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 06:11:56 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 0.475 0.226 0.485- 6 1.65 5 1.65 2 0.572 0.476 0.470- 6 1.63 8 1.63 3 0.301 0.353 0.651- 7 1.64 5 1.64 4 0.330 0.577 0.506- 7 1.66 8 1.71 5 0.331 0.217 0.565- 10 1.49 9 1.50 3 1.64 1 1.65 6 0.609 0.318 0.458- 11 1.49 12 1.49 2 1.63 1 1.65 7 0.286 0.516 0.653- 14 1.48 13 1.50 3 1.64 4 1.66 8 0.486 0.613 0.448- 16 1.49 17 1.51 2 1.63 4 1.71 9 0.336 0.104 0.664- 5 1.50 10 0.224 0.199 0.463- 5 1.49 11 0.655 0.292 0.319- 6 1.49 12 0.713 0.293 0.563- 6 1.49 13 0.145 0.547 0.695- 7 1.50 14 0.382 0.578 0.748- 7 1.48 15 0.389 0.810 0.530- 16 0.468 0.655 0.306- 8 1.49 17 0.586 0.712 0.504- 8 1.51 18 0.322 0.785 0.503- 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) 0.475172250 0.225674800 0.485413400 0.572117800 0.476449780 0.470328480 0.300960560 0.353254020 0.651433300 0.329803560 0.576852070 0.505511910 0.331288080 0.216674720 0.565476780 0.608835950 0.317992370 0.458367310 0.285516960 0.516183040 0.653164780 0.486366860 0.613441720 0.447701610 0.335595600 0.103896550 0.663844150 0.224283850 0.198925060 0.462774460 0.654744720 0.292035720 0.319310900 0.712904190 0.293444290 0.562544210 0.145182410 0.547488000 0.694759700 0.381561900 0.577946310 0.747559860 0.389450250 0.810493890 0.530382370 0.468400720 0.655313730 0.305957210 0.586068860 0.711950310 0.503580740 0.321831410 0.784501520 0.502946940 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) 0.47517225 0.22567480 0.48541340 0.57211780 0.47644978 0.47032848 0.30096056 0.35325402 0.65143330 0.32980356 0.57685207 0.50551191 0.33128808 0.21667472 0.56547678 0.60883595 0.31799237 0.45836731 0.28551696 0.51618304 0.65316478 0.48636686 0.61344172 0.44770161 0.33559560 0.10389655 0.66384415 0.22428385 0.19892506 0.46277446 0.65474472 0.29203572 0.31931090 0.71290419 0.29344429 0.56254421 0.14518241 0.54748800 0.69475970 0.38156190 0.57794631 0.74755986 0.38945025 0.81049389 0.53038237 0.46840072 0.65531373 0.30595721 0.58606886 0.71195031 0.50358074 0.32183141 0.78450152 0.50294694 position of ions in cartesian coordinates (Angst): 4.75172250 2.25674800 4.85413400 5.72117800 4.76449780 4.70328480 3.00960560 3.53254020 6.51433300 3.29803560 5.76852070 5.05511910 3.31288080 2.16674720 5.65476780 6.08835950 3.17992370 4.58367310 2.85516960 5.16183040 6.53164780 4.86366860 6.13441720 4.47701610 3.35595600 1.03896550 6.63844150 2.24283850 1.98925060 4.62774460 6.54744720 2.92035720 3.19310900 7.12904190 2.93444290 5.62544210 1.45182410 5.47488000 6.94759700 3.81561900 5.77946310 7.47559860 3.89450250 8.10493890 5.30382370 4.68400720 6.55313730 3.05957210 5.86068860 7.11950310 5.03580740 3.21831410 7.84501520 5.02946940 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1341 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3703155E+03 (-0.1434389E+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 = 1147.66187782 -Hartree energ DENC = -2940.02706202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38189893 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00443791 eigenvalues EBANDS = -270.42162546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.31546936 eV energy without entropy = 370.31990726 energy(sigma->0) = 370.31694866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3659411E+03 (-0.3539115E+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 = 1147.66187782 -Hartree energ DENC = -2940.02706202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38189893 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00301889 eigenvalues EBANDS = -636.37015693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.37439468 eV energy without entropy = 4.37137579 energy(sigma->0) = 4.37338838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9993567E+02 (-0.9959618E+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 = 1147.66187782 -Hartree energ DENC = -2940.02706202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38189893 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01723230 eigenvalues EBANDS = -736.32003619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.56127117 eV energy without entropy = -95.57850347 energy(sigma->0) = -95.56701527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4778923E+01 (-0.4764107E+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 = 1147.66187782 -Hartree energ DENC = -2940.02706202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38189893 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02446695 eigenvalues EBANDS = -741.10619404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34019437 eV energy without entropy = -100.36466132 energy(sigma->0) = -100.34835002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9872179E-01 (-0.9866369E-01) number of electron 49.9999941 magnetization augmentation part 2.6924836 magnetization Broyden mixing: rms(total) = 0.22492E+01 rms(broyden)= 0.22483E+01 rms(prec ) = 0.27510E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -2940.02706202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38189893 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02407745 eigenvalues EBANDS = -741.20452632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.43891616 eV energy without entropy = -100.46299360 energy(sigma->0) = -100.44694197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8548256E+01 (-0.3059580E+01) number of electron 49.9999948 magnetization augmentation part 2.1261191 magnetization Broyden mixing: rms(total) = 0.11750E+01 rms(broyden)= 0.11747E+01 rms(prec ) = 0.13058E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1873 1.1873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3041.55022453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.08569956 PAW double counting = 3130.33719682 -3068.69978251 entropy T*S EENTRO = 0.01857136 eigenvalues EBANDS = -636.37914957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.89065985 eV energy without entropy = -91.90923121 energy(sigma->0) = -91.89685030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8122754E+00 (-0.1754613E+00) number of electron 49.9999948 magnetization augmentation part 2.0357042 magnetization Broyden mixing: rms(total) = 0.47956E+00 rms(broyden)= 0.47949E+00 rms(prec ) = 0.58448E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2665 1.1271 1.4058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3068.22157664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.18904897 PAW double counting = 4805.16364396 -4743.64518991 entropy T*S EENTRO = 0.01650320 eigenvalues EBANDS = -610.87784308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07838449 eV energy without entropy = -91.09488768 energy(sigma->0) = -91.08388555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3735644E+00 (-0.5375654E-01) number of electron 49.9999948 magnetization augmentation part 2.0580275 magnetization Broyden mixing: rms(total) = 0.16696E+00 rms(broyden)= 0.16695E+00 rms(prec ) = 0.22851E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4682 2.1912 1.1068 1.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3083.57275500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41112063 PAW double counting = 5525.43280404 -5463.91123986 entropy T*S EENTRO = 0.01503317 eigenvalues EBANDS = -596.37681206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70482007 eV energy without entropy = -90.71985323 energy(sigma->0) = -90.70983112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9079569E-01 (-0.1296440E-01) number of electron 49.9999948 magnetization augmentation part 2.0588289 magnetization Broyden mixing: rms(total) = 0.42145E-01 rms(broyden)= 0.42123E-01 rms(prec ) = 0.86935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5400 2.4003 1.0883 1.0883 1.5832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3100.07922441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42939014 PAW double counting = 5828.72845025 -5767.26228550 entropy T*S EENTRO = 0.01474208 eigenvalues EBANDS = -580.74212596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61402437 eV energy without entropy = -90.62876646 energy(sigma->0) = -90.61893840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.1032317E-01 (-0.3836629E-02) number of electron 49.9999948 magnetization augmentation part 2.0499790 magnetization Broyden mixing: rms(total) = 0.28722E-01 rms(broyden)= 0.28712E-01 rms(prec ) = 0.54047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6550 2.5114 2.5114 0.9554 