vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:48:56 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 0.470 0.223 0.491- 5 1.64 6 1.65 2 0.547 0.471 0.408- 6 1.62 8 1.63 3 0.325 0.353 0.680- 7 1.65 5 1.65 4 0.363 0.584 0.544- 7 1.65 8 1.70 5 0.331 0.223 0.578- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.595 0.321 0.445- 11 1.48 12 1.49 2 1.62 1 1.65 7 0.295 0.515 0.678- 14 1.49 13 1.49 3 1.65 4 1.65 8 0.498 0.621 0.447- 17 1.49 16 1.52 2 1.63 4 1.70 9 0.327 0.100 0.662- 5 1.49 10 0.215 0.231 0.484- 5 1.49 11 0.654 0.269 0.320- 6 1.48 12 0.691 0.329 0.559- 6 1.49 13 0.148 0.540 0.670- 7 1.49 14 0.355 0.572 0.802- 7 1.49 15 0.367 0.795 0.436- 16 0.505 0.679 0.307- 8 1.52 17 0.596 0.695 0.532- 8 1.49 18 0.330 0.751 0.489- 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) 0.470132090 0.223222470 0.490698660 0.547138150 0.471377030 0.408232060 0.325291210 0.353235760 0.679965730 0.362952790 0.583846640 0.544291520 0.331031530 0.223124130 0.578082330 0.594989300 0.321282070 0.445119700 0.294760680 0.514919610 0.677539830 0.497634160 0.621431610 0.447399780 0.327030260 0.100098840 0.662109030 0.215002170 0.230671120 0.484148660 0.654111640 0.268787340 0.319995640 0.690609150 0.328567690 0.558878000 0.147727790 0.540489210 0.669998640 0.354610040 0.571602030 0.801525590 0.366786780 0.795374160 0.435678400 0.504899300 0.678685940 0.306607080 0.595594990 0.694992940 0.532077130 0.329784060 0.750809400 0.488710220 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) 0.47013209 0.22322247 0.49069866 0.54713815 0.47137703 0.40823206 0.32529121 0.35323576 0.67996573 0.36295279 0.58384664 0.54429152 0.33103153 0.22312413 0.57808233 0.59498930 0.32128207 0.44511970 0.29476068 0.51491961 0.67753983 0.49763416 0.62143161 0.44739978 0.32703026 0.10009884 0.66210903 0.21500217 0.23067112 0.48414866 0.65411164 0.26878734 0.31999564 0.69060915 0.32856769 0.55887800 0.14772779 0.54048921 0.66999864 0.35461004 0.57160203 0.80152559 0.36678678 0.79537416 0.43567840 0.50489930 0.67868594 0.30660708 0.59559499 0.69499294 0.53207713 0.32978406 0.75080940 0.48871022 position of ions in cartesian coordinates (Angst): 4.70132090 2.23222470 4.90698660 5.47138150 4.71377030 4.08232060 3.25291210 3.53235760 6.79965730 3.62952790 5.83846640 5.44291520 3.31031530 2.23124130 5.78082330 5.94989300 3.21282070 4.45119700 2.94760680 5.14919610 6.77539830 4.97634160 6.21431610 4.47399780 3.27030260 1.00098840 6.62109030 2.15002170 2.30671120 4.84148660 6.54111640 2.68787340 3.19995640 6.90609150 3.28567690 5.58878000 1.47727790 5.40489210 6.69998640 3.54610040 5.71602030 8.01525590 3.66786780 7.95374160 4.35678400 5.04899300 6.78685940 3.06607080 5.95594990 6.94992940 5.32077130 3.29784060 7.50809400 4.88710220 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1350 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3751138E+03 (-0.1430693E+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 = 1141.10734559 -Hartree energ DENC = -2931.82999176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54713002 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00361365 eigenvalues EBANDS = -267.43192163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.11376656 eV energy without entropy = 375.11738021 energy(sigma->0) = 375.11497111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3715259E+03 (-0.3594090E+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 = 1141.10734559 -Hartree energ DENC = -2931.82999176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54713002 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00743075 eigenvalues EBANDS = -638.96883654 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.58789605 eV energy without entropy = 3.58046530 energy(sigma->0) = 3.58541913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9918053E+02 (-0.9885646E+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 = 1141.10734559 -Hartree energ DENC = -2931.82999176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54713002 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01576611 eigenvalues EBANDS = -738.15770608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59263813 eV energy without entropy = -95.60840424 energy(sigma->0) = -95.59789350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4573939E+01 (-0.4563076E+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 = 1141.10734559 -Hartree energ DENC = -2931.82999176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54713002 