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 01:42:12 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 0.226 0.491- 5 1.64 6 1.64 2 0.554 0.472 0.413- 8 1.62 6 1.62 3 0.324 0.353 0.677- 5 1.64 7 1.65 4 0.356 0.580 0.533- 7 1.65 8 1.70 5 0.330 0.223 0.576- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.598 0.320 0.448- 11 1.47 12 1.49 2 1.62 1 1.64 7 0.294 0.515 0.671- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.496 0.620 0.446- 17 1.49 16 1.50 2 1.62 4 1.70 9 0.328 0.100 0.658- 5 1.48 10 0.215 0.228 0.483- 5 1.49 11 0.653 0.265 0.323- 6 1.47 12 0.696 0.324 0.560- 6 1.49 13 0.148 0.539 0.670- 7 1.49 14 0.360 0.576 0.790- 7 1.49 15 0.374 0.801 0.455- 16 0.494 0.680 0.308- 8 1.50 17 0.591 0.698 0.531- 8 1.49 18 0.329 0.752 0.497- 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) 0.470050490 0.226312090 0.490977370 0.553960020 0.472320480 0.412871580 0.323609340 0.353226840 0.676959290 0.356282800 0.580082270 0.532942070 0.330360490 0.223279550 0.576388560 0.597971890 0.320068380 0.448269490 0.294479560 0.515044900 0.671183130 0.496163510 0.620373390 0.445821400 0.327794190 0.099562480 0.658002570 0.214695270 0.228082250 0.483110440 0.653228150 0.265347130 0.323027000 0.696033460 0.323764290 0.560327610 0.147523770 0.538910130 0.670374830 0.359621250 0.575951890 0.790445990 0.374222530 0.800765810 0.454982090 0.493878760 0.679932430 0.307695570 0.591160230 0.697970990 0.530841720 0.329050420 0.751522670 0.496837260 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) 0.47005049 0.22631209 0.49097737 0.55396002 0.47232048 0.41287158 0.32360934 0.35322684 0.67695929 0.35628280 0.58008227 0.53294207 0.33036049 0.22327955 0.57638856 0.59797189 0.32006838 0.44826949 0.29447956 0.51504490 0.67118313 0.49616351 0.62037339 0.44582140 0.32779419 0.09956248 0.65800257 0.21469527 0.22808225 0.48311044 0.65322815 0.26534713 0.32302700 0.69603346 0.32376429 0.56032761 0.14752377 0.53891013 0.67037483 0.35962125 0.57595189 0.79044599 0.37422253 0.80076581 0.45498209 0.49387876 0.67993243 0.30769557 0.59116023 0.69797099 0.53084172 0.32905042 0.75152267 0.49683726 position of ions in cartesian coordinates (Angst): 4.70050490 2.26312090 4.90977370 5.53960020 4.72320480 4.12871580 3.23609340 3.53226840 6.76959290 3.56282800 5.80082270 5.32942070 3.30360490 2.23279550 5.76388560 5.97971890 3.20068380 4.48269490 2.94479560 5.15044900 6.71183130 4.96163510 6.20373390 4.45821400 3.27794190 0.99562480 6.58002570 2.14695270 2.28082250 4.83110440 6.53228150 2.65347130 3.23027000 6.96033460 3.23764290 5.60327610 1.47523770 5.38910130 6.70374830 3.59621250 5.75951890 7.90445990 3.74222530 8.00765810 4.54982090 4.93878760 6.79932430 3.07695570 5.91160230 6.97970990 5.30841720 3.29050420 7.51522670 4.96837260 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1349 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3763207E+03 (-0.1431519E+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 = 1156.87482375 -Hartree energ DENC = -2945.85467371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65018952 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00143596 eigenvalues EBANDS = -268.07585651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.32073700 eV energy without entropy = 376.31930104 energy(sigma->0) = 376.32025835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3723611E+03 (-0.3603564E+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 = 1156.87482375 -Hartree energ DENC = -2945.85467371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65018952 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00880750 eigenvalues EBANDS = -640.44437768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.95958737 eV energy without entropy = 3.95077987 energy(sigma->0) = 3.95665153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9953376E+02 (-0.9920449E+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 = 1156.87482375 -Hartree energ DENC = -2945.85467371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65018952 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01667683 eigenvalues EBANDS = -739.98600432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.57416995 eV energy without entropy = -95.59084678 energy(sigma->0) = -95.57972889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4726594E+01 (-0.4715503E+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 = 1156.87482375 -Hartree energ DENC = -2945.85467371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65018952 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02234068 eigenvalues EBANDS = -744.71826217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30076394 eV energy without entropy = -100.32310462 energy(sigma->0) = -100.30821083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9691613E-01 (-0.9686823E-01) number of electron 49.9999972 magnetization augmentation part 2.7016193 magnetization Broyden mixing: rms(total) = 0.22692E+01 rms(broyden)= 0.22683E+01 rms(prec ) = 0.27701E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -2945.85467371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65018952 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02191326 eigenvalues EBANDS = -744.81475088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.39768007 eV energy without entropy = -100.41959333 energy(sigma->0) = -100.40498449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) : 0.8616853E+01 (-0.3072774E+01) number of electron 49.9999978 magnetization augmentation part 2.1384667 magnetization Broyden mixing: rms(total) = 0.11830E+01 rms(broyden)= 0.11826E+01 rms(prec ) = 0.13140E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1957 1.1957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3048.49488399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.36969030 PAW double counting = 3160.40038343 -3098.79366701 entropy T*S EENTRO = 0.03051106 eigenvalues EBANDS = -638.80283591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.78082718 eV energy without entropy = -91.81133824 energy(sigma->0) = -91.79099753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8332990E+00 (-0.1729999E+00) number of electron 49.9999979 magnetization augmentation part 2.0477987 magnetization Broyden mixing: rms(total) = 0.48035E+00 rms(broyden)= 0.48028E+00 rms(prec ) = 0.58468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2737 1.1215 1.4260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3076.10897414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.52060453 PAW double counting = 4883.21907410 -4821.74653677 entropy T*S EENTRO = 0.03006359 eigenvalues EBANDS = -612.37173442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94752817 eV energy without entropy = -90.97759176 energy(sigma->0) = -90.95754937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3782761E+00 (-0.5063611E-01) number of electron 49.9999979 magnetization augmentation part 2.0666650 magnetization Broyden mixing: rms(total) = 0.16677E+00 rms(broyden)= 0.16676E+00 rms(prec ) = 0.22817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.1937 1.1115 1.1115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3092.07277951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.76818558 PAW double counting = 5636.83582665 -5575.36872636 entropy T*S EENTRO = 0.02689480 eigenvalues EBANDS = -597.26862819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56925209 eV energy without entropy = -90.59614689 energy(sigma->0) = -90.57821702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9064953E-01 (-0.1349651E-01) number of electron 49.9999978 magnetization augmentation part 2.0697456 magnetization Broyden mixing: rms(total) = 0.42099E-01 rms(broyden)= 0.42078E-01 rms(prec ) = 0.86556E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5143 2.3510 1.0995 1.0995 1.5070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3108.39138110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76984482 PAW double counting = 5947.81939560 -5886.40292817 entropy T*S EENTRO = 0.02469338 eigenvalues EBANDS = -581.80820204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47860256 eV energy without entropy = -90.50329594 energy(sigma->0) = -90.48683369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) : 0.8952606E-02 (-0.3274231E-02) number of electron 49.9999978 magnetization augmentation part 2.0614845 magnetization Broyden mixing: rms(total) = 0.28748E-01 rms(broyden)= 0.28737E-01 rms(prec ) = 0.55901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6122 2.3806 2.3806 0.9611 1.1694 1.1694 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3116.68918891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09365228 PAW double counting = 5959.24829401 -5897.84337110 entropy T*S EENTRO = 0.02591020 eigenvalues EBANDS = -573.81492139 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46964996 eV energy without entropy = -90.49556016 energy(sigma->0) = -90.47828669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4108390E-02 (-0.1414530E-02) number of electron 49.9999978 magnetization augmentation part 2.0679623 magnetization Broyden mixing: rms(total) = 0.18644E-01 rms(broyden)= 0.18628E-01 rms(prec ) = 0.34658E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5082 2.5550 2.1740 1.0634 1.0634 1.0966 1.0966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3119.90095108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09280360 PAW double counting = 5889.42924382 -5827.98308387 entropy T*S EENTRO = 0.02779344 eigenvalues EBANDS = -570.64953919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47375835 eV energy without entropy = -90.50155178 energy(sigma->0) = -90.48302282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8670101E-03 (-0.3079613E-03) number of electron 49.9999978 magnetization augmentation part 2.0641997 magnetization Broyden mixing: rms(total) = 0.11631E-01 rms(broyden)= 0.11628E-01 rms(prec ) = 0.25321E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5870 2.7299 2.7299 0.9652 1.2227 1.2227 1.1192 1.1192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3121.81899563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17056690 PAW double counting = 5908.69112783 -5847.25280342 entropy T*S EENTRO = 0.02727250 eigenvalues EBANDS = -568.80176849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47462536 eV energy without entropy = -90.50189786 energy(sigma->0) = -90.48371619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4686364E-02 (-0.4498718E-03) number of electron 49.9999978 magnetization augmentation part 2.0674642 magnetization Broyden mixing: rms(total) = 0.12731E-01 rms(broyden)= 0.12725E-01 rms(prec ) = 0.19111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6173 3.3572 2.5223 1.9674 1.1113 1.1113 0.9069 0.9809 0.9809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3123.24734793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14547197 PAW double counting = 5879.26018849 -5817.79911035 entropy T*S EENTRO = 0.02701689 eigenvalues EBANDS = -567.37550572 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47931172 eV energy without entropy = -90.50632861 energy(sigma->0) = -90.48831735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1914148E-02 (-0.1152198E-03) number of electron 49.9999978 magnetization augmentation part 2.0652255 magnetization Broyden mixing: rms(total) = 0.72270E-02 rms(broyden)= 0.72254E-02 rms(prec ) = 0.11487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6751 4.0621 2.5432 2.0666 1.1235 1.1235 1.0447 0.9243 1.0938 1.0938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3124.74236897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19768310 PAW double counting = 5896.96361123 -5835.50863173 entropy T*S EENTRO = 0.02729366 eigenvalues EBANDS = -565.92878810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48122587 eV energy without entropy = -90.50851952 energy(sigma->0) = -90.49032375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3090429E-02 (-0.1669276E-03) number of electron 49.9999978 magnetization augmentation part 2.0632855 magnetization Broyden mixing: rms(total) = 0.48459E-02 rms(broyden)= 0.48371E-02 rms(prec ) = 0.72243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7126 4.8828 2.6843 2.1913 1.0925 1.0925 1.0688 1.0688 0.9918 1.0267 1.0267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3125.37162680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20386940 PAW double counting = 5902.05491266 -5840.60469702 entropy T*S EENTRO = 0.02790678 eigenvalues EBANDS = -565.30465627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48431630 eV energy without entropy = -90.51222308 energy(sigma->0) = -90.49361856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1470932E-02 (-0.2874942E-04) number of electron 49.9999978 magnetization augmentation part 2.0639482 magnetization Broyden mixing: rms(total) = 0.37407E-02 rms(broyden)= 0.37404E-02 rms(prec ) = 0.52166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7819 5.8345 2.7265 2.4189 1.6209 1.0441 1.0441 1.0171 1.0171 1.0115 1.0115 0.8547 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3125.43985241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19764257 PAW double counting = 5899.60119801 -5838.14943605 entropy T*S EENTRO = 0.02777735 eigenvalues EBANDS = -565.23309164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48578723 eV energy without entropy = -90.51356458 energy(sigma->0) = -90.49504635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9696019E-03 (-0.1763972E-04) number of electron 49.9999978 magnetization augmentation part 2.0641797 magnetization Broyden mixing: rms(total) = 0.19561E-02 rms(broyden)= 0.19546E-02 rms(prec ) = 0.28569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7658 6.0621 2.8278 2.3182 1.5605 1.0496 1.0496 1.1242 1.1242 1.1120 0.9480 1.0067 1.0067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3125.51282657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19751624 PAW double counting = 5899.72698318 -5838.27582996 entropy T*S EENTRO = 0.02765438 eigenvalues EBANDS = -565.16022905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48675683 eV energy without entropy = -90.51441122 energy(sigma->0) = -90.49597496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 765 total energy-change (2. order) :-0.6384819E-03 (-0.9150336E-05) number of electron 49.9999978 magnetization augmentation part 2.0643140 magnetization Broyden mixing: rms(total) = 0.10477E-02 rms(broyden)= 0.10461E-02 rms(prec ) = 0.16880E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8827 7.1479 3.3475 2.5494 2.1250 1.0715 1.0715 1.1471 1.1471 1.1585 0.9690 0.9690 0.9066 0.8657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3125.43445607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19194362 PAW double counting = 5897.33876942 -5835.88705312 entropy T*S EENTRO = 0.02759067 eigenvalues EBANDS = -565.23416480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48739531 eV energy without entropy = -90.51498599 energy(sigma->0) = -90.49659220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.3686813E-03 (-0.3154737E-05) number of electron 49.9999978 magnetization augmentation part 2.0644361 magnetization Broyden mixing: rms(total) = 0.79290E-03 rms(broyden)= 0.79265E-03 rms(prec ) = 0.10725E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8785 7.3434 3.7035 2.6448 2.2045 1.4673 1.0432 1.0432 1.0889 1.0889 0.9176 0.9226 0.9226 0.9542 0.9542 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3125.42082995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19051024 PAW double counting = 5897.17690112 -5835.72540585 entropy T*S EENTRO = 