vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 02:18:38 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 0.227 0.489- 5 1.64 6 1.64 2 0.560 0.474 0.419- 8 1.62 6 1.64 3 0.322 0.354 0.675- 7 1.64 5 1.65 4 0.350 0.576 0.525- 7 1.66 8 1.70 5 0.330 0.224 0.574- 9 1.48 10 1.50 1 1.64 3 1.65 6 0.601 0.319 0.449- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.292 0.515 0.668- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.494 0.619 0.446- 16 1.51 17 1.51 2 1.62 4 1.70 9 0.330 0.102 0.658- 5 1.48 10 0.214 0.225 0.479- 5 1.50 11 0.655 0.263 0.323- 6 1.48 12 0.699 0.321 0.561- 6 1.49 13 0.145 0.537 0.677- 7 1.49 14 0.362 0.579 0.783- 7 1.49 15 0.381 0.802 0.467- 16 0.486 0.679 0.308- 8 1.51 17 0.591 0.698 0.530- 8 1.51 18 0.329 0.756 0.502- 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) 0.470122630 0.227440650 0.489224250 0.559731320 0.474381950 0.418995070 0.321700580 0.354480980 0.675144130 0.349895810 0.575512960 0.524709380 0.329530630 0.224292850 0.574007200 0.600659620 0.318885030 0.449020410 0.292190740 0.515199430 0.667746330 0.493616140 0.619401080 0.445514760 0.329517950 0.101785120 0.657810250 0.214023360 0.225271330 0.478873410 0.655348500 0.263246540 0.323024200 0.699389270 0.321251510 0.560599800 0.144718770 0.536686550 0.676866310 0.362093730 0.578897390 0.782795220 0.381175350 0.802252100 0.466745840 0.486385100 0.679493740 0.307713240 0.591163780 0.698397890 0.530041760 0.328822830 0.755640800 0.502226410 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) 0.47012263 0.22744065 0.48922425 0.55973132 0.47438195 0.41899507 0.32170058 0.35448098 0.67514413 0.34989581 0.57551296 0.52470938 0.32953063 0.22429285 0.57400720 0.60065962 0.31888503 0.44902041 0.29219074 0.51519943 0.66774633 0.49361614 0.61940108 0.44551476 0.32951795 0.10178512 0.65781025 0.21402336 0.22527133 0.47887341 0.65534850 0.26324654 0.32302420 0.69938927 0.32125151 0.56059980 0.14471877 0.53668655 0.67686631 0.36209373 0.57889739 0.78279522 0.38117535 0.80225210 0.46674584 0.48638510 0.67949374 0.30771324 0.59116378 0.69839789 0.53004176 0.32882283 0.75564080 0.50222641 position of ions in cartesian coordinates (Angst): 4.70122630 2.27440650 4.89224250 5.59731320 4.74381950 4.18995070 3.21700580 3.54480980 6.75144130 3.49895810 5.75512960 5.24709380 3.29530630 2.24292850 5.74007200 6.00659620 3.18885030 4.49020410 2.92190740 5.15199430 6.67746330 4.93616140 6.19401080 4.45514760 3.29517950 1.01785120 6.57810250 2.14023360 2.25271330 4.78873410 6.55348500 2.63246540 3.23024200 6.99389270 3.21251510 5.60599800 1.44718770 5.36686550 6.76866310 3.62093730 5.78897390 7.82795220 3.81175350 8.02252100 4.66745840 4.86385100 6.79493740 3.07713240 5.91163780 6.98397890 5.30041760 3.28822830 7.55640800 5.02226410 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1352 Maximum index for augmentation-charges 4060 (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) : 0.3753129E+03 (-0.1430900E+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 = 1152.97350226 -Hartree energ DENC = -2943.40695363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.56855894 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00135624 eigenvalues EBANDS = -267.54570444 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.31286488 eV energy without entropy = 375.31422112 energy(sigma->0) = 375.31331696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 882 total energy-change (2. order) :-0.3715584E+03 (-0.3596838E+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 = 1152.97350226 -Hartree energ DENC = -2943.40695363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.56855894 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00357168 eigenvalues EBANDS = -639.10905913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.75443812 eV energy without entropy = 3.75086643 energy(sigma->0) = 3.75324755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9929248E+02 (-0.9897561E+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 = 1152.97350226 -Hartree energ DENC = -2943.40695363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.56855894 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01653859 eigenvalues EBANDS = -738.41451028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.53804613 eV energy without entropy = -95.55458472 