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 03:31:49 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 0.464 0.246 0.486- 6 1.63 5 1.64 2 0.532 0.496 0.412- 6 1.65 8 1.66 3 0.305 0.353 0.679- 5 1.63 7 1.65 4 0.309 0.593 0.573- 18 0.97 7 1.64 5 0.326 0.230 0.574- 9 1.48 10 1.49 3 1.63 1 1.64 6 0.588 0.344 0.443- 11 1.48 12 1.49 1 1.63 2 1.65 7 0.262 0.510 0.705- 14 1.48 13 1.50 4 1.64 3 1.65 8 0.550 0.661 0.401- 15 1.49 16 1.51 17 1.51 2 1.66 9 0.336 0.104 0.653- 5 1.48 10 0.214 0.222 0.475- 5 1.49 11 0.647 0.288 0.320- 6 1.48 12 0.691 0.349 0.550- 6 1.49 13 0.114 0.522 0.726- 7 1.50 14 0.343 0.555 0.821- 7 1.48 15 0.420 0.734 0.412- 8 1.49 16 0.605 0.690 0.264- 8 1.51 17 0.645 0.711 0.507- 8 1.51 18 0.260 0.666 0.533- 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) 0.464085100 0.246401020 0.486081200 0.532394820 0.496153920 0.412111250 0.305483150 0.353124490 0.678628680 0.308817190 0.592822390 0.572684200 0.326120460 0.229633020 0.573649840 0.587670660 0.343730850 0.442894190 0.261634240 0.509538370 0.705369850 0.549663850 0.660660370 0.400635830 0.335606110 0.104347330 0.652804760 0.214496280 0.221676740 0.474921080 0.646807690 0.288052170 0.319746800 0.690881210 0.348849930 0.549638120 0.113746070 0.522457980 0.726241130 0.342743450 0.554704290 0.821117960 0.420072330 0.733677480 0.411528720 0.604918750 0.690194460 0.263573170 0.645115600 0.710719400 0.506880080 0.259829140 0.665773650 0.532551200 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) 0.46408510 0.24640102 0.48608120 0.53239482 0.49615392 0.41211125 0.30548315 0.35312449 0.67862868 0.30881719 0.59282239 0.57268420 0.32612046 0.22963302 0.57364984 0.58767066 0.34373085 0.44289419 0.26163424 0.50953837 0.70536985 0.54966385 0.66066037 0.40063583 0.33560611 0.10434733 0.65280476 0.21449628 0.22167674 0.47492108 0.64680769 0.28805217 0.31974680 0.69088121 0.34884993 0.54963812 0.11374607 0.52245798 0.72624113 0.34274345 0.55470429 0.82111796 0.42007233 0.73367748 0.41152872 0.60491875 0.69019446 0.26357317 0.64511560 0.71071940 0.50688008 0.25982914 0.66577365 0.53255120 position of ions in cartesian coordinates (Angst): 4.64085100 2.46401020 4.86081200 5.32394820 4.96153920 4.12111250 3.05483150 3.53124490 6.78628680 3.08817190 5.92822390 5.72684200 3.26120460 2.29633020 5.73649840 5.87670660 3.43730850 4.42894190 2.61634240 5.09538370 7.05369850 5.49663850 6.60660370 4.00635830 3.35606110 1.04347330 6.52804760 2.14496280 2.21676740 4.74921080 6.46807690 2.88052170 3.19746800 6.90881210 3.48849930 5.49638120 1.13746070 5.22457980 7.26241130 3.42743450 5.54704290 8.21117960 4.20072330 7.33677480 4.11528720 6.04918750 6.90194460 2.63573170 6.45115600 7.10719400 5.06880080 2.59829140 6.65773650 5.32551200 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4062 (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 : 640 total energy-change (2. order) : 0.3642231E+03 (-0.1435208E+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 = 981.16205493 -Hartree energ DENC = -2774.84299581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97660671 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01100261 eigenvalues EBANDS = -274.78635818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.22312303 eV energy without entropy = 364.23412564 energy(sigma->0) = 364.22679056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3630233E+03 (-0.3501510E+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 = 981.16205493 -Hartree energ DENC = -2774.84299581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97660671 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00892131 eigenvalues EBANDS = -637.82957300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.19983212 eV energy without entropy = 1.19091081 energy(sigma->0) = 