1.1483 1.1483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3109.36602774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78874502 PAW double counting = 5843.29373777 -5781.83865316 entropy T*S EENTRO = 0.01497837 eigenvalues EBANDS = -571.79351047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60370120 eV energy without entropy = -90.61867958 energy(sigma->0) = -90.60869399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.4246072E-02 (-0.9718861E-03) number of electron 49.9999948 magnetization augmentation part 2.0558647 magnetization Broyden mixing: rms(total) = 0.14586E-01 rms(broyden)= 0.14578E-01 rms(prec ) = 0.30378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6139 2.7383 1.8252 1.8252 0.9735 1.1606 1.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3111.83415697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74347120 PAW double counting = 5761.53327868 -5700.03527102 entropy T*S EENTRO = 0.01510819 eigenvalues EBANDS = -569.32740637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.60794728 eV energy without entropy = -90.62305547 energy(sigma->0) = -90.61298334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2725649E-02 (-0.2371291E-03) number of electron 49.9999948 magnetization augmentation part 2.0543615 magnetization Broyden mixing: rms(total) = 0.83845E-02 rms(broyden)= 0.83833E-02 rms(prec ) = 0.19053E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7680 3.5865 2.5438 2.0100 1.1243 1.1243 0.9935 0.9935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3114.59677487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84401972 PAW double counting = 5785.52775607 -5724.03096811 entropy T*S EENTRO = 0.01503286 eigenvalues EBANDS = -566.66676761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61067293 eV energy without entropy = -90.62570579 energy(sigma->0) = -90.61568388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3978045E-02 (-0.1419468E-03) number of electron 49.9999948 magnetization augmentation part 2.0547077 magnetization Broyden mixing: rms(total) = 0.62025E-02 rms(broyden)= 0.62012E-02 rms(prec ) = 0.10845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7384 3.6283 2.3674 2.3674 0.9407 1.1305 1.1305 1.1710 1.1710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3116.22278183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84084054 PAW double counting = 5773.05151264 -5711.54561649 entropy T*S EENTRO = 0.01504147 eigenvalues EBANDS = -565.05067631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61465097 eV energy without entropy = -90.62969244 energy(sigma->0) = -90.61966479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.3411325E-02 (-0.9431790E-04) number of electron 49.9999948 magnetization augmentation part 2.0539042 magnetization Broyden mixing: rms(total) = 0.37416E-02 rms(broyden)= 0.37383E-02 rms(prec ) = 0.66070E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8834 5.3631 2.6770 2.2551 1.4809 0.9113 1.0990 1.0990 1.0324 1.0324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3116.96155735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85608790 PAW double counting = 5782.42070323 -5720.91900061 entropy T*S EENTRO = 0.01515679 eigenvalues EBANDS = -564.32648128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61806230 eV energy without entropy = -90.63321909 energy(sigma->0) = -90.62311456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.1760398E-02 (-0.2763893E-04) number of electron 49.9999948 magnetization augmentation part 2.0532955 magnetization Broyden mixing: rms(total) = 0.38862E-02 rms(broyden)= 0.38855E-02 rms(prec ) = 0.55205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8998 5.9174 2.7495 2.3163 1.8439 1.1091 1.1091 0.9484 0.9484 1.0282 1.0282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3117.25805822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85846550 PAW double counting = 5785.22135358 -5723.72106563 entropy T*S EENTRO = 0.01513744 eigenvalues EBANDS = -564.03268438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61982269 eV energy without entropy = -90.63496014 energy(sigma->0) = -90.62486851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.1348205E-02 (-0.3539610E-04) number of electron 49.9999948 