01 -.799E-04 -.202E-04 -.659E-04 0.598E+02 -.852E+02 0.314E+02 -.639E+02 0.914E+02 -.345E+02 0.411E+01 -.639E+01 0.316E+01 0.735E-04 -.368E-04 0.315E-04 ----------------------------------------------------------------------------------------------- 0.287E+02 -.287E+02 -.110E+02 0.213E-13 0.711E-13 -.497E-13 -.288E+02 0.287E+02 0.110E+02 0.287E-03 0.451E-03 0.574E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67463 2.35218 4.90365 -0.174343 0.000600 0.006111 5.19292 4.86487 4.03311 -0.021356 0.255085 -0.041307 3.21020 3.55607 6.81624 -0.122577 0.072145 0.022494 3.42070 6.02500 5.78306 -0.118156 0.312281 -0.037135 3.28492 2.28068 5.77144 -0.009424 0.059507 0.006828 5.83251 3.41125 4.41523 0.116448 -0.012458 -0.089522 2.78377 5.13055 7.01243 -0.025595 -0.183702 0.129794 5.30957 6.52067 4.00374 -0.184108 -0.112561 -0.073476 3.30153 1.01753 6.55744 0.006560 0.061640 0.024976 2.10642 2.32281 4.85572 0.052022 0.010846 0.002548 6.43858 2.83614 3.19535 0.080675 -0.086387 -0.114904 6.83996 3.52014 5.51113 -0.026259 0.132317 -0.003009 1.30662 5.31756 6.92866 -0.054335 -0.097838 0.225313 3.42219 5.59718 8.26724 -0.157710 -0.103057 0.172739 4.06268 7.35230 3.94943 -0.033313 -0.228162 -0.211632 5.94023 6.82596 2.70026 0.374487 0.087660 -0.123320 6.06200 7.01893 5.17753 0.258812 0.019695 0.030119 2.91142 6.77534 5.42893 0.038170 -0.187609 0.073382 ----------------------------------------------------------------------------------- total drift: -0.015872 0.001900 0.005882 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0824787856 eV energy without entropy= -90.0946321084 energy(sigma->0) = -90.08652989 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.973 0.005 4.216 2 1.232 2.976 0.005 4.213 3 1.236 2.971 0.005 4.212 4 1.246 2.959 0.010 4.215 5 0.671 0.954 0.304 1.930 6 0.670 0.961 0.313 1.944 7 0.676 0.966 0.303 1.944 8 0.683 0.965 0.206 1.853 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.154 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 0.153 0.001 0.000 0.153 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 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): 161.716 User time (sec): 160.920 System time (sec): 0.796 Elapsed time (sec): 162.077 Maximum memory used (kb): 889336. Average memory used (kb): N/A Minor page faults: 157939 Major page faults: 0 Voluntary context switches: 4469