1.19685835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.9694401E+02 (-0.9661957E+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 = 981.16205493 -Hartree energ DENC = -2774.84299581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97660671 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02497544 eigenvalues EBANDS = -734.78963444 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.74417518 eV energy without entropy = -95.76915063 energy(sigma->0) = -95.75250033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4365660E+01 (-0.4354680E+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 = 981.16205493 -Hartree energ DENC = -2774.84299581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97660671 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03187125 eigenvalues EBANDS = -739.16219031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.10983525 eV energy without entropy = -100.14170650 energy(sigma->0) = -100.12045900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8301943E-01 (-0.8298691E-01) number of electron 49.9999907 magnetization augmentation part 2.6828420 magnetization Broyden mixing: rms(total) = 0.22270E+01 rms(broyden)= 0.22259E+01 rms(prec ) = 0.27397E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2774.84299581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97660671 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03133767 eigenvalues EBANDS = -739.24467615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19285468 eV energy without entropy = -100.22419234 energy(sigma->0) = -100.20330056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8652959E+01 (-0.3070913E+01) number of electron 49.9999922 magnetization augmentation part 2.1219807 magnetization Broyden mixing: rms(total) = 0.11623E+01 rms(broyden)= 0.11619E+01 rms(prec ) = 0.12991E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1732 1.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2878.76716611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.68477381 PAW double counting = 3107.62846949 -3046.05656966 entropy T*S EENTRO = 0.02974519 eigenvalues EBANDS = -631.85635479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.53989595 eV energy without entropy = -91.56964114 energy(sigma->0) = -91.54981102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8493756E+00 (-0.1808006E+00) number of electron 49.9999923 magnetization augmentation part 2.0348626 magnetization Broyden mixing: rms(total) = 0.48234E+00 rms(broyden)= 0.48228E+00 rms(prec ) = 0.59175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2719 1.1347 1.4091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2906.00925236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.79147315 PAW double counting = 4728.19913302 -4666.75067364 entropy T*S EENTRO = 0.02829498 eigenvalues EBANDS = -605.74670164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.69052037 eV energy without entropy = -90.71881535 energy(sigma->0) = -90.69995203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4019758E+00 (-0.5536311E-01) number of electron 49.9999923 magnetization augmentation part 2.0562724 magnetization Broyden mixing: rms(total) = 0.16476E+00 rms(broyden)= 0.16475E+00 rms(prec ) = 0.23088E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4607 2.1724 1.1049 1.1049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2922.04714946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.05651845 PAW double counting = 5459.06686836 -5397.62636821 entropy T*S EENTRO = 0.02863981 eigenvalues EBANDS = -590.56425962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28854455 eV energy without entropy = -90.31718436 energy(sigma->0) = -90.29809115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9626471E-01 (-0.1348345E-01) number of electron 49.9999923 magnetization augmentation part 2.0599028 magnetization Broyden mixing: rms(total) = 0.43605E-01 rms(broyden)= 0.43582E-01 rms(prec ) = 0.91548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 2.3428 1.1225 1.1225 1.2724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2938.38639745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06015231 PAW double counting = 5748.42084589 -5687.03329725 entropy T*S EENTRO = 0.02828970 eigenvalues EBANDS = -575.07907915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19227983 eV energy without entropy = -90.22056953 energy(sigma->0) = -90.20170973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8876524E-02 (-0.3922425E-02) number of electron 49.9999923 magnetization augmentation part 2.0500261 magnetization Broyden mixing: rms(total) = 0.32668E-01 rms(broyden)= 0.32657E-01 rms(prec ) = 0.60988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6021 2.3540 2.3540 0.9555 1.1736 1.1736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2946.49732879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39677273 PAW double counting = 5782.22534386 -5720.85053804 entropy T*S EENTRO = 0.02835796 eigenvalues EBANDS = -567.28321713 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18340331 eV energy without entropy = -90.21176127 energy(sigma->0) = -90.19285596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.6048490E-02 (-0.1682483E-02) number of electron 49.9999923 magnetization augmentation part 2.0578813 magnetization Broyden mixing: rms(total) = 0.23985E-01 rms(broyden)= 0.23962E-01 rms(prec ) = 0.41660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4828 2.4568 2.4568 1.1459 1.1459 0.9125 0.7786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2949.24910860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36896309 PAW double counting = 5711.17680661 -5649.75305706 entropy T*S EENTRO = 0.02796099 eigenvalues EBANDS = -564.55822295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18945180 eV energy without entropy = -90.21741279 energy(sigma->0) = -90.19877213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5989555E-04 (-0.3653819E-03) number of electron 49.9999923 magnetization augmentation part 2.0549843 magnetization Broyden mixing: rms(total) = 0.15382E-01 rms(broyden)= 0.15378E-01 rms(prec ) = 0.28757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4773 2.6324 2.6324 1.1587 1.1587 0.9228 0.9181 0.9181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2951.20679456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44911317 PAW double counting = 5726.42646782 -5665.00823639 entropy T*S EENTRO = 0.02830636 eigenvalues EBANDS = -562.67545441 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18939190 eV energy without entropy = -90.21769826 energy(sigma->0) = -90.19882736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3146136E-02 (-0.4949902E-03) number of electron 49.9999923 magnetization augmentation part 2.0523814 magnetization Broyden mixing: rms(total) = 0.89702E-02 rms(broyden)= 0.89527E-02 rms(prec ) = 0.18317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5410 3.0569 2.1845 2.1845 1.1570 1.1570 0.9454 0.8211 0.8211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2952.74063463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47887190 PAW double counting = 5723.74009548 -5662.31568376 entropy T*S EENTRO = 0.02835217 eigenvalues EBANDS = -561.18074533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19253804 eV energy without entropy = -90.22089021 energy(sigma->0) = -90.20198876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3927319E-02 (-0.9843605E-04) number of electron 49.9999923 magnetization augmentation part 2.0525964 magnetization Broyden