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01909428 eigenvalues EBANDS = -742.73497300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16657688 eV energy without entropy = -100.18567116 energy(sigma->0) = -100.17294164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9421536E-01 (-0.9417312E-01) number of electron 50.0000018 magnetization augmentation part 2.7017935 magnetization Broyden mixing: rms(total) = 0.22583E+01 rms(broyden)= 0.22574E+01 rms(prec ) = 0.27616E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -2931.82999176 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.54713002 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01874943 eigenvalues EBANDS = -742.82884350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26079224 eV energy without entropy = -100.27954166 energy(sigma->0) = -100.26704204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8614716E+01 (-0.3095717E+01) number of electron 50.0000017 magnetization augmentation part 2.1347333 magnetization Broyden mixing: rms(total) = 0.11775E+01 rms(broyden)= 0.11772E+01 rms(prec ) = 0.13082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1865 1.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3034.44021286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.25937245 PAW double counting = 3140.89648993 -3079.27698299 entropy T*S EENTRO = 0.02472920 eigenvalues EBANDS = -636.85196916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64607664 eV energy without entropy = -91.67080584 energy(sigma->0) = -91.65431971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8207297E+00 (-0.1729182E+00) number of electron 50.0000017 magnetization augmentation part 2.0439976 magnetization Broyden mixing: rms(total) = 0.48047E+00 rms(broyden)= 0.48040E+00 rms(prec ) = 0.58546E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 1.1250 1.4073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3061.39710124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.36901159 PAW double counting = 4827.59549666 -4766.09652174 entropy T*S EENTRO = 0.02462577 eigenvalues EBANDS = -611.06335477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82534695 eV energy without entropy = -90.84997272 energy(sigma->0) = -90.83355554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3786118E+00 (-0.5205037E-01) number of electron 50.0000016 magnetization augmentation part 2.0642363 magnetization Broyden mixing: rms(total) = 0.16816E+00 rms(broyden)= 0.16814E+00 rms(prec ) = 0.22999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4699 2.1922 1.1087 1.1087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3077.07222888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.60132664 PAW double counting = 5558.56397788 -5497.06416804 entropy T*S EENTRO = 0.02151259 eigenvalues EBANDS = -596.23965208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44673511 eV energy without entropy = -90.46824770 energy(sigma->0) = -90.45390598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9256669E-01 (-0.1336691E-01) number of electron 50.0000016 magnetization augmentation part 2.0661956 magnetization Broyden mixing: rms(total) = 0.42083E-01 rms(broyden)= 0.42062E-01 rms(prec ) = 0.86877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5551 2.4069 1.0924 1.0924 1.6288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3093.67588585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61951600 PAW double counting = 5864.61615610 -5803.16853707 entropy T*S EENTRO = 0.01947444 eigenvalues EBANDS = -580.50738884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35416842 eV energy without entropy = -90.37364286 energy(sigma->0) = -90.36065990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9621561E-02 (-0.4334235E-02) number of electron 50.0000016 magnetization augmentation part 2.0565777 magnetization Broyden mixing: rms(total) = 0.30283E-01 rms(broyden)= 0.30271E-01 rms(prec ) = 0.54605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6358 2.4628 2.4628 0.9513 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3103.24250347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99209311 PAW double counting = 5876.26934857 -5814.83335452 entropy T*S EENTRO = 0.01872377 eigenvalues EBANDS = -571.29135110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34454686 eV energy without entropy = -90.36327063 energy(sigma->0) = -90.35078812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.4672321E-02 (-0.1308944E-02) number of electron 50.0000016 magnetization augmentation part 2.0639849 magnetization Broyden mixing: rms(total) = 0.16794E-01 rms(broyden)= 0.16784E-01 rms(prec ) = 0.31838E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5732 2.6463 2.2648 0.9594 1.2663 1.1514 1.1514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3105.09993519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92087954 PAW double counting = 5789.54430736 -5728.06156913 entropy T*S EENTRO = 0.01882921 eigenvalues EBANDS = -569.41422776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34921918 eV energy without entropy = -90.36804839 energy(sigma->0) = -90.35549558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1714197E-02 (-0.2221532E-03) number of electron 50.0000016 magnetization augmentation part 2.0630694 magnetization Broyden mixing: rms(total) = 0.12050E-01 rms(broyden)= 0.12049E-01 rms(prec ) = 0.22750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7196 3.2984 2.6820 0.9612 1.4045 1.3839 1.1536 1.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3107.37517657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00549438 PAW double counting = 5809.92371183 -5748.44304781 entropy T*S EENTRO = 0.01832326 eigenvalues EBANDS = -567.22273525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35093338 eV energy without entropy = -90.36925663 energy(sigma->0) = -90.35704113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.4790348E-02 (-0.3510381E-03) number of electron 50.0000016 magnetization augmentation part 2.0600175 magnetization Broyden mixing: rms(total) = 0.70861E-02 rms(broyden)= 0.70787E-02 rms(prec ) = 0.11937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6855 3.6262 2.5521 2.0332 0.9220 1.1059 1.1059 1.0694 1.0694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3109.56322951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03367607 PAW double counting = 5811.69232524 -5750.20734369 entropy T*S EENTRO = 0.01728589 eigenvalues EBANDS = -565.07093451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35572373 eV energy without entropy = -90.37300962 energy(sigma->0) = -90.36148569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1542578E-02 (-0.5346705E-04) number of electron 50.0000016 magnetization augmentation part 2.0606101 magnetization Broyden mixing: rms(total) = 0.54041E-02 rms(broyden)= 0.54037E-02 rms(prec ) = 0.89263E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7056 4.0839 2.4584 2.4584 1.1621 1.1621 0.9655 0.9021 1.0788 1.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3110.03528835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04416778 PAW double counting = 5815.24053033 -5753.75377186 entropy T*S EENTRO = 0.01734600 eigenvalues EBANDS = -564.61274698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35726630 eV energy without entropy = -90.37461230 energy(sigma->0) = -90.36304830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.2743118E-02 (-0.7729825E-04) number of electron 50.0000016 magnetization augmentation part 2.0600796 magnetization Broyden mixing: rms(total) = 0.39236E-02 rms(broyden)= 0.39209E-02 rms(prec ) = 0.59651E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8299 5.4788 2.6706 2.3434 1.5762 1.0818 1.0818 0.9530 0.9530 1.0800 1.0800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3110.57574690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05689296 PAW double counting = 5819.95716331 -5758.47424770 entropy T*S EENTRO = 0.01753717 eigenvalues EBANDS = -564.08410505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36000942 eV energy without entropy = -90.37754659 energy(sigma->0) = -90.36585515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1526844E-02 (-0.2328207E-04) number of electron 50.0000016 magnetization augmentation part 2.0609238 magnetization Broyden mixing: rms(total) = 0.31019E-02 rms(broyden)= 0.31012E-02 rms(prec ) = 0.43805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8171 5.9388 2.6776 2.5594 1.6424 1.0220 1.0220 1.0476 1.0476 0.8817 1.0746 1.0746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3110.52590093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04256311 PAW double counting = 5813.63774603 -5752.15363050 entropy T*S EENTRO = 0.01746262 eigenvalues EBANDS = -564.12227338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36153627 eV energy without entropy = -90.37899889 energy(sigma->0) = -90.36735714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.5917328E-03 (-0.1174339E-04) number of electron 50.0000016 magnetization augmentation part 2.0609170 magnetization Broyden mixing: rms(total) = 0.14023E-02 rms(broyden)= 0.14010E-02 rms(prec ) = 0.22767E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8076 6.2029 2.7456 2.3865 1.7610 1.0817 1.0817 1.1509 1.1509 1.1191 1.1191 0.9461 0.9461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3110.56431659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04293295 PAW double counting = 5815.10225277 -5753.61840811 entropy T*S EENTRO = 0.01724986 eigenvalues EBANDS = -564.08433567 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36212800 eV energy without entropy = -90.37937786 energy(sigma->0) = -90.36787795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) :-0.6133489E-03 (-0.1019464E-04) number of electron 50.0000016 magnetization augmentation part 2.0607621 magnetization Broyden mixing: rms(total) = 0.99710E-03 rms(broyden)= 0.99609E-03 rms(prec ) = 0.15040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9372 7.3304 3.5896 2.5987 2.1421 1.0755 1.0755 1.3326 1.1223 1.1223 0.9141 0.9141 0.9832 0.9832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3110.48198840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03785250 PAW double counting = 5814.51309298 -5753.02900505 entropy T*S EENTRO = 0.01715221 eigenvalues EBANDS = -564.16234238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36274135 eV energy without entropy = -90.37989356 energy(sigma->0) = -90.36845875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.2391439E-03 (-0.1926260E-05) number of electron 50.0000016 magnetization augmentation part 2.0608743 magnetization Broyden mixing: rms(total) = 0.85677E-03 rms(broyden)= 0.85670E-03 rms(prec ) = 0.11242E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9367 7.5097 3.8811 2.6356 2.1901 1.5948 1.0373 1.0373 1.0970 1.0970 1.1105 1.1105 0.9341 0.9390 0.9390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3110.46944768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03634906 PAW double counting = 5814.54804046 -5753.06379979 entropy T*S EENTRO = 0.01712089 eigenvalues EBANDS = -564.17374022 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36298049 eV energy without entropy = -90.38010138 energy(sigma->0) = -90.36868746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1006553E-03 (-0.2449094E-05) number of electron 50.0000016 magnetization augmentation part 2.0609748 magnetization Broyden mixing: rms(total) = 0.68368E-03 rms(broyden)= 0.68317E-03 rms(prec ) = 0.87850E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9351 7.6048 4.2214 2.5641 2.5641 1.7457 1.1144 1.1144 0.9981 0.9981 1.1285 1.1285 1.0448 1.0448 0.9208 0.8339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3110.45584173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03601138 PAW double counting = 5814.53765289 -5753.05339356 entropy T*S EENTRO = 0.01711123 eigenvalues EBANDS = -564.18711814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36308115 eV energy without entropy = -90.38019238 energy(sigma->0) = -90.36878489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 454 total energy-change (2. order) :-0.4733172E-04 (-0.5617286E-06) number of electron 50.0000016 magnetization augmentation part 2.0609207 magnetization Broyden mixing: rms(total) = 0.57526E-03 rms(broyden)= 0.57522E-03 rms(prec ) = 0.73394E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9567 7.8027 4.4536 2.6720 2.6720 1.8930 1.5151 1.1315 1.1315 1.1265 1.1265 0.9918 0.9918 0.9422 0.9422 0.9578 0.9578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3110.44971844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03590783 PAW double counting = 5814.48107812 -5752.99703443 entropy T*S EENTRO = 0.01711127 eigenvalues EBANDS = -564.19296962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36312848 eV energy without entropy = -90.38023975 energy(sigma->0) = -90.36883224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.1841352E-04 (-0.6237072E-06) number of electron 50.0000016 magnetization augmentation part 2.0608782 magnetization Broyden mixing: rms(total) = 0.27288E-03 rms(broyden)= 0.27252E-03 rms(prec ) = 0.34775E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9512 7.8360 4.6588 2.7091 2.7091 2.0423 1.6881 1.1425 1.1425 1.0213 1.0213 1.1398 1.1398 1.0915 1.0915 0.9268 0.9268 0.8839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3110.45418658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03625988 