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 02:38:17 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 0.472 0.215 0.494- 5 1.64 6 1.64 2 0.563 0.452 0.400- 8 1.64 6 1.64 3 0.327 0.352 0.677- 7 1.65 5 1.65 4 0.371 0.582 0.541- 7 1.64 8 1.65 5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.298 0.514 0.671- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.508 0.599 0.452- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.338 0.100 0.677- 5 1.48 10 0.218 0.211 0.493- 5 1.49 11 0.659 0.231 0.325- 6 1.48 12 0.703 0.307 0.556- 6 1.49 13 0.152 0.539 0.657- 7 1.49 14 0.352 0.573 0.796- 7 1.49 15 0.322 0.887 0.417- 18 0.75 16 0.475 0.677 0.331- 8 1.48 17 0.613 0.665 0.536- 8 1.49 18 0.301 0.853 0.481- 15 0.75 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) 0.471922150 0.214748110 0.494161310 0.562978300 0.452322700 0.400343270 0.326541000 0.352301060 0.677085390 0.370950970 0.581814980 0.540530600 0.334851570 0.216168220 0.584717870 0.603811330 0.299255490 0.444462590 0.297615760 0.514254800 0.671092500 0.508471930 0.598679660 0.451572270 0.338346350 0.099969530 0.676787470 0.217740450 0.210971010 0.492797240 0.658981030 0.230513270 0.325051870 0.702627850 0.306937270 0.556000010 0.151700340 0.539171370 0.656937840 0.352295230 0.573439100 0.796121890 0.322245870 0.886769470 0.416640720 0.475166290 0.677451510 0.330574000 0.612533930 0.664888360 0.535651770 0.301305790 0.852862040 0.480529330 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) 0.47192215 0.21474811 0.49416131 0.56297830 0.45232270 0.40034327 0.32654100 0.35230106 0.67708539 0.37095097 0.58181498 0.54053060 0.33485157 0.21616822 0.58471787 0.60381133 0.29925549 0.44446259 0.29761576 0.51425480 0.67109250 0.50847193 0.59867966 0.45157227 0.33834635 0.09996953 0.67678747 0.21774045 0.21097101 0.49279724 0.65898103 0.23051327 0.32505187 0.70262785 0.30693727 0.55600001 0.15170034 0.53917137 0.65693784 0.35229523 0.57343910 0.79612189 0.32224587 0.88676947 0.41664072 0.47516629 0.67745151 0.33057400 0.61253393 0.66488836 0.53565177 0.30130579 0.85286204 0.48052933 position of ions in cartesian coordinates (Angst): 4.71922150 2.14748110 4.94161310 5.62978300 4.52322700 4.00343270 3.26541000 3.52301060 6.77085390 3.70950970 5.81814980 5.40530600 3.34851570 2.16168220 5.84717870 6.03811330 2.99255490 4.44462590 2.97615760 5.14254800 6.71092500 5.08471930 5.98679660 4.51572270 3.38346350 0.99969530 6.76787470 2.17740450 2.10971010 4.92797240 6.58981030 2.30513270 3.25051870 7.02627850 3.06937270 5.56000010 1.51700340 5.39171370 6.56937840 3.52295230 5.73439100 7.96121890 3.22245870 8.86769470 4.16640720 4.75166290 6.77451510 3.30574000 6.12533930 6.64888360 5.35651770 3.01305790 8.52862040 4.80529330 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1340 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 : 624 total energy-change (2. order) : 0.3743549E+03 (-0.1428022E+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 = 1073.54282402 -Hartree energ DENC = -2865.18158525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06581781 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01931480 eigenvalues EBANDS = -266.81633533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.35485403 eV energy without entropy = 374.33553924 energy(sigma->0) = 374.34841577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3719086E+03 (-0.3596262E+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 = 1073.54282402 -Hartree energ DENC = -2865.18158525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06581781 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00370653 eigenvalues EBANDS = -638.70935000 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.44623110 eV energy without