mixing: rms(total) = 0.70013E-02 rms(broyden)= 0.70002E-02 rms(prec ) = 0.11778E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6751 4.2021 2.4536 2.4536 1.1869 1.1869 0.9698 0.8723 0.8755 0.8755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2954.24033852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50876137 PAW double counting = 5727.14185670 -5665.71270975 entropy T*S EENTRO = 0.02835760 eigenvalues EBANDS = -559.71959887 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19646536 eV energy without entropy = -90.22482296 energy(sigma->0) = -90.20591789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.2783379E-02 (-0.6670618E-04) number of electron 49.9999923 magnetization augmentation part 2.0519681 magnetization Broyden mixing: rms(total) = 0.35431E-02 rms(broyden)= 0.35408E-02 rms(prec ) = 0.62827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7079 4.9170 2.6578 2.2121 1.1554 1.1554 1.1377 1.1377 0.9477 0.8793 0.8793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2954.90935653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51284628 PAW double counting = 5722.53457586 -5661.10733027 entropy T*S EENTRO = 0.02835525 eigenvalues EBANDS = -559.05554544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19924874 eV energy without entropy = -90.22760398 energy(sigma->0) = -90.20870049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1711051E-02 (-0.4534426E-04) number of electron 49.9999923 magnetization augmentation part 2.0530644 magnetization Broyden mixing: rms(total) = 0.32083E-02 rms(broyden)= 0.32049E-02 rms(prec ) = 0.49895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7674 5.7400 2.7754 2.2897 1.5522 0.9092 0.9092 1.1100 1.1100 0.9559 1.0448 1.0448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2954.75355985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49316024 PAW double counting = 5717.58268271 -5656.15273554 entropy T*S EENTRO = 0.02831510 eigenvalues EBANDS = -559.19602858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20095979 eV energy without entropy = -90.22927489 energy(sigma->0) = -90.21039815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.1119050E-02 (-0.1405302E-04) number of electron 49.9999923 magnetization augmentation part 2.0530068 magnetization Broyden mixing: rms(total) = 0.18380E-02 rms(broyden)= 0.18375E-02 rms(prec ) = 0.27927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7498 5.9726 2.7822 2.0938 2.0938 1.1845 1.1845 1.0281 1.0281 0.9675 0.9141 0.8742 0.8742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2954.86276518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49429623 PAW double counting = 5719.47336694 -5658.04430504 entropy T*S EENTRO = 0.02832031 eigenvalues EBANDS = -559.08819821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20207884 eV energy without entropy = -90.23039914 energy(sigma->0) = -90.21151894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.5479727E-03 (-0.8483024E-05) number of electron 49.9999923 magnetization augmentation part 2.0528641 magnetization Broyden mixing: rms(total) = 0.70926E-03 rms(broyden)= 0.70757E-03 rms(prec ) = 0.13148E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8992 6.9629 3.6038 2.6319 2.1018 1.0918 1.0918 0.8931 0.8931 1.1560 1.1560 1.2356 0.9358 0.9358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2954.84537266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49205895 PAW double counting = 5720.43934380 -5659.01037836 entropy T*S EENTRO = 0.02833262 eigenvalues EBANDS = -559.10381728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20262681 eV energy without entropy = -90.23095943 energy(sigma->0) = -90.21207102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 591 total energy-change (2. order) :-0.2992730E-03 (-0.3729978E-05) number of electron 49.9999923 magnetization augmentation part 2.0526558 magnetization Broyden mixing: rms(total) = 0.77732E-03 rms(broyden)= 0.77684E-03 rms(prec ) = 0.10610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9086 7.2626 3.8169 2.5191 2.3716 1.5219 1.1776 1.1776 1.0798 0.9567 0.9567 1.0597 1.0597 0.8804 0.8804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2954.90473666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49477473 PAW double counting = 5722.57966833 -5661.15152452 entropy T*S EENTRO = 0.02833437 eigenvalues EBANDS = -559.04664846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20292608 eV energy without entropy = -90.23126046 energy(sigma->0) = -90.21237087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1122368E-03 (-0.9624784E-06) number of electron 49.9999923 magnetization augmentation part 2.0526255 magnetization Broyden mixing: rms(total) = 0.57359E-03 rms(broyden)= 0.57355E-03 rms(prec ) = 0.74729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9748 7.6105 4.4528 2.6082 2.6082 1.8231 1.1233 1.1233 0.8873 0.8873 1.3075 1.1679 1.1679 1.0226 0.9445 0.8873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2954.88169006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49370527 PAW double counting = 5721.63595141 -5660.20763068 entropy T*S EENTRO = 0.02833603 eigenvalues EBANDS = -559.06891640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20303832 eV energy without entropy = -90.23137435 energy(sigma->0) = -90.21248366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.5217994E-04 (-0.1402197E-05) number of electron 49.9999923 magnetization augmentation part 2.0526936 magnetization Broyden mixing: rms(total) = 0.46370E-03 rms(broyden)= 0.46333E-03 rms(prec ) = 0.58644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8980 7.6288 4.4550 2.5572 2.5572 1.6637 1.6637 1.0344 1.0344 1.1472 1.1472 0.8861 0.8861 0.9714 0.9714 0.8818 0.8818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2954.87006673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49328352 PAW double counting = 5721.11106156 -5659.68254690 entropy T*S EENTRO = 0.02833383 eigenvalues EBANDS = -559.08036191 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20309050 eV energy without entropy = -90.23142433 energy(sigma->0) = -90.21253511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.6583017E-05 (-0.3241158E-06) number of electron 49.9999923 magnetization augmentation part 2.0526936 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 981.16205493 -Hartree energ DENC = -2954.87215617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49336401 PAW double counting = 5721.05540974 -5659.62695733 entropy T*S EENTRO = 0.02833279 eigenvalues EBANDS = -559.07829625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20309708 eV energy without entropy = -90.23142987 energy(sigma->0) = -90.21254135 -------------------------------------------------------------------------------------------------------- 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 -79.6996 2 -79.5043 3 -79.5583 4 -79.5652 5 -93.0580 6 -93.0701 7 -92.8965 8 -92.7050 9 -39.6353 10 -39.5565 11 -39.6707 12 -39.7039 13 -39.5001 14 -39.3546 15 -39.6754 16 -39.4273 17 -39.5600 18 -44.0247 E-fermi : -5.7056 XC(G=0): -2.6407 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2224 2.00000 2 -23.9418 2.00000 3 -23.5127 2.00000 4 -23.2359 2.00000 5 -14.0774 2.00000 6 -13.3611 2.00000 7 -12.6233 2.00000 8 -11.5022 2.00000 9 -10.4371 2.00000 10 -9.8462 2.00000 11 -9.3629 2.00000 12 -9.2456 2.00000 13 -8.7961 2.00000 14 -8.7891 2.00000 15 -8.3255 2.00000 16 -8.0656 2.00000 17 -7.8230 2.00000 18 -7.2503 2.00000 19 -7.1680 2.00000 20 -6.9479 2.00000 21 -6.7087 2.00000 22 -6.3593 2.00004 23 -6.1425 