PAW double counting = 5814.53465043 -5753.05067717 entropy T*S EENTRO = 0.01712538 eigenvalues EBANDS = -564.18881562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36314689 eV energy without entropy = -90.38027227 energy(sigma->0) = -90.36885535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.6470902E-05 (-0.3709270E-06) number of electron 50.0000016 magnetization augmentation part 2.0608782 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.10734559 -Hartree energ DENC = -3110.45343286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03626959 PAW double counting = 5814.53258424 -5753.04854045 entropy T*S EENTRO = 0.01710932 eigenvalues EBANDS = -564.18963999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36315336 eV energy without entropy = -90.38026268 energy(sigma->0) = -90.36885647 -------------------------------------------------------------------------------------------------------- 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 -79.6308 2 -79.5557 3 -79.6214 4 -79.6007 5 -93.1046 6 -92.9830 7 -93.1302 8 -93.3937 9 -39.6601 10 -39.5835 11 -39.5904 12 -39.5683 13 -39.6547 14 -39.6507 15 -40.6809 16 -39.6607 17 -39.7733 18 -41.1148 E-fermi : -5.6354 XC(G=0): -2.5690 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2604 2.00000 2 -23.7467 2.00000 3 -23.6591 2.00000 4 -23.1151 2.00000 5 -14.3191 2.00000 6 -13.0894 2.00000 7 -12.9821 2.00000 8 -11.2435 2.00000 9 -10.7192 2.00000 10 -9.9483 2.00000 11 -9.5517 2.00000 12 -9.2150 2.00000 13 -9.1291 2.00000 14 -8.8710 2.00000 15 -8.4666 2.00000 16 -8.4037 2.00000 17 -8.0264 2.00000 18 -7.4862 2.00000 19 -7.4453 2.00000 20 -7.0404 2.00000 21 -6.9292 2.00000 22 -6.4534 2.00000 23 -6.1554 2.00146 24 -6.0250 2.01885 25 -5.7967 1.98352 26 -0.0212 0.00000 27 0.2611 0.00000 28 0.4668 0.00000 29 0.6488 0.00000 30 0.8060 0.00000 31 1.3096 0.00000 32 1.4015 0.00000 33 1.4772 0.00000 34 1.5695 0.00000 35 1.7029 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2607 2.00000 2 -23.7473 2.00000 3 -23.6595 2.00000 4 -23.1157 2.00000 5 -14.3193 2.00000 6 -13.0897 2.00000 7 -12.9824 2.00000 8 -11.2441 2.00000 9 -10.7194 2.00000 10 -9.9478 2.00000 11 -9.5528 2.00000 12 -9.2158 2.00000 13 -9.1301 2.00000 14 -8.8707 2.00000 15 -8.4676 2.00000 16 -8.4038 2.00000 17 -8.0268 2.00000 18 -7.4871 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-.581E+01 0.173E+02 0.115E+02 -.205E-02 0.185E-02 0.615E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70132 2.23222 4.90699 0.075456 0.095485 -0.081548 5.47138 4.71377 4.08232 0.364194 -0.242424 -0.146153 3.25291 3.53236 6.79966 -0.037071 -0.152261 -0.046573 3.62953 5.83847 5.44292 0.362920 -0.136984 -0.214123 3.31032 2.23124 5.78082 -0.132087 0.087211 0.097463 5.94989 3.21282 4.45120 0.094813 -0.418477 0.105559 2.94761 5.14920 6.77540 0.139141 0.010814 -0.184590 4.97634 6.21432 4.47400 -0.199171 -0.444311 0.222339 3.27030 1.00099 6.62109 0.030329 0.068386 -0.072235 2.15002 2.30671 4.84149 0.064184 -0.051334 0.027242 6.54112 2.68787 3.19996 0.066415 -0.250527 0.028233 6.90609 3.28568 5.58878 0.112001 -0.068701 0.010966 1.47728 5.40489 6.69999 0.112047 -0.041631 -0.009615 3.54610 5.71602 8.01526 -0.016334 0.016402 -0.039524 3.66787 7.95374 4.35678 -0.506350 0.327752 0.296525 5.04899 6.78686 3.06607 -0.688368 0.102884 0.611975 5.95595 6.94993 5.32077 -0.100662 0.026647 0.071443 3.29784 7.50809 4.88710 0.258544 1.071069 -0.677384 ----------------------------------------------------------------------------------- total drift: 0.009755 -0.000907 0.003485 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3631533631 eV energy without entropy= -90.3802626825 energy(sigma->0) = -90.36885647 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.969 0.005 4.211 2 1.236 2.996 0.005 4.237 3 1.238 2.966 0.005 4.209 4 1.235 2.967 0.004 4.206 5 0.672 0.952 0.301 1.925 6 0.673 0.967 0.316 1.956 7 0.671 0.951 0.304 1.926 8 0.667 0.920 0.293 1.880 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.147 0.001 0.000 0.148 17 0.152 0.001 0.000 0.152 18 0.147 0.002 0.000 0.149 -------------------------------------------------- tot 9.15 15.70 1.23 26.07 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 159.977 User time (sec): 159.077 System time (sec): 0.900 Elapsed time (sec): 160.155 Maximum memory used (kb): 886072. Average memory used (kb): N/A Minor page faults: 177298 Major page faults: 0 Voluntary context switches: 4014