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 2024.09.26 23:02:44 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 = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 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 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 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 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 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 = 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 = 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 N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (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 O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 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 0.153 0.520 0.566- 5 1.83 6 2.17 2 0.889 0.403 0.495- 9 1.92 8 2.15 3 0.039 0.826 0.422- 4 0.930 0.894 0.805- 5 0.046 0.525 0.493- 22 1.03 13 1.50 8 1.62 1 1.83 6 0.248 0.383 0.563- 18 1.47 1 2.17 7 0.055 0.185 0.354- 8 0.969 0.521 0.587- 14 0.81 22 1.60 5 1.62 24 1.70 2 2.15 9 0.825 0.370 0.629- 26 1.51 2 1.92 10 0.606 0.917 0.259- 11 0.874 0.823 0.933- 12 0.206 0.670 0.481- 13 0.068 0.646 0.482- 5 1.50 14 0.987 0.462 0.612- 8 0.81 15 0.041 0.451 0.343- 16 0.284 0.347 0.413- 17 0.155 0.267 0.541- 18 0.312 0.356 0.652- 6 1.47 19 0.888 0.902 0.309- 20 0.855 0.452 0.366- 21 0.213 0.230 0.240- 22 0.985 0.537 0.456- 5 1.03 8 1.60 23 0.028 0.416 0.657- 24 0.939 0.636 0.659- 8 1.70 25 0.729 0.439 0.681- 26 0.817 0.387 0.753- 9 1.51 27 0.740 0.248 0.656- 28 0.946 0.980 0.259- 29 0.138 0.012 0.440- ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | The distance between some ions is very small. Please check the | | nearest-neighbor list in the OUTCAR file. | | I HOPE YOU KNOW WHAT YOU ARE DOING! | | | ----------------------------------------------------------------------------- LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.153408510 0.519695770 0.565973960 0.889449090 0.403100260 0.495398370 0.039393980 0.826226370 0.421777470 0.930099380 0.894441090 0.805190680 0.046460430 0.524508490 0.492604000 0.247701060 0.382720520 0.563425250 0.054804060 0.184768340 0.354124010 0.968759470 0.520515620 0.586818800 0.824538270 0.370019170 0.628826590 0.606239650 0.916949780 0.259297420 0.873593390 0.822935610 0.932596020 0.206061010 0.669563650 0.481485290 0.068401760 0.646057360 0.482277370 0.986604890 0.461621760 0.612051190 0.040563390 0.450639430 0.343324640 0.284086270 0.346653730 0.412650930 0.155264500 0.267190320 0.541105370 0.312116900 0.356397530 0.652357860 0.888311990 0.902047500 0.308649910 0.854805170 0.451515150 0.366052330 0.212622380 0.229700190 0.240463090 0.985431940 0.537214150 0.456070470 0.027771830 0.416398370 0.656892410 0.938614650 0.636172910 0.658987760 0.729252220 0.439004830 0.680667300 0.816725620 0.386681960 0.752993630 0.739831400 0.247748680 0.655503410 0.945816420 0.980194170 0.258693990 0.137706390 0.011768290 0.440159160 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 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 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. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 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 -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= -0.514E-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 = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 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 = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 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 15 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 : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.15340851 0.51969577 0.56597396 0.88944909 0.40310026 0.49539837 0.03939398 0.82622637 0.42177747 0.93009938 0.89444109 0.80519068 0.04646043 0.52450849 0.49260400 0.24770106 0.38272052 0.56342525 0.05480406 0.18476834 0.35412401 0.96875947 0.52051562 0.58681880 0.82453827 0.37001917 0.62882659 0.60623965 0.91694978 0.25929742 0.87359339 0.82293561 0.93259602 0.20606101 0.66956365 0.48148529 0.06840176 0.64605736 0.48227737 0.98660489 0.46162176 0.61205119 0.04056339 0.45063943 0.34332464 0.28408627 0.34665373 0.41265093 0.15526450 0.26719032 0.54110537 0.31211690 0.35639753 0.65235786 0.88831199 0.90204750 0.30864991 0.85480517 0.45151515 0.36605233 0.21262238 0.22970019 0.24046309 0.98543194 0.53721415 0.45607047 0.02777183 0.41639837 0.65689241 0.93861465 0.63617291 0.65898776 0.72925222 0.43900483 0.68066730 0.81672562 0.38668196 0.75299363 0.73983140 0.24774868 0.65550341 0.94581642 0.98019417 0.25869399 0.13770639 0.01176829 0.44015916 position of ions in cartesian coordinates (Angst): 2.30112765 6.23634924 6.79168752 13.34173635 4.83720312 5.94478044 0.59090970 9.91471644 5.06132964 13.95149070 10.73329308 9.66228816 0.69690645 6.29410188 5.91124800 3.71551590 4.59264624 6.76110300 0.82206090 2.21722008 4.24948812 14.53139205 6.24618744 7.04182560 12.36807405 4.44023004 7.54591908 9.09359475 11.00339736 3.11156904 13.10390085 9.87522732 11.19115224 3.09091515 8.03476380 5.77782348 1.02602640 7.75268832 