energy(sigma->0) = -95.54355899 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4748314E+01 (-0.4735655E+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 = 1152.97350226 -Hartree energ DENC = -2943.40695363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.56855894 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02227198 eigenvalues EBANDS = -743.16855740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28635987 eV energy without entropy = -100.30863185 energy(sigma->0) = -100.29378386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9788327E-01 (-0.9783685E-01) number of electron 50.0000038 magnetization augmentation part 2.7000979 magnetization Broyden mixing: rms(total) = 0.22582E+01 rms(broyden)= 0.22573E+01 rms(prec ) = 0.27590E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -2943.40695363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.56855894 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02185589 eigenvalues EBANDS = -743.26602459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.38424314 eV energy without entropy = -100.40609903 energy(sigma->0) = -100.39152844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8569356E+01 (-0.3079028E+01) number of electron 50.0000033 magnetization augmentation part 2.1375680 magnetization Broyden mixing: rms(total) = 0.11768E+01 rms(broyden)= 0.11764E+01 rms(prec ) = 0.13068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1918 1.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3045.77323378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.27064225 PAW double counting = 3145.79952350 -3084.18293746 entropy T*S EENTRO = 0.03225894 eigenvalues EBANDS = -637.56979408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81488717 eV energy without entropy = -91.84714610 energy(sigma->0) = -91.82564015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8066547E+00 (-0.1754101E+00) number of electron 50.0000033 magnetization augmentation part 2.0447673 magnetization Broyden mixing: rms(total) = 0.47951E+00 rms(broyden)= 0.47944E+00 rms(prec ) = 0.58383E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2676 1.1333 1.4019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3073.36360848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.40001602 PAW double counting = 4847.27925563 -4785.79252962 entropy T*S EENTRO = 0.03152571 eigenvalues EBANDS = -611.17154523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.00823251 eV energy without entropy = -91.03975823 energy(sigma->0) = -91.01874109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3755846E+00 (-0.4921078E-01) number of electron 50.0000033 magnetization augmentation part 2.0643424 magnetization Broyden mixing: rms(total) = 0.16959E+00 rms(broyden)= 0.16958E+00 rms(prec ) = 0.23092E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4747 2.2014 1.1114 1.1114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3088.84654187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.61281850 PAW double counting = 5574.09951411 -5512.61149705 entropy T*S EENTRO = 0.02630345 eigenvalues EBANDS = -596.52189856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63264796 eV energy without entropy = -90.65895141 energy(sigma->0) = -90.64141578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.9260471E-01 (-0.1385795E-01) number of electron 50.0000032 magnetization augmentation part 2.0675479 magnetization Broyden mixing: rms(total) = 0.41807E-01 rms(broyden)= 0.41784E-01 rms(prec ) = 0.86083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5388 2.3761 1.1046 1.1046 1.5699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3105.18901960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62861243 PAW double counting = 5885.94892250 -5824.51118943 entropy T*S EENTRO = 0.02365068 eigenvalues EBANDS = -581.04967328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54004325 eV energy without entropy = -90.56369393 energy(sigma->0) = -90.54792681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.8593942E-02 (-0.3818782E-02) number of electron 50.0000032 magnetization augmentation part 2.0584501 magnetization Broyden mixing: rms(total) = 0.29642E-01 rms(broyden)= 0.29630E-01 rms(prec ) = 0.55196E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6303 2.4116 2.4116 0.9678 1.1803 1.