magnetization augmentation part 2.0536458 magnetization Broyden mixing: rms(total) = 0.17977E-02 rms(broyden)= 0.17953E-02 rms(prec ) = 0.27531E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0015 6.8268 3.2027 2.5884 1.9574 1.2136 1.1505 1.1505 0.9664 0.9006 1.0296 1.0296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3117.23568887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85202999 PAW double counting = 5783.02954848 -5721.52828307 entropy T*S EENTRO = 0.01508630 eigenvalues EBANDS = -564.05089274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62117090 eV energy without entropy = -90.63625720 energy(sigma->0) = -90.62619967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.6591129E-03 (-0.1036799E-04) number of electron 49.9999948 magnetization augmentation part 2.0541086 magnetization Broyden mixing: rms(total) = 0.13909E-02 rms(broyden)= 0.13902E-02 rms(prec ) = 0.18230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0039 7.0806 3.5070 2.5571 2.1336 1.5584 1.1404 1.1404 0.9310 1.0204 1.0204 0.9785 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3117.14452548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84627794 PAW double counting = 5781.77215338 -5720.27004874 entropy T*S EENTRO = 0.01509648 eigenvalues EBANDS = -564.13781261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62183001 eV energy without entropy = -90.63692650 energy(sigma->0) = -90.62686217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.2588838E-03 (-0.2502703E-05) number of electron 49.9999948 magnetization augmentation part 2.0540668 magnetization Broyden mixing: rms(total) = 0.81919E-03 rms(broyden)= 0.81912E-03 rms(prec ) = 0.10699E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0816 7.5070 4.2385 2.6384 2.5135 1.8036 1.0318 1.0318 1.1524 1.1524 1.0653 1.0653 0.9304 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3117.11521663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84464869 PAW double counting = 5781.01464286 -5719.51236090 entropy T*S EENTRO = 0.01509662 eigenvalues EBANDS = -564.16592855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62208890 eV energy without entropy = -90.63718552 energy(sigma->0) = -90.62712110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 492 total energy-change (2. order) :-0.1276924E-03 (-0.2123378E-05) number of electron 49.9999948 magnetization augmentation part 2.0538992 magnetization Broyden mixing: rms(total) = 0.21879E-03 rms(broyden)= 0.21822E-03 rms(prec ) = 0.33198E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0242 7.5804 4.3370 2.5985 2.4925 1.8388 1.0353 1.0353 1.1657 1.1657 1.0940 1.0940 1.0436 0.9609 0.8971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3117.10588183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84475126 PAW double counting = 5781.43091573 -5719.92873886 entropy T*S EENTRO = 0.01510478 eigenvalues EBANDS = -564.17539668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62221659 eV energy without entropy = -90.63732136 energy(sigma->0) = -90.62725151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2512687E-04 (-0.3896207E-06) number of electron 49.9999948 magnetization augmentation part 2.0538858 magnetization Broyden mixing: rms(total) = 0.18914E-03 rms(broyden)= 0.18902E-03 rms(prec ) = 0.26126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0923 7.8594 4.7779 2.7466 2.7466 2.2487 1.7960 1.0413 1.0413 1.1529 1.1529 1.0726 1.0726 0.8886 0.8886 0.8989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3117.11031791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84510867 PAW double counting = 5781.65589850 -5720.15377698 entropy T*S EENTRO = 0.01510301 eigenvalues EBANDS = -564.17128602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62224172 eV energy without entropy = -90.63734473 energy(sigma->0) = -90.62727605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.2262884E-04 (-0.3353123E-06) number of electron 49.9999948 magnetization augmentation part 2.0538825 magnetization Broyden mixing: rms(total) = 0.18111E-03 rms(broyden)= 0.18108E-03 rms(prec ) = 0.22695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0490 7.9371 4.9013 2.9436 2.7028 2.1271 1.8546 1.0927 1.0927 1.1375 1.1375 1.0228 1.0228 0.9181 0.9181 