5.78732844 14.79907335 5.53946112 7.34461428 0.60845085 5.40767316 4.11989568 4.26129405 4.15984476 4.95181116 2.32896750 3.20628384 6.49326444 4.68175350 4.27677036 7.82829432 13.32467985 10.82457000 3.70379892 12.82207755 5.41818180 4.39262796 3.18933570 2.75640228 2.88555708 14.78147910 6.44656980 5.47284564 0.41657745 4.99678044 7.88270892 14.07921975 7.63407492 7.90785312 10.93878330 5.26805796 8.16800760 12.25088430 4.64018352 9.03592356 11.09747100 2.97298416 7.86604092 14.18724630 11.76233004 3.10432788 2.06559585 0.14121948 5.28190992 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 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 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 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 411363. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3196. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2444 Maximum index for augmentation-charges 4331 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) : 0.3705031E+03 (-0.1511696E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2435.07018785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.54051429 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.03329634 eigenvalues EBANDS = -283.21373184 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.50312806 eV energy without entropy = 370.46983172 energy(sigma->0) = 370.49202928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.3312504E+03 (-0.3191391E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2435.07018785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.54051429 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02027614 eigenvalues EBANDS = -614.41057318 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 39.25271425 eV energy without entropy = 39.27299038 energy(sigma->0) = 39.25947296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) :-0.1041371E+03 (-0.9550001E+02) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2435.07018785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.54051429 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00970790 eigenvalues EBANDS = -718.57769238 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.88442092 eV energy without entropy = -64.89412882 energy(sigma->0) = -64.88765689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1066567E+02 (-0.9414026E+01) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2435.07018785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.54051429 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00947828 eigenvalues EBANDS = -729.22417468 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -75.55008940 eV energy without entropy = -75.54061111 energy(sigma->0) = -75.54692997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 506 total energy-change (2. order) :-0.5953970E+00 (-0.5736599E+00) number of electron 64.0000002 magnetization augmentation part 0.5567869 magnetization Broyden mixing: rms(total) = 0.25919E+01 rms(broyden)= 0.25905E+01 rms(prec ) = 0.33437E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2435.07018785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 63.54051429 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01513342 eigenvalues EBANDS = -729.84418339 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -76.14548641 eV energy without entropy = -76.16061983 energy(sigma->0) = -76.15053088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.1862103E+02 (-0.7619390E+01) number of electron 63.9999958 magnetization augmentation part -1.5268058 magnetization Broyden mixing: rms(total) = 0.39490E+01 rms(broyden)= 0.39470E+01 rms(prec ) = 0.52837E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3611 0.3611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2567.74311686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 71.03987065 PAW double counting = 2449.28539881 -2350.72208991 entropy T*S EENTRO = -0.09771475 eigenvalues EBANDS = -621.72271195 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.76651700 eV energy without entropy = -94.66880225 energy(sigma->0) = -94.73394541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 479 total energy-change (2. order) : 0.3203734E+02 (-0.1882701E+01) number of electron 64.0000010 magnetization augmentation part -0.1421958 magnetization Broyden mixing: rms(total) = 0.17811E+01 rms(broyden)= 0.17790E+01 rms(prec ) = 0.23220E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4200 0.5328 0.3073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2519.76497122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 68.33107831 PAW double counting = 2605.39533770 -2506.45124349 entropy T*S EENTRO = -0.08947020 eigenvalues EBANDS = -635.34375341 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.72917530 eV energy without entropy = -62.63970510 energy(sigma->0) = -62.69935190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1621728E+01 (-0.2133313E+01) number of electron 63.9999958 magnetization augmentation part -0.7614898 magnetization Broyden mixing: rms(total) = 0.32959E+01 rms(broyden)= 0.32940E+01 rms(prec ) = 