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3114.06329502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97423878 PAW double counting = 5896.38300515 -5834.95786985 entropy T*S EENTRO = 0.02375621 eigenvalues EBANDS = -572.49993803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53144931 eV energy without entropy = -90.55520552 energy(sigma->0) = -90.53936804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4569161E-02 (-0.1555836E-02) number of electron 50.0000032 magnetization augmentation part 2.0664784 magnetization Broyden mixing: rms(total) = 0.18748E-01 rms(broyden)= 0.18733E-01 rms(prec ) = 0.34004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5298 2.5267 2.3150 1.0253 1.0253 1.1432 1.1432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3116.49960690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93268072 PAW double counting = 5820.62259149 -5759.15140680 entropy T*S EENTRO = 0.02532953 eigenvalues EBANDS = -570.07425997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53601847 eV energy without entropy = -90.56134800 energy(sigma->0) = -90.54446164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.8894063E-03 (-0.2802225E-03) number of electron 50.0000032 magnetization augmentation part 2.0638431 magnetization Broyden mixing: rms(total) = 0.12988E-01 rms(broyden)= 0.12987E-01 rms(prec ) = 0.25119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5817 2.6717 2.6717 0.9486 1.1982 1.1982 1.1916 1.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3118.55171055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01323932 PAW double counting = 5839.31615072 -5777.85137233 entropy T*S EENTRO = 0.02499328 eigenvalues EBANDS = -568.09686178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.53690787 eV energy without entropy = -90.56190115 energy(sigma->0) = -90.54523897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 681 total energy-change (2. order) :-0.4803997E-02 (-0.5539424E-03) number of electron 50.0000032 magnetization augmentation part 2.0617350 magnetization Broyden mixing: rms(total) = 0.10011E-01 rms(broyden)= 0.10001E-01 rms(prec ) = 0.16132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6005 3.2848 2.5130 1.8350 0.9265 1.1221 1.1221 1.0002 1.0002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3120.54257083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03134134 PAW double counting = 5831.86800324 -5770.39290895 entropy T*S EENTRO = 0.02384845 eigenvalues EBANDS = -566.13807858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54171187 eV energy without entropy = -90.56556032 energy(sigma->0) = -90.54966135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1393163E-02 (-0.8165009E-04) number of electron 50.0000032 magnetization augmentation part 2.0622918 magnetization Broyden mixing: rms(total) = 0.79328E-02 rms(broyden)= 0.79325E-02 rms(prec ) = 0.12088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6907 4.2167 2.5996 2.1705 1.1466 1.1466 0.9690 0.9690 0.9991 0.9991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3121.36515217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05063302 PAW double counting = 5837.29697694 -5775.82042728 entropy T*S EENTRO = 0.02430677 eigenvalues EBANDS = -565.33809577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54310503 eV energy without entropy = -90.56741181 energy(sigma->0) = -90.55120729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.2341594E-02 (-0.1060350E-03) number of electron 50.0000032 magnetization augmentation part 2.0617308 magnetization Broyden mixing: rms(total) = 0.28050E-02 rms(broyden)= 0.27977E-02 rms(prec ) = 0.54733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8047 5.3973 2.7376 2.0893 1.4917 1.1262 1.1262 0.9652 0.9652 1.0740 1.0740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3122.02072545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06083959 PAW double counting = 5839.14532705 -5777.67214347 entropy T*S EENTRO = 0.02506341 eigenvalues EBANDS = -564.69246122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54544663 eV energy without entropy = -90.57051004 energy(sigma->0) = -90.55380110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2339130E-02 (-0.3918482E-04) number of electron 50.0000032 magnetization augmentation part 