0.9875 0.9875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3117.11536083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84540243 PAW double counting = 5781.62618218 -5720.12413224 entropy T*S EENTRO = 0.01510187 eigenvalues EBANDS = -564.16648677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62226434 eV energy without entropy = -90.63736621 energy(sigma->0) = -90.62729830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1364796E-05 (-0.4357747E-07) number of electron 49.9999948 magnetization augmentation part 2.0538825 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.66187782 -Hartree energ DENC = -3117.11599477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84539004 PAW double counting = 5781.59241368 -5720.09035267 entropy T*S EENTRO = 0.01510165 eigenvalues EBANDS = -564.16585265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62226571 eV energy without entropy = -90.63736736 energy(sigma->0) = -90.62729959 -------------------------------------------------------------------------------------------------------- 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 -79.6501 2 -79.6509 3 -79.6972 4 -79.5288 5 -93.1454 6 -93.1028 7 -93.1267 8 -93.2925 9 -39.6242 10 -39.5994 11 -39.6605 12 -39.6489 13 -39.7911 14 -39.6260 15 -40.6043 16 -39.6936 17 -39.6410 18 -40.7050 E-fermi : -5.6753 XC(G=0): -2.5676 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2736 2.00000 2 -23.7673 2.00000 3 -23.6528 2.00000 4 -23.1263 2.00000 5 -14.2158 2.00000 6 -13.2008 2.00000 7 -12.7941 2.00000 8 -11.0412 2.00000 9 -10.6517 2.00000 10 -9.7397 2.00000 11 -9.5656 2.00000 12 -9.2412 2.00000 13 -9.1711 2.00000 14 -8.8496 2.00000 15 -8.6501 2.00000 16 -8.3650 2.00000 17 -8.1709 2.00000 18 -7.5031 2.00000 19 -7.3733 2.00000 20 -7.1374 2.00000 21 -6.9948 2.00000 22 -6.4547 2.00000 23 -6.1814 2.00202 24 -6.1134 2.00824 25 -5.8317 1.97071 26 0.1233 0.00000 27 0.2314 0.00000 28 0.4462 0.00000 29 0.5810 0.00000 30 0.8027 0.00000 31 1.2341 0.00000 32 1.3739 0.00000 33 1.4515 0.00000 34 1.5653 0.00000 35 1.5933 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2739 2.00000 2 -23.7678 2.00000 3 -23.6533 2.00000 4 -23.1268 2.00000 5 -14.2160 2.00000 6 -13.2011 2.00000 7 -12.7945 2.00000 8 -11.0418 2.00000 9 -10.6515 2.00000 10 -9.7382 2.00000 11 -9.5663 2.00000 12 -9.2446 2.00000 13 -9.1720 2.00000 14 -8.8497 2.00000 15 -8.6500 2.00000 16 -8.3650 2.00000 17 -8.1708 2.00000 18 -7.5039 2.00000 19 -7.3743 2.00000 20 -7.1386 2.00000 21 -6.9954 2.00000 22 -6.4559 2.00000 23 -6.1815 2.00201 24 -6.1132 2.00826 25 -5.8363 1.98256 26 0.1628 0.00000 27 0.3497 0.00000 28 0.4172 0.00000 29 0.7046 0.00000 30 0.7615 0.00000 31 1.0350 0.00000 32 1.3919 0.00000 33 1.4105 0.00000 34 1.5137 0.00000 35 1.6668 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-204.92337 -0.07501 0.03655 -0.42970 Local -1984.10932 -3612.45437 -393.98877 121.05542 138.46986 978.23202 n-local 15.22350 14.04064 14.79766 1.25923 -1.19859 0.12752 augment 7.29184 7.03500 8.06606 -0.12019 0.11766 0.51352 Kinetic 740.62222 734.73882 765.14478 -1.98268 1.46857 15.46153 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.4353415 0.5606450 -3.2636938 -1.9911284 0.7472714 0.7874395 in kB -10.3105583 0.8982528 -5.2290162 -3.1901408 1.1972613 1.2616176 external PRESSURE = -4.8804406 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.6222657088 eV energy without entropy= -90.6373673554 energy(sigma->0) = -90.62729959 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.970 0.005 4.211 2 1.234 2.990 0.005 4.229 3 1.235 2.980 0.005 4.219 4 1.244 2.938 0.006 4.188 5 0.671 0.948 0.303 1.921 6 0.672 0.956 0.310 1.939 7 0.673 0.960 0.304 1.936 8 0.670 0.928 0.285 1.883 9 0.151 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.154 0.001 0.000 0.154 15 0.156 0.001 0.000 0.157 16 0.152 0.001 0.000 0.152 17 0.149 0.001 0.000 0.150 18 0.152 0.001 0.000 0.153 -------------------------------------------------- tot 9.15 15.68 1.22 26.05 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 158.395 User time (sec): 157.535 System time (sec): 0.860 Elapsed time (sec): 158.559 Maximum memory used (kb): 891884. Average memory used (kb): N/A Minor page faults: 170866 Major page faults: 0 Voluntary context switches: 2593