0.02763617 eigenvalues EBANDS = -565.24655066 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48776399 eV energy without entropy = -90.51540016 energy(sigma->0) = -90.49697605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1192964E-03 (-0.1323341E-05) number of electron 49.9999978 magnetization augmentation part 2.0644382 magnetization Broyden mixing: rms(total) = 0.38061E-03 rms(broyden)= 0.38022E-03 rms(prec ) = 0.49854E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9010 7.5711 4.0152 2.6919 2.2651 1.7713 1.0598 1.0598 1.0147 1.0147 1.1276 1.1276 1.0424 0.8936 0.9300 0.9300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3125.42314621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19077050 PAW double counting = 5897.63870883 -5836.18731919 entropy T*S EENTRO = 0.02763138 eigenvalues EBANDS = -565.24450354 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48788329 eV energy without entropy = -90.51551467 energy(sigma->0) = -90.49709375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.5781739E-04 (-0.1055906E-05) number of electron 49.9999978 magnetization augmentation part 2.0643729 magnetization Broyden mixing: rms(total) = 0.48892E-03 rms(broyden)= 0.48874E-03 rms(prec ) = 0.62136E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8834 7.6572 4.1952 2.6314 2.3316 1.0118 1.0118 1.1236 1.1236 1.4147 1.4147 1.1122 1.1122 1.0590 1.0590 0.9386 0.9386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3125.41706327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19069758 PAW double counting = 5898.06030523 -5836.60888092 entropy T*S EENTRO = 0.02761670 eigenvalues EBANDS = -565.25059138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48794111 eV energy without entropy = -90.51555781 energy(sigma->0) = -90.49714668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1810399E-04 (-0.2734766E-06) number of electron 49.9999978 magnetization augmentation part 2.0644289 magnetization Broyden mixing: rms(total) = 0.26989E-03 rms(broyden)= 0.26985E-03 rms(prec ) = 0.35078E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9163 7.7895 4.4775 2.5923 2.5923 1.7952 1.5694 1.5694 1.0474 1.0474 1.0760 1.0760 1.1006 1.1006 0.9888 0.9888 0.8831 0.8831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3125.40443670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18996809 PAW double counting = 5897.87929336 -5836.42768655 entropy T*S EENTRO = 0.02763333 eigenvalues EBANDS = -565.26270569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48795921 eV energy without entropy = -90.51559254 energy(sigma->0) = -90.49717032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.1462971E-04 (-0.6715504E-06) number of electron 49.9999978 magnetization augmentation part 2.0644566 magnetization Broyden mixing: rms(total) = 0.35865E-03 rms(broyden)= 0.35832E-03 rms(prec ) = 0.45242E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9051 7.8701 4.7793 2.8905 2.5213 1.9456 1.3737 1.3737 1.0576 1.0576 1.2266 1.2266 1.0290 1.0290 1.0563 1.0563 0.8973 0.9509 0.9509 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3125.40798168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19020339 PAW double counting = 5898.02323126 -5836.57173146 entropy T*S EENTRO = 0.02765076 eigenvalues EBANDS = -565.25932107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48797384 eV energy without entropy = -90.51562461 energy(sigma->0) = -90.49719076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 509 total energy-change (2. order) :-0.2455444E-05 (-0.1787786E-06) number of electron 49.9999978 magnetization augmentation part 2.0644566 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1156.87482375 -Hartree energ DENC = -3125.41617872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19074544 PAW double counting = 5898.22054104 -5836.76918776 entropy T*S EENTRO = 0.02763271 eigenvalues EBANDS = -565.25150396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48797630 eV energy without entropy = -90.51560901 energy(sigma->0) = -90.49718720 -------------------------------------------------------------------------------------------------------- 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 -79.7047 2 -79.6095 3 -79.5865 4 -79.5593 5 -93.0733 6 -93.0539 7 -93.0633 8 -93.3407 9 -39.6865 10 -39.6299 11 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-------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.976 0.005 4.217 2 1.235 2.997 0.005 4.237 3 1.238 2.971 0.005 4.215 4 1.237 2.967 0.005 4.209 5 0.673 0.963 0.309 1.945 6 0.673 0.968 0.317 1.958 7 0.672 0.955 0.305 1.931 8 0.669 0.931 0.296 1.896 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.153 11 0.154 0.001 0.000 0.154 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 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 0.151 0.001 0.000 0.152 18 0.146 0.002 0.000 0.148 -------------------------------------------------- tot 9.15 15.74 1.25 26.14 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 161.846 User time (sec): 160.902 System time (sec): 0.944 Elapsed time (sec): 162.355 Maximum memory used (kb): 890164. Average memory used (kb): N/A Minor page faults: 180077 Major page faults: 0 Voluntary context switches: 4142