2.0621826 magnetization Broyden mixing: rms(total) = 0.29665E-02 rms(broyden)= 0.29654E-02 rms(prec ) = 0.42487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8494 6.0420 2.6537 2.6537 1.7629 1.0336 1.0336 0.9128 1.0387 1.0387 1.0867 1.0867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3122.08532506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05128240 PAW double counting = 5834.97216604 -5773.49958402 entropy T*S EENTRO = 0.02531005 eigenvalues EBANDS = -564.62028863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54778576 eV energy without entropy = -90.57309581 energy(sigma->0) = -90.55622244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.1057117E-02 (-0.6759541E-05) number of electron 50.0000032 magnetization augmentation part 2.0621036 magnetization Broyden mixing: rms(total) = 0.23483E-02 rms(broyden)= 0.23483E-02 rms(prec ) = 0.31465E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9614 6.9545 3.1542 2.3171 2.3171 1.0941 1.0941 1.1263 1.1263 1.2883 1.1404 0.9623 0.9623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3122.20887791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05441753 PAW double counting = 5837.27262220 -5775.80145463 entropy T*S EENTRO = 0.02528629 eigenvalues EBANDS = -564.49948980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54884287 eV energy without entropy = -90.57412917 energy(sigma->0) = -90.55727164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.5533536E-03 (-0.1629920E-04) number of electron 50.0000032 magnetization augmentation part 2.0623744 magnetization Broyden mixing: rms(total) = 0.10816E-02 rms(broyden)= 0.10790E-02 rms(prec ) = 0.14353E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9558 7.2947 3.6390 2.6261 2.1289 1.0969 1.0969 1.4263 1.1154 1.1154 0.9700 0.9700 0.9726 0.9726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3122.09519751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04714891 PAW double counting = 5836.18756634 -5774.71520022 entropy T*S EENTRO = 0.02504397 eigenvalues EBANDS = -564.60741119 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54939623 eV energy without entropy = -90.57444020 energy(sigma->0) = -90.55774422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1237046E-03 (-0.2156285E-05) number of electron 50.0000032 magnetization augmentation part 2.0622714 magnetization Broyden mixing: rms(total) = 0.98860E-03 rms(broyden)= 0.98852E-03 rms(prec ) = 0.12140E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9617 7.5778 3.8683 2.6055 2.2671 1.1211 1.1211 1.5170 1.1994 1.1994 1.1280 1.1280 0.9305 0.9001 0.9001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3122.11877406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04861378 PAW double counting = 5836.98143702 -5775.50971371 entropy T*S EENTRO = 0.02513413 eigenvalues EBANDS = -564.58487055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54951993 eV energy without entropy = -90.57465407 energy(sigma->0) = -90.55789798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.7785979E-04 (-0.1537430E-05) number of electron 50.0000032 magnetization augmentation part 2.0621397 magnetization Broyden mixing: rms(total) = 0.40651E-03 rms(broyden)= 0.40591E-03 rms(prec ) = 0.53206E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9856 7.6426 4.5163 2.6486 2.4649 1.8812 1.1384 1.1384 1.1035 1.1035 1.0991 1.0991 0.9547 0.9547 1.0193 1.0193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3122.11056962 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04815811 PAW double counting = 5836.82396647 -5775.35220243 entropy T*S EENTRO = 0.02521474 eigenvalues EBANDS = -564.59281852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54959779 eV energy without entropy = -90.57481253 energy(sigma->0) = -90.55800270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.3928360E-04 (-0.3941777E-06) number of electron 50.0000032 magnetization augmentation part 2.0621524 magnetization Broyden mixing: rms(total) = 0.24768E-03 rms(broyden)= 0.24764E-03 rms(prec ) = 0.32517E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9867 7.8185 4.7808 2.6390 2.6390 1.9282 1.1487 1.1487 1.1534 1.1534 1.4038 1.1241 1.1241 0.9908 0.9633 0.9633 0.8081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3122.09447376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04762043 