entropy = 2.44252457 energy(sigma->0) = 2.44499559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9914011E+02 (-0.9880334E+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 = 1073.54282402 -Hartree energ DENC = -2865.18158525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06581781 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01442356 eigenvalues EBANDS = -737.86017850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.69388038 eV energy without entropy = -96.70830393 energy(sigma->0) = -96.69868823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4537984E+01 (-0.4528387E+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 = 1073.54282402 -Hartree energ DENC = -2865.18158525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06581781 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01860589 eigenvalues EBANDS = -742.40234445 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23186400 eV energy without entropy = -101.25046988 energy(sigma->0) = -101.23806596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8960183E-01 (-0.8956241E-01) number of electron 50.0000033 magnetization augmentation part 2.6982739 magnetization Broyden mixing: rms(total) = 0.22670E+01 rms(broyden)= 0.22661E+01 rms(prec ) = 0.27703E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -2865.18158525 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06581781 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01827307 eigenvalues EBANDS = -742.49161347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32146583 eV energy without entropy = -101.33973890 energy(sigma->0) = -101.32755686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8650060E+01 (-0.3087063E+01) number of electron 50.0000027 magnetization augmentation part 2.1296667 magnetization Broyden mixing: rms(total) = 0.11896E+01 rms(broyden)= 0.11893E+01 rms(prec ) = 0.13219E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 1.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -2967.08155454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89552488 PAW double counting = 3153.43519631 -3091.82362216 entropy T*S EENTRO = 0.01729455 eigenvalues EBANDS = -637.29221983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67140558 eV energy without entropy = -92.68870013 energy(sigma->0) = -92.67717043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8655508E+00 (-0.1709603E+00) number of electron 50.0000027 magnetization augmentation part 2.0438492 magnetization Broyden mixing: rms(total) = 0.47958E+00 rms(broyden)= 0.47952E+00 rms(prec ) = 0.58357E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.1128 1.4395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -2993.38352315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06891448 PAW double counting = 4865.51588553 -4804.02766579 entropy T*S EENTRO = 0.01535564 eigenvalues EBANDS = -612.17279665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80585473 eV energy without entropy = -91.82121037 energy(sigma->0) = -91.81097327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3765493E+00 (-0.5446576E-01) number of electron 50.0000027 magnetization augmentation part 2.0626847 magnetization Broyden mixing: rms(total) = 0.16283E+00 rms(broyden)= 0.16282E+00 rms(prec ) = 0.22208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.1940 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3009.04677427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37242411 PAW double counting = 5634.43577929 -5572.95838108 entropy T*S EENTRO = 0.01416239 eigenvalues EBANDS = -597.42449105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42930540 eV energy without entropy = -91.44346779 energy(sigma->0) = -91.43402619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8197372E-01 (-0.1308580E-01) number of electron 50.0000027 magnetization augmentation part 2.0649559 magnetization Broyden mixing: rms(total) = 0.42370E-01 rms(broyden)= 0.42348E-01 rms(prec ) = 0.85722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5801 2.4402 1.0969 1.0969 1.6865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3024.82400769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37449966 PAW double counting = 5934.48326133 -5873.05839492 entropy T*S EENTRO = 0.01413048 eigenvalues EBANDS = -582.51479574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34733168 eV energy without entropy = -91.36146215 energy(sigma->0) = -91.35204184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8750109E-02 (-0.4555889E-02) number of electron 50.0000027 magnetization augmentation part 2.0542445 magnetization Broyden mixing: rms(total) = 0.30338E-01 rms(broyden)= 0.30326E-01 rms(prec ) = 0.53406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6476 2.4822 2.4822 0.9505 1.1616 1.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3034.77889607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76470069 PAW double counting = 5947.41916708 -5886.00957077 entropy T*S EENTRO = 0.01446119 eigenvalues EBANDS = -572.92641890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33858157 eV energy without entropy = -91.35304276 energy(sigma->0) = -91.34340197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4380061E-02 (-0.1270452E-02) number of electron 50.0000027 magnetization augmentation part 2.0614891 magnetization Broyden mixing: rms(total) = 0.14029E-01 rms(broyden)= 0.14021E-01 rms(prec ) = 0.29803E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6645 2.8122 1.9502 1.9502 0.9518 1.1614 1.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3035.98443042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67009275 PAW double counting = 5866.30137595 -5804.84453451 entropy T*S EENTRO = 0.01440026 eigenvalues EBANDS = -571.67784087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34296163 eV energy without entropy = -91.35736189 energy(sigma->0) = -91.34776172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3013326E-02 (-0.2973984E-03) number of electron 50.0000027 magnetization augmentation part 2.0618906 magnetization Broyden mixing: rms(total) = 0.11160E-01 rms(broyden)= 0.11159E-01 rms(prec ) = 0.19365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7741 3.5852 2.5529 1.9929 0.9828 1.0107 1.1470 1.1470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3039.04902127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77108325 PAW double counting = 5883.55055298 -5822.09078538 entropy T*S EENTRO = 0.01435910 eigenvalues EBANDS = -568.72013884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34597496 eV energy without entropy = -91.36033406 energy(sigma->0) = -91.35076132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.3750264E-02 (-0.1395451E-03) number of electron 50.0000027 magnetization augmentation part 2.0595584 magnetization Broyden mixing: rms(total) = 0.43662E-02 rms(broyden)= 0.43633E-02 rms(prec ) = 0.88733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8589 4.4027 2.5504 2.1713 1.4201 0.9488 1.0510 1.1635 1.1635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3040.61629857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78412596 PAW double counting = 5883.73400809 -5822.27500235 entropy T*S EENTRO = 0.01440489 eigenvalues EBANDS = -567.16893846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34972522 eV energy without entropy = -91.36413011 energy(sigma->0) = -91.35452685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3309571E-02 (-0.6115802E-04) number of electron 