2.00843 24 -5.9339 2.06852 25 -5.8463 1.92200 26 -0.0475 0.00000 27 0.1953 0.00000 28 0.5204 0.00000 29 0.6455 0.00000 30 0.9553 0.00000 31 1.1723 0.00000 32 1.4059 0.00000 33 1.5210 0.00000 34 1.5864 0.00000 35 1.7519 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2230 2.00000 2 -23.9422 2.00000 3 -23.5133 2.00000 4 -23.2363 2.00000 5 -14.0776 2.00000 6 -13.3614 2.00000 7 -12.6237 2.00000 8 -11.5030 2.00000 9 -10.4359 2.00000 10 -9.8472 2.00000 11 -9.3659 2.00000 12 -9.2455 2.00000 13 -8.7949 2.00000 14 -8.7890 2.00000 15 -8.3259 2.00000 16 -8.0669 2.00000 17 -7.8238 2.00000 18 -7.2508 2.00000 19 -7.1687 2.00000 20 -6.9502 2.00000 21 -6.7090 2.00000 22 -6.3612 2.00004 23 -6.1438 2.00823 24 -5.9310 2.06756 25 -5.8506 1.93642 26 0.1348 0.00000 27 0.2629 0.00000 28 0.5036 0.00000 29 0.5849 0.00000 30 0.8450 0.00000 31 1.0170 0.00000 32 1.2714 0.00000 33 1.4339 0.00000 34 1.5981 0.00000 35 1.7216 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2228 2.00000 2 -23.9422 2.00000 3 -23.5132 2.00000 4 -23.2365 2.00000 5 -14.0770 2.00000 6 -13.3613 2.00000 7 -12.6254 2.00000 8 -11.5029 2.00000 9 -10.4320 2.00000 10 -9.8492 2.00000 11 -9.3661 2.00000 12 -9.2498 2.00000 13 -8.7959 2.00000 14 -8.7837 2.00000 15 -8.3273 2.00000 16 -8.0680 2.00000 17 -7.8265 2.00000 18 -7.2491 2.00000 19 -7.1688 2.00000 20 -6.9481 2.00000 21 -6.7083 2.00000 22 -6.3554 2.00004 23 -6.1477 2.00765 24 -5.9355 2.06897 25 -5.8429 1.91017 26 0.0070 0.00000 27 0.2621 0.00000 28 0.4654 0.00000 29 0.6935 0.00000 30 0.9565 0.00000 31 1.0528 0.00000 32 1.1600 0.00000 33 1.5639 0.00000 34 1.6695 0.00000 35 1.7164 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2229 2.00000 2 -23.9422 2.00000 3 -23.5132 2.00000 4 -23.2364 2.00000 5 -14.0775 2.00000 6 -13.3613 2.00000 7 -12.6238 2.00000 8 -11.5029 2.00000 9 -10.4371 2.00000 10 -9.8468 2.00000 11 -9.3633 2.00000 12 -9.2464 2.00000 13 -8.7961 2.00000 14 -8.7898 2.00000 15 -8.3251 2.00000 16 -8.0676 2.00000 17 -7.8234 2.00000 18 -7.2508 2.00000 19 -7.1688 2.00000 20 -6.9489 2.00000 21 -6.7091 2.00000 22 -6.3594 2.00004 23 -6.1437 2.00824 24 -5.9344 2.06867 25 -5.8477 1.92691 26 0.0182 0.00000 27 0.2127 0.00000 28 0.5481 0.00000 29 0.6875 0.00000 30 0.7566 0.00000 31 1.2678 0.00000 32 1.3325 0.00000 33 1.4440 0.00000 34 1.5724 0.00000 35 1.6844 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2228 2.00000 2 -23.9422 2.00000 3 -23.5132 2.00000 4 -23.2364 2.00000 5 -14.0769 2.00000 6 -13.3614 2.00000 7 -12.6254 2.00000 8 -11.5031 2.00000 9 -10.4304 2.00000 10 -9.8497 2.00000 11 -9.3687 2.00000 12 -9.2492 2.00000 13 -8.7945 2.00000 14 -8.7830 2.00000 15 -8.3272 2.00000 16 -8.0685 2.00000 17 -7.8265 2.00000 18 -7.2489 2.00000 19 -7.1687 2.00000 20 -6.9496 2.00000 21 -6.7077 2.00000 22 -6.3568 2.00004 23 -6.1482 2.00757 24 -5.9320 2.06791 25 -5.8462 1.92168 26 0.1922 0.00000 27 0.2962 0.00000 28 0.5321 0.00000 29 0.5913 0.00000 30 0.8035 0.00000 31 1.0749 0.00000 32 1.1916 0.00000 33 1.3756 0.00000 34 1.4690 0.00000 35 1.6702 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2228 2.00000 2 -23.9422 2.00000 3 -23.5132 2.00000 4 -23.2365 2.00000 5 -14.0770 2.00000 6 -13.3613 2.00000 7 -12.6254 2.00000 8 -11.5029 2.00000 9 -10.4316 2.00000 10 -9.8493 2.00000 11 -9.3661 2.00000 12 -9.2501 2.00000 13 -8.7955 2.00000 14 -8.7838 2.00000 15 -8.3264 2.00000 16 -8.0693 2.00000 17 -7.8263 2.00000 18 -7.2491 2.00000 19 -7.1685 2.00000 20 -6.9482 2.00000 21 -6.7078 2.00000 22 -6.3548 2.00004 23 -6.1484 2.00755 24 -5.9353 2.06892 25 -5.8437 1.91280 26 0.0342 0.00000 27 0.2722 0.00000 28 0.5486 0.00000 29 0.6999 0.00000 30 0.9003 0.00000 31 1.0057 0.00000 32 1.3243 0.00000 33 1.4511 0.00000 34 1.5307 0.00000 35 1.5675 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2229 2.00000 2 -23.9422 