PAW double counting = 5836.90409531 -5775.43208063 entropy T*S EENTRO = 0.02521651 eigenvalues EBANDS = -564.60866838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54963708 eV energy without entropy = -90.57485358 energy(sigma->0) = -90.55804258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 441 total energy-change (2. order) :-0.1439272E-04 (-0.2819258E-06) number of electron 50.0000032 magnetization augmentation part 2.0621908 magnetization Broyden mixing: rms(total) = 0.17062E-03 rms(broyden)= 0.17049E-03 rms(prec ) = 0.22787E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9451 7.8703 4.8427 2.6800 2.6800 1.7622 1.7622 1.1182 1.1182 1.1575 1.1575 1.1121 1.1121 0.9505 0.9270 0.9270 0.9445 0.9445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3122.09303452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04754945 PAW double counting = 5836.74399310 -5775.27186378 entropy T*S EENTRO = 0.02523621 eigenvalues EBANDS = -564.61018538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54965147 eV energy without entropy = -90.57488768 energy(sigma->0) = -90.55806354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.4078608E-05 (-0.1067850E-06) number of electron 50.0000032 magnetization augmentation part 2.0621908 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1152.97350226 -Hartree energ DENC = -3122.09483261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04758014 PAW double counting = 5836.63389131 -5775.16174314 entropy T*S EENTRO = 0.02525894 eigenvalues EBANDS = -564.60846365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.54965555 eV energy without entropy = -90.57491449 energy(sigma->0) = -90.55807519 -------------------------------------------------------------------------------------------------------- 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 -79.7020 2 -79.5710 3 -79.6084 4 -79.5417 5 -93.1196 6 -93.0996 7 -93.0650 8 -93.3081 9 -39.6613 10 -39.6500 11 -39.6730 12 -39.7033 13 -39.5767 14 -39.5861 15 -40.6152 16 -39.7721 17 -39.6807 18 -41.0110 E-fermi : -5.7409 XC(G=0): -2.5642 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2817 2.00000 2 -23.7569 2.00000 3 -23.6833 2.00000 4 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-.395E+01 0.208E+02 0.112E+02 0.395E-02 -.158E-02 -.186E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70123 2.27441 4.89224 0.078638 0.011037 -0.042389 5.59731 4.74382 4.18995 0.708950 -0.936168 -0.279998 3.21701 3.54481 6.75144 0.014301 -0.481433 -0.038659 3.49896 5.75513 5.24709 0.291557 -0.230334 0.043607 3.29531 2.24293 5.74007 -0.041780 0.058860 0.149375 6.00660 3.18885 4.49020 -0.080683 0.202007 -0.126825 2.92191 5.15199 6.67746 0.028049 0.225596 -0.132465 4.93616 6.19401 4.45515 -0.343604 -0.123502 0.448912 3.29518 1.01785 6.57810 -0.014472 -0.013254 0.015637 2.14023 2.25271 4.78873 0.117518 0.026787 0.036468 6.55349 2.63247 3.23024 0.089093 -0.095583 0.007445 6.99389 3.21252 5.60600 0.010044 -0.148200 0.019711 1.44719 5.36687 6.76866 0.121017 0.084953 -0.167663 3.62094 5.78897 7.82795 0.023893 0.020818 -0.048975 3.81175 8.02252 4.66746 -0.692269 0.428857 0.293450 4.86385 6.79494 3.07713 -0.421474 -0.041831 0.405389 5.91164 6.98398 5.30042 -0.480783 -0.109496 -0.054042 3.28823 7.55641 5.02226 0.592003 1.120886 -0.528979 ----------------------------------------------------------------------------------- total drift: -0.007359 -0.026923 0.014350 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.5496555465 eV energy without entropy= -90.5749144890 energy(sigma->0) = -90.55807519 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.973 0.005 4.215 2 1.233 2.998 0.005 4.235 3 1.238 2.972 0.005 4.216 4 1.238 2.959 0.005 4.202 5 0.672 0.955 0.303 1.930 6 0.671 0.958 0.310 1.939 7 0.672 0.957 0.305 1.934 8 0.669 0.929 0.298 1.895 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.149 0.001 0.000 0.150 17 0.149 0.001 0.000 0.149 18 0.147 0.002 0.000 0.148 -------------------------------------------------- tot 9.14 15.71 1.24 26.09 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 160.818 User time (sec): 159.938 System time (sec): 0.880 Elapsed time (sec): 161.008 Maximum memory used (kb): 892196. Average memory used (kb): N/A Minor page faults: 167382 Major page faults: 0 Voluntary context switches: 2923