50.0000027 magnetization augmentation part 2.0589904 magnetization Broyden mixing: rms(total) = 0.34786E-02 rms(broyden)= 0.34764E-02 rms(prec ) = 0.56589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9097 5.4451 2.6503 2.3476 1.5386 0.9143 1.0745 1.0745 1.0713 1.0713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3041.26740354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79276861 PAW double counting = 5890.68991839 -5829.23222105 entropy T*S EENTRO = 0.01444028 eigenvalues EBANDS = -566.52851269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35303479 eV energy without entropy = -91.36747507 energy(sigma->0) = -91.35784822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1482561E-02 (-0.1389953E-04) number of electron 50.0000027 magnetization augmentation part 2.0585814 magnetization Broyden mixing: rms(total) = 0.34338E-02 rms(broyden)= 0.34334E-02 rms(prec ) = 0.48176E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9954 6.2518 2.8306 2.3316 1.9677 1.2128 1.2128 0.9519 0.9519 1.1213 1.1213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3041.47273495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79727088 PAW double counting = 5892.30548341 -5830.84939529 entropy T*S EENTRO = 0.01442227 eigenvalues EBANDS = -566.32753888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35451735 eV energy without entropy = -91.36893962 energy(sigma->0) = -91.35932477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1365631E-02 (-0.3538105E-04) number of electron 50.0000027 magnetization augmentation part 2.0597847 magnetization Broyden mixing: rms(total) = 0.19552E-02 rms(broyden)= 0.19527E-02 rms(prec ) = 0.27285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0302 6.9414 3.2750 2.5508 1.9890 1.1594 1.1594 1.2385 0.9557 0.9557 1.0536 1.0536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3041.30174257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78188389 PAW double counting = 5884.79041062 -5823.33136797 entropy T*S EENTRO = 0.01439346 eigenvalues EBANDS = -566.48743561 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35588298 eV energy without entropy = -91.37027644 energy(sigma->0) = -91.36068080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.3271051E-03 (-0.6735749E-05) number of electron 50.0000027 magnetization augmentation part 2.0597779 magnetization Broyden mixing: rms(total) = 0.12519E-02 rms(broyden)= 0.12514E-02 rms(prec ) = 0.16354E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9793 7.0235 3.3739 2.5642 2.1759 1.5460 1.0675 1.0675 1.1285 1.1285 0.9270 0.9270 0.8221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3041.32039174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78264682 PAW double counting = 5886.04086618 -5824.58243307 entropy T*S EENTRO = 0.01441329 eigenvalues EBANDS = -566.46928677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35621009 eV energy without entropy = -91.37062338 energy(sigma->0) = -91.36101452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.2236345E-03 (-0.3513604E-05) number of electron 50.0000027 magnetization augmentation part 2.0597225 magnetization Broyden mixing: rms(total) = 0.10447E-02 rms(broyden)= 0.10444E-02 rms(prec ) = 0.12917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0428 7.3427 4.1548 2.6181 2.4456 1.8181 1.1603 1.1603 1.0840 1.0840 0.9160 0.9160 0.9282 0.9282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3041.28186595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78083316 PAW double counting = 5885.22722516 -5823.76857593 entropy T*S EENTRO = 0.01441569 eigenvalues EBANDS = -566.50644107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35643372 eV energy without entropy = -91.37084941 