0.44745E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4740 0.8664 0.4301 0.1255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2518.22601543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 68.76720621 PAW double counting = 2870.35483100 -2771.51188424 entropy T*S EENTRO = 0.05911320 eigenvalues EBANDS = -638.98800065 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.35090290 eV energy without entropy = -64.41001610 energy(sigma->0) = -64.37060730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) : 0.5244675E+01 (-0.8068657E+00) number of electron 64.0000006 magnetization augmentation part 0.0012949 magnetization Broyden mixing: rms(total) = 0.12600E+01 rms(broyden)= 0.12558E+01 rms(prec ) = 0.17099E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6471 1.5748 0.4517 0.4517 0.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2518.05392968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 69.10692457 PAW double counting = 3176.36165158 -3077.48669840 entropy T*S EENTRO = -0.01460814 eigenvalues EBANDS = -634.21341467 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10622772 eV energy without entropy = -59.09161958 energy(sigma->0) = -59.10135834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.1382101E+01 (-0.3906741E+00) number of electron 64.0000014 magnetization augmentation part -0.2540757 magnetization Broyden mixing: rms(total) = 0.14245E+01 rms(broyden)= 0.14233E+01 rms(prec ) = 0.22016E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5669 1.5315 0.1123 0.4345 0.4345 0.3215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2534.43503776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.28626926 PAW double counting = 3781.12046957 -3682.47079510 entropy T*S EENTRO = -0.09332047 eigenvalues EBANDS = -617.32555926 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.72412675 eV energy without entropy = -57.63080628 energy(sigma->0) = -57.69301993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) : 0.5638309E+00 (-0.5608809E+00) number of electron 63.9999996 magnetization augmentation part -0.0690680 magnetization Broyden mixing: rms(total) = 0.78807E+00 rms(broyden)= 0.78478E+00 rms(prec ) = 0.11038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5600 1.5571 0.5967 0.5967 0.3147 0.1144 0.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2529.70283233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.18014602 PAW double counting = 3803.63006561 -3705.00199817 entropy T*S EENTRO = -0.08031978 eigenvalues EBANDS = -621.37920423 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.16029588 eV energy without entropy = -57.07997610 energy(sigma->0) = -57.13352262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) : 0.2748743E+00 (-0.1299161E+00) number of electron 63.9999985 magnetization augmentation part -0.5288396 magnetization Broyden mixing: rms(total) = 0.96638E+00 rms(broyden)= 0.96507E+00 rms(prec ) = 0.13091E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6069 1.9264 0.7090 0.5294 0.5294 0.1133 0.2203 0.2203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2531.89989692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.38588995 PAW double counting = 3873.22613544 -3774.65467433 entropy T*S EENTRO = -0.26055268 eigenvalues EBANDS = -618.87617007 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.88542159 eV energy without entropy = -56.62486891 energy(sigma->0) = -56.79857070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) : 0.1630835E+00 (-0.3717831E+00) number of electron 64.0000012 magnetization augmentation part -0.0917394 magnetization Broyden mixing: rms(total) = 0.10099E+01 rms(broyden)= 0.10088E+01 rms(prec ) = 0.14246E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6123 2.0281 0.7046 0.7046 0.4513 0.4513 0.1131 0.2227 0.2227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2535.50408153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.63156037 PAW double counting = 4166.00408838 -4067.44589027 entropy T*S EENTRO = -0.03130753 eigenvalues EBANDS = -615.57055452 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.72233810 eV energy without entropy = -56.69103057 energy(sigma->0) = -56.71190226 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8667591E+00 (-0.4213001E+00) number of electron 63.9999960 magnetization augmentation part -0.9530252 magnetization Broyden mixing: rms(total) = 0.28782E+01 rms(broyden)= 0.28765E+01 rms(prec ) = 0.39960E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5678 2.0728 0.7225 0.7225 0.4513 0.4513 0.2237 0.2237 0.1125 0.1298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2538.59496693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.82483626 PAW double counting = 4234.52119716 -4136.00493411 entropy T*S EENTRO = -0.02607428 eigenvalues EBANDS = -613.50300228 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.58909716 eV energy without entropy = -57.56302288 energy(sigma->0) = -57.58040573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) : 0.1056521E+01 (-0.3296694E+00) number of electron 64.0000005 magnetization augmentation part -0.1597908 magnetization Broyden mixing: rms(total) = 0.69