2.00000 3 -23.5132 2.00000 4 -23.2364 2.00000 5 -14.0776 2.00000 6 -13.3614 2.00000 7 -12.6238 2.00000 8 -11.5031 2.00000 9 -10.4355 2.00000 10 -9.8473 2.00000 11 -9.3658 2.00000 12 -9.2457 2.00000 13 -8.7946 2.00000 14 -8.7891 2.00000 15 -8.3252 2.00000 16 -8.0681 2.00000 17 -7.8235 2.00000 18 -7.2504 2.00000 19 -7.1688 2.00000 20 -6.9504 2.00000 21 -6.7085 2.00000 22 -6.3604 2.00004 23 -6.1440 2.00820 24 -5.9311 2.06759 25 -5.8511 1.93823 26 0.1302 0.00000 27 0.3072 0.00000 28 0.5531 0.00000 29 0.6889 0.00000 30 0.8306 0.00000 31 1.0115 0.00000 32 1.2566 0.00000 33 1.3849 0.00000 34 1.5009 0.00000 35 1.6420 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2225 2.00000 2 -23.9417 2.00000 3 -23.5129 2.00000 4 -23.2360 2.00000 5 -14.0768 2.00000 6 -13.3611 2.00000 7 -12.6252 2.00000 8 -11.5027 2.00000 9 -10.4298 2.00000 10 -9.8495 2.00000 11 -9.3683 2.00000 12 -9.2491 2.00000 13 -8.7938 2.00000 14 -8.7828 2.00000 15 -8.3261 2.00000 16 -8.0694 2.00000 17 -7.8259 2.00000 18 -7.2479 2.00000 19 -7.1679 2.00000 20 -6.9492 2.00000 21 -6.7068 2.00000 22 -6.3556 2.00004 23 -6.1483 2.00756 24 -5.9315 2.06773 25 -5.8463 1.92218 26 0.1847 0.00000 27 0.3155 0.00000 28 0.5696 0.00000 29 0.6263 0.00000 30 0.8742 0.00000 31 1.1153 0.00000 32 1.2292 0.00000 33 1.3560 0.00000 34 1.4581 0.00000 35 1.6462 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 13.681 -16.764 -0.039 -0.021 0.005 0.050 0.027 -0.006 -16.764 20.570 0.050 0.027 -0.006 -0.063 -0.034 0.007 -0.039 0.050 -10.257 0.019 -0.050 12.671 -0.026 0.067 -0.021 0.027 0.019 -10.253 0.060 -0.026 12.666 -0.080 0.005 -0.006 -0.050 0.060 -10.339 0.067 -0.080 12.781 0.050 -0.063 12.671 -0.026 0.067 -15.573 0.035 -0.090 0.027 -0.034 -0.026 12.666 -0.080 0.035 -15.565 0.107 -0.006 0.007 0.067 -0.080 12.781 -0.090 0.107 -15.720 total augmentation occupancy for first ion, spin component: 1 3.020 0.578 0.139 0.071 -0.016 0.056 0.029 -0.007 0.578 0.141 0.128 0.069 -0.015 0.025 0.013 -0.003 0.139 0.128 2.290 -0.040 0.101 0.292 -0.026 0.068 0.071 0.069 -0.040 2.286 -0.122 -0.026 0.287 -0.082 -0.016 -0.015 0.101 -0.122 2.457 0.068 -0.083 0.404 0.056 0.025 0.292 -0.026 0.068 0.042 -0.008 0.019 0.029 0.013 -0.026 0.287 -0.083 -0.008 0.042 -0.023 -0.007 -0.003 0.068 -0.082 0.404 0.019 -0.023 0.075 ------------------------ 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 79.68699 1112.60768 -211.13475 -26.66215 -142.39388 -652.59444 Hartree 833.56693 1515.33193 605.98649 -13.63980 -79.86269 -476.80085 E(xc) -204.33607 -203.42748 -204.47374 -0.08091 -0.24623 -0.36448 Local -1500.41443 -3174.45579 -986.15968 32.56471 210.86457 1119.97157 n-local 15.76879 15.44322 16.49284 -0.48728 0.05971 0.64212 augment 7.87571 6.30760 7.90768 0.61416 0.60676 0.17032 Kinetic 757.55269 716.67801 761.89465 8.22894 10.51275 7.77585 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.7663376 -3.9817743 -1.9534546 0.5376801 -0.4590052 -1.1999025 in kB -4.4321634 -6.3795085 -3.1297807 0.8614588 -0.7354077 -1.9224566 external PRESSURE = -4.6471509 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 ----------------------------------------------------------------------------------------------- -.466E+02 0.180E+03 0.690E+02 0.485E+02 -.196E+03 -.777E+02 -.185E+01 0.161E+02 0.883E+01 -.397E-04 -.312E-03 0.419E-03 -.536E+02 -.494E+02 0.108E+03 0.393E+02 0.470E+02 -.112E+03 0.145E+02 0.233E+01 0.385E+01 0.342E-03 -.168E-03 0.260E-03 0.631E+02 0.799E+02 -.170E+03 -.581E+02 -.854E+02 0.186E+03 -.519E+01 0.548E+01 -.158E+02 -.738E-04 -.850E-03 0.225E-03 0.476E+02 -.135E+03 0.249E+02 -.170E+02 0.121E+03 -.350E+02 -.306E+02 0.143E+02 0.982E+01 0.415E-03 0.523E-04 0.491E-04 0.997E+02 0.151E+03 -.166E+01 -.102E+03 -.153E+03 0.131E+01 0.239E+01 0.246E+01 0.223E+00 -.108E-02 0.957E-04 0.114E-02 -.165E+03 