energy(sigma->0) = -91.36123895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8760819E-04 (-0.1059924E-05) number of electron 50.0000027 magnetization augmentation part 2.0595436 magnetization Broyden mixing: rms(total) = 0.46259E-03 rms(broyden)= 0.46243E-03 rms(prec ) = 0.59775E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0314 7.5865 4.3236 2.7340 2.3960 1.8959 1.0245 1.0245 1.1636 1.1636 1.1172 1.1172 0.9780 0.9780 0.9370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3041.29044473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78178740 PAW double counting = 5886.21372847 -5824.75546286 entropy T*S EENTRO = 0.01441464 eigenvalues EBANDS = -566.49851946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35652133 eV energy without entropy = -91.37093597 energy(sigma->0) = -91.36132621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3327580E-04 (-0.9340858E-06) number of electron 50.0000027 magnetization augmentation part 2.0594520 magnetization Broyden mixing: rms(total) = 0.23347E-03 rms(broyden)= 0.23294E-03 rms(prec ) = 0.31996E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0426 7.8060 4.6066 2.6898 2.6898 1.8183 1.8183 0.9961 0.9961 1.1391 1.1391 1.1031 1.1031 0.8929 0.9204 0.9204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3041.29903416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78248777 PAW double counting = 5886.54426157 -5825.08611961 entropy T*S EENTRO = 0.01440937 eigenvalues EBANDS = -566.49053475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35655461 eV energy without entropy = -91.37096397 energy(sigma->0) = -91.36135773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1764665E-04 (-0.2898420E-06) number of electron 50.0000027 magnetization augmentation part 2.0594504 magnetization Broyden mixing: rms(total) = 0.24505E-03 rms(broyden)= 0.24502E-03 rms(prec ) = 0.30730E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0281 7.9202 4.7935 2.7968 2.6912 2.0679 1.8692 1.0347 1.0347 1.1641 1.1641 1.0726 1.0726 0.9303 0.9303 0.9540 0.9540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3041.29558226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78228856 PAW double counting = 5886.69175555 -5825.23363318 entropy T*S EENTRO = 0.01441063 eigenvalues EBANDS = -566.49378676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35657225 eV energy without entropy = -91.37098288 energy(sigma->0) = -91.36137579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.3737806E-05 (-0.8237614E-07) number of electron 50.0000027 magnetization augmentation part 2.0594504 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1073.54282402 -Hartree energ DENC = -3041.29618867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78232653 PAW double counting = 5886.72382274 -5825.26569358 entropy T*S EENTRO = 0.01441191 eigenvalues EBANDS = -566.49323014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35657599 eV energy without entropy = -91.37098790 energy(sigma->0) = -91.36137996 -------------------------------------------------------------------------------------------------------- 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 -79.6928 2 -79.7045 3 -79.7296 4 -79.7349 5 -93.1394 6 -93.1384 7 -93.1635 8 -93.1484 9 -39.6830 10 -39.6620 11 -39.6969 12 -39.6387 13 -39.7002 14 -39.6989 15 -40.3864 16 -39.6845 17 -39.6745 18 -40.3958 E-fermi : -5.7277 XC(G=0): -2.5977 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3175 2.00000 2 -23.7932 2.00000 3 -23.7901 2.00000 4 -23.2435 2.00000 5 -14.2770 2.00000 6 -13.0728 2.00000 7 -13.0125 2.00000 8 -11.0481 2.00000 9 -10.2916 2.00000 10 -9.6697 2.00000 11 -9.4133 2.00000 12 -9.1829 2.00000 13 -9.1459 2.00000 14 -8.9922 2.00000 15 -8.7963 2.00000 16 -8.4849 2.00000 17 -8.1166 2.00000 18 -7.6938 2.00000 19 -7.6261 2.00000 20 -7.1561 2.00000 21 -6.9582 2.00000 22 -6.8452 2.00000 23 -6.2344 2.00199 24 -6.1801 2.00627 25 -5.8905 1.98689 26 0.1893 0.00000 27 0.4001 0.00000 28 0.5000 0.00000 29 0.5899 0.00000 30 0.7510 0.00000 31 1.2984 0.00000 32 1.4109 0.00000 33 1.5094 0.00000 34 1.5243 0.00000 35 1.7747 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3179 2.00000 2 -23.7937 2.00000 3 -23.7906 2.00000 4 -23.2440 2.00000 5 -14.2772 2.00000 6 -13.0733 2.00000 7 -13.0127 2.00000 8 -11.0487 2.00000 9 -10.2899 2.00000 10 -9.6718 2.00000 11 -9.4131 2.00000 12 -9.1840 2.00000 13 -9.1468 2.00000 14 -8.9926 2.00000 15 -8.7963 2.00000 16 -8.4854 2.00000 17 -8.1172 2.00000 18 -7.6944 2.00000 19 -7.6272 2.00000 20 -7.1574 2.00000 21 -6.9591 2.00000 22 -6.8462 2.00000 23 -6.2313 2.00214 24 -6.1800 2.00629 25 -5.8979 2.00390 26 0.3180 0.00000 27 0.3390 0.00000 28 0.5895 0.00000 29 0.6755 0.00000 30 0.7193 0.00000 31 0.9479 0.00000 32 1.4268 0.00000 33 1.4754 0.00000 34 1.6750 0.00000 35 1.7134 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3179 2.00000 2 -23.7936 2.00000 3 -23.7907 2.00000 4 -23.2440 2.00000 5 -14.2766 2.00000 6 -13.0747 2.00000 7 -13.0130 2.00000 8 -11.0473 2.00000 9 -10.2679 2.00000 10 -9.6461 2.00000 11 -9.4842 2.00000 12 -9.2857 2.00000 13 -9.1457 2.00000 14 -8.9087 2.00000 15 -8.7206 2.00000 16 -8.4856 2.00000 17 -8.1482 2.00000 18 -7.6918 2.00000 19 -7.6264 2.00000 20 -7.1581 2.00000 21 -6.9577 2.00000 22 -6.8582 2.00000 23 -6.2346 2.00198 24 -6.1836 2.00586 25 -5.8867 1.97742 26 0.2694 0.00000 27 0.4715 0.00000 28 0.5081 0.00000 29 0.6491 0.00000 30 0.9340 0.00000 31 1.0916 0.00000 32 1.2792 0.00000 33 1.3853 0.00000 34 1.5812 0.00000 35 1.6998 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3179 2.00000 2 -23.7937 2.00000 3 -23.7906 2.00000 4 -23.2440 2.00000 5 -14.2772 2.00000 6 -13.0731 2.00000 7 -13.0127 2.00000 8 -11.0486 2.00000 9 -10.2916 2.00000 10 -9.6701 2.00000 11 -9.4137 2.00000 12 -9.1834 2.00000 13 -9.1468 2.00000 14 -8.9929 2.00000 15 -8.7966 2.00000 16 -8.4845 2.00000 17 -8.1176 2.00000 18 -7.6944 2.00000 19 -7.6270 2.00000 20 -7.1575 2.00000 21 -6.9576 2.00000 22 -6.8460 2.00000 23 -6.2349 2.00197 24 -6.1819 2.00606 25 -5.8923 1.99137 26 0.3047 0.00000 27 0.4300 0.00000 28 0.4881 0.00000 29 0.6575 0.00000 30 0.7468 0.00000 31 0.8630 0.00000 32 1.3004 0.00000 33 1.6279 0.00000 34 1.6553 0.00000 35 1.7520 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3179 2.00000 2 -23.7936 2.00000 3 -23.7906 2.00000 4 -23.2440 2.00000 5 -14.2766 2.00000 6 -13.0750 2.00000 7 -13.0130 2.00000 8 -11.0473 2.00000 9 -10.2660 2.00000 10 -9.6479 2.00000 11 -9.4837 2.00000 12 -9.2857 2.00000 13 -9.1463 2.00000 14 -8.9088 2.00000 15 -8.7202 2.00000 16 -8.4855 2.00000 17 -8.1483 2.00000 18 -7.6918 2.00000 19 -7.6265 2.00000 20 -7.1582 2.00000 21 -6.9579 2.00000 22 -6.8582 2.00000 23 -6.2314 2.00213 24 -6.1823 2.00601 25 -5.8935 1.99414 26 0.3346 0.00000 27 0.5359 0.00000 28 0.5768 0.00000 29 0.6602 0.00000 30 0.9155 0.00000 31 1.0599 0.00000 32 1.2313 0.00000 33 1.4334 0.00000 34 1.4660 0.00000 35 1.5120 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3178 2.00000 2 -23.7936 2.00000 3 -23.7907 2.00000 4 -23.2439 2.00000 5 -14.2766 2.00000 6 -13.0748 2.00000 7 -13.0129 2.00000 8 -11.0474 2.00000 9 -10.2677 2.00000 10 -9.6461 2.00000 11 -9.4841 2.00000 12 -9.2856 2.00000 13 -9.1463 2.00000 14 -8.9090 2.00000 15 -8.7206 2.00000 16 -8.4846 2.00000 17 -8.1487 2.00000 18 -7.6919 2.00000 19 -7.6265 2.00000 20 -7.1582 2.00000 21 -6.9565 2.00000 22 -6.8578 2.00000 23 -6.2344 2.00199 24 -6.1845 2.00576 25 -5.8877 1.98011 26 0.3771 0.00000 27 0.4117 0.00000 28 0.5693 0.00000 29 0.6951 0.00000 30 0.9151 0.00000 31 1.0268 0.00000 