0.605E+02 0.404E+02 0.169E+03 -.617E+02 -.410E+02 -.403E+01 0.183E+01 0.431E+00 0.144E-02 -.729E-03 0.120E-04 0.986E+02 -.669E+02 -.153E+03 -.994E+02 0.695E+02 0.155E+03 0.736E+00 -.283E+01 -.150E+01 0.365E-03 -.536E-03 -.592E-03 -.557E+02 -.145E+03 0.491E+02 0.568E+02 0.149E+03 -.504E+02 -.826E+00 -.407E+01 0.113E+01 0.130E-03 0.141E-02 0.507E-04 0.569E+01 0.442E+02 -.252E+02 -.545E+01 -.470E+02 0.269E+02 -.201E+00 0.269E+01 -.171E+01 -.820E-04 -.218E-04 0.143E-04 0.427E+02 0.186E+02 0.292E+02 -.450E+02 -.188E+02 -.312E+02 0.232E+01 0.175E+00 0.209E+01 -.560E-04 -.513E-04 0.735E-04 -.306E+02 0.221E+02 0.405E+02 0.320E+02 -.234E+02 -.434E+02 -.130E+01 0.122E+01 0.271E+01 0.139E-03 -.150E-03 0.166E-04 -.453E+02 0.641E+01 -.268E+02 0.475E+02 -.629E+01 0.292E+02 -.221E+01 -.105E+00 -.226E+01 0.852E-04 -.888E-04 -.297E-04 0.477E+02 -.949E+01 -.193E+02 -.506E+02 0.969E+01 0.198E+02 0.305E+01 -.265E+00 -.428E+00 -.727E-04 -.664E-04 0.316E-04 -.134E+02 -.199E+02 -.473E+02 0.151E+02 0.209E+02 0.499E+02 -.179E+01 -.976E+00 -.248E+01 0.182E-04 0.518E-05 -.284E-05 0.185E+02 -.369E+02 0.150E+02 -.210E+02 0.384E+02 -.149E+02 0.264E+01 -.152E+01 -.234E+00 0.200E-04 0.154E-03 0.707E-04 -.188E+02 -.197E+02 0.383E+02 0.199E+02 0.202E+02 -.409E+02 -.108E+01 -.583E+00 0.275E+01 0.545E-04 0.169E-03 -.119E-04 -.321E+02 -.260E+02 -.201E+02 0.337E+02 0.268E+02 0.220E+02 -.187E+01 -.991E+00 -.209E+01 -.596E-04 0.113E-03 -.373E-04 0.589E+02 -.829E+02 0.399E+02 -.632E+02 0.893E+02 -.435E+02 0.408E+01 -.639E+01 0.368E+01 0.311E-03 -.309E-03 0.249E-03 ----------------------------------------------------------------------------------------------- 0.212E+02 -.288E+02 -.899E+01 -.142E-13 -.284E-13 -.107E-12 -.212E+02 0.288E+02 0.899E+01 0.185E-02 -.128E-02 0.193E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64085 2.46401 4.86081 0.008026 -0.078518 0.131027 5.32395 4.96154 4.12111 0.226343 -0.063130 0.008885 3.05483 3.53124 6.78629 -0.144402 -0.030174 0.109063 3.08817 5.92822 5.72684 0.032238 0.244730 -0.250879 3.26120 2.29633 5.73650 -0.111432 -0.024937 -0.125102 5.87671 3.43731 4.42894 -0.099046 0.669949 -0.179685 2.61634 5.09538 7.05370 -0.049042 -0.199434 0.234405 5.49664 6.60660 4.00636 0.279395 -0.191395 -0.112635 3.35606 1.04347 6.52805 0.041029 -0.025518 0.023676 2.14496 2.21677 4.74921 -0.037719 0.044647 0.072262 6.46808 2.88052 3.19747 0.048059 -0.098865 -0.220540 6.90881 3.48850 5.49638 0.001872 0.017106 0.169482 1.13746 5.22458 7.26241 0.146924 -0.063630 0.038561 3.42743 5.54704 8.21118 -0.123535 -0.016558 0.120957 4.20072 7.33677 4.11529 0.133858 -0.037871 -0.107814 6.04919 6.90194 2.63573 0.017878 -0.016343 0.217848 6.45116 7.10719 5.06880 -0.226457 -0.106671 -0.220936 2.59829 6.65774 5.32551 -0.143991 -0.023386 0.091426 ----------------------------------------------------------------------------------- total drift: 0.015678 -0.002752 -0.000498 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2030970829 eV energy without entropy= -90.2314298729 energy(sigma->0) = -90.21254135 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.979 0.005 4.219 2 1.232 2.968 0.004 4.204 3 1.234 2.980 0.005 4.219 4 1.241 2.969 0.010 4.221 5 0.671 0.959 0.311 1.940 6 0.669 0.960 0.310 1.940 7 0.674 0.964 0.306 1.944 8 0.683 0.957 0.197 1.837 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 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 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.153 16 0.149 0.001 0.000 0.150 17 0.148 0.001 0.000 0.149 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.106 User time (sec): 158.214 System time (sec): 0.892 Elapsed time (sec): 159.455 Maximum memory used (kb): 888136. Average memory used (kb): N/A Minor page faults: 171512 Major page faults: 0 Voluntary context switches: 5413