32 1.2272 0.00000 33 1.3525 0.00000 34 1.5197 0.00000 35 1.7390 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3179 2.00000 2 -23.7937 2.00000 3 -23.7904 2.00000 4 -23.2441 2.00000 5 -14.2772 2.00000 6 -13.0733 2.00000 7 -13.0127 2.00000 8 -11.0486 2.00000 9 -10.2896 2.00000 10 -9.6716 2.00000 11 -9.4131 2.00000 12 -9.1839 2.00000 13 -9.1472 2.00000 14 -8.9930 2.00000 15 -8.7962 2.00000 16 -8.4844 2.00000 17 -8.1176 2.00000 18 -7.6944 2.00000 19 -7.6272 2.00000 20 -7.1578 2.00000 21 -6.9580 2.00000 22 -6.8458 2.00000 23 -6.2310 2.00215 24 -6.1809 2.00618 25 -5.8991 2.00635 26 0.3120 0.00000 27 0.3922 0.00000 28 0.5368 0.00000 29 0.7061 0.00000 30 0.8590 0.00000 31 1.0525 0.00000 32 1.1992 0.00000 33 1.4190 0.00000 34 1.5827 0.00000 35 1.7954 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3174 2.00000 2 -23.7933 2.00000 3 -23.7902 2.00000 4 -23.2436 2.00000 5 -14.2764 2.00000 6 -13.0747 2.00000 7 -13.0127 2.00000 8 -11.0468 2.00000 9 -10.2656 2.00000 10 -9.6476 2.00000 11 -9.4832 2.00000 12 -9.2853 2.00000 13 -9.1466 2.00000 14 -8.9085 2.00000 15 -8.7199 2.00000 16 -8.4842 2.00000 17 -8.1485 2.00000 18 -7.6912 2.00000 19 -7.6260 2.00000 20 -7.1579 2.00000 21 -6.9565 2.00000 22 -6.8571 2.00000 23 -6.2305 2.00218 24 -6.1830 2.00593 25 -5.8939 1.99492 26 0.3692 0.00000 27 0.5031 0.00000 28 0.5627 0.00000 29 0.6773 0.00000 30 1.0052 0.00000 31 1.1836 0.00000 32 1.2247 0.00000 33 1.3771 0.00000 34 1.5224 0.00000 35 1.6298 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 -16.763 -0.041 -0.020 0.003 0.051 0.025 -0.003 -16.763 20.569 0.052 0.025 -0.003 -0.066 -0.032 0.004 -0.041 0.052 -10.248 0.013 -0.037 12.659 -0.017 0.049 -0.020 0.025 0.013 -10.255 0.065 -0.017 12.668 -0.087 0.003 -0.003 -0.037 0.065 -10.345 0.049 -0.087 12.788 0.051 -0.066 12.659 -0.017 0.049 -15.557 0.023 -0.066 0.025 -0.032 -0.017 12.668 -0.087 0.023 -15.569 0.117 -0.003 0.004 0.049 -0.087 12.788 -0.066 0.117 -15.730 total augmentation occupancy for first ion, spin component: 1 3.013 0.575 0.143 0.068 -0.009 0.058 0.027 -0.004 0.575 0.140 0.133 0.064 -0.008 0.026 0.013 -0.002 0.143 0.133 2.263 -0.029 0.073 0.278 -0.019 0.051 0.068 0.064 -0.029 2.299 -0.126 -0.018 0.291 -0.089 -0.009 -0.008 0.073 -0.126 2.460 0.051 -0.089 0.411 0.058 0.026 0.278 -0.018 0.051 0.038 -0.005 0.014 0.027 0.013 -0.019 0.291 -0.089 -0.005 0.043 -0.025 -0.004 -0.002 0.051 -0.089 0.411 0.014 -0.025 0.077 ------------------------ 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 86.57718 1237.86199 -250.89846 -62.38526 -55.63574 -732.43123 Hartree 794.28580 1689.58814 557.41562 -48.31913 -36.38211 -473.65638 E(xc) -204.57958 -204.00571 -204.67798 -0.01979 -0.10668 -0.65466 Local -1461.29532 -3487.52490 -891.93604 110.67846 87.97097 1180.81384 n-local 15.12217 14.52592 14.96246 -0.11633 0.36188 0.85945 augment 7.62558 6.96132 7.88163 0.02649 0.05988 0.79207 Kinetic 751.65095 732.34793 756.54630 -0.03950 3.59827 24.16888 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0801668 -2.7122468 -3.1734046 -0.1750524 -0.1335292 -0.1080225 in kB -4.9349734 -4.3455003 -5.0843569 -0.2804649 -0.2139375 -0.1730712 external PRESSURE = -4.7882768 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 ----------------------------------------------------------------------------------------------- -.352E+02 0.186E+03 0.584E+02 0.363E+02 -.203E+03 -.666E+02 -.101E+01 0.168E+02 0.812E+01 0.359E-04 -.331E-04 0.944E-04 -.120E+03 -.420E+02 0.168E+03 0.123E+03 0.433E+02 -.187E+03 -.255E+01 -.123E+01 0.190E+02 0.111E-03 0.228E-03 -.478E-03 0.744E+02 0.559E+02 -.191E+03 -.704E+02 -.611E+02 0.210E+03 -.408E+01 0.522E+01 -.192E+02 -.492E-04 -.189E-04 0.456E-03 0.926E+02 -.156E+03 0.184E+02 -.105E+03 0.166E+03 -.269E+02 0.126E+02 -.992E+01 0.850E+01 -.113E-03 0.221E-03 -.599E-04 0.113E+03 0.140E+03 -.220E+02 -.116E+03 -.142E+03 0.220E+02 0.254E+01 0.235E+01 -.177E-01 -.254E-03 0.232E-03 0.422E-03 -.167E+03 0.782E+02 0.404E+02 0.171E+03 -.792E+02 -.403E+02 -.334E+01 0.999E+00 -.127E+00 0.131E-03 0.475E-03 -.207E-03 0.110E+03 -.896E+02 -.130E+03 -.111E+03 0.913E+02 0.132E+03 0.176E+01 -.171E+01 -.216E+01 0.216E-03 -.124E-03 -.155E-03 -.792E+02 -.153E+03 0.570E+02 0.809E+02 0.156E+03 -.577E+02 -.171E+01 -.295E+01 0.773E+00 -.210E-03 -.282E-03 0.375E-04 0.847E+01 0.407E+02 -.317E+02 -.839E+01 -.433E+02 0.337E+02 -.804E-01 0.252E+01 -.200E+01 -.374E-04 -.430E-04 0.495E-04 0.457E+02 0.162E+02 0.255E+02 -.482E+02 -.164E+02 -.275E+02 0.248E+01 0.122E+00 0.195E+01 -.463E-04 0.103E-05 0.182E-04 -.298E+02 0.258E+02 0.393E+02 0.309E+02 -.272E+02 -.419E+02 -.119E+01 0.149E+01 0.260E+01 0.335E-04 -.389E-05 -.661E-04 -.458E+02 0.724E+01 -.283E+02 0.478E+02 -.712E+01 0.306E+02 -.208E+01 -.162E+00 -.234E+01 0.468E-04 0.316E-04 0.370E-04 0.512E+02 -.152E+02 -.851E+01 -.544E+02 0.157E+02 0.820E+01 0.313E+01 -.538E+00 0.308E+00 -.157E-04 -.522E-05 0.352E-04 -.524E+01 -.246E+02 -.484E+02 0.641E+01 0.258E+02 0.511E+02 -.117E+01 -.127E+01 -.268E+01 0.110E-04 0.204E-04 0.368E-04 0.394E+01 -.128E+02 0.272E+02 -.258E+01 0.151E+02 -.314E+02 -.139E+01 -.225E+01 0.427E+01 0.288E-04 -.189E-04 0.409E-04 0.170E+01 -.323E+02 0.427E+02 -.242E+01 0.340E+02 -.454E+02 0.736E+00 -.172E+01 0.265E+01 0.675E-05 0.197E-04 -.273E-04 -.395E+02 -.322E+02 -.191E+02 0.417E+02 0.335E+02 0.208E+02 -.218E+01 -.140E+01 -.176E+01 -.193E-04 0.586E-05 0.839E-05 0.175E+02 -.107E+01 -.114E+02 -.189E+02 -.116E+01 0.156E+02 0.141E+01 0.228E+01 -.425E+01 0.477E-04 0.658E-05 0.384E-05 ----------------------------------------------------------------------------------------------- -.392E+01 -.865E+01 -.136E+02 0.746E-13 0.122E-13 -.139E-12 0.388E+01 0.862E+01 0.136E+02 -.761E-04 0.713E-03 0.247E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71922 2.14748 4.94161 0.020690 0.025343 -0.004612 5.62978 4.52323 4.00343 0.006817 -0.011948 0.018562 3.26541 3.52301 6.77085 -0.001618 0.028204 -0.008432 3.70951 5.81815 5.40531 0.045044 0.002788 -0.027356 3.34852 2.16168 5.84718 0.005043 -0.018384 0.003476 6.03811 2.99255 4.44463 -0.000986 -0.007983 0.004531 2.97616 5.14255 6.71093 -0.008807 -0.000901 0.009147 5.08472 5.98680 4.51572 -0.049340 -0.009601 0.016184 3.38346 0.99970 6.76787 0.001442 -0.017783 0.023949 2.17740 2.10971 4.92797 0.005793 -0.000330 -0.005851 6.58981 2.30513 3.25052 -0.000850 0.006235 0.010597 7.02628 3.06937 5.56000 -0.006996 -0.032762 -0.011057 1.51700 5.39171 6.56938 -0.002125 -0.007012 0.000761 3.52295 5.73439 7.96122 0.004012 -0.010055 -0.000863 3.22246 8.86769 4.16641 -0.026377 0.011461 0.056776 4.75166 6.77452 3.30574 0.012172 0.018768 -0.002781 6.12534 6.64888 5.35652 -0.006036 -0.029885 -0.025484 3.01306 8.52862 4.80529 0.002120 0.053847 -0.057547 ----------------------------------------------------------------------------------- total drift: -0.037057 -0.031054 0.001825 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3565759903 eV energy without entropy= -91.3709879040 energy(sigma->0) = -91.36137996 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.975 0.005 4.215 2 1.236 2.973 0.005 4.214 3 1.237 2.970 0.005 4.212 4 1.236 2.974 0.005 4.215 5 0.673 0.956 0.305 1.933 6 0.672 0.956 0.306 1.933 7 0.673 0.956 0.305 1.935 8 0.673 0.955 0.304 1.932 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 159.322 User time (sec): 158.478 System time (sec): 0.844 Elapsed time (sec): 159.650 Maximum memory used (kb): 888676. Average memory used (kb): N/A Minor page faults: 152085 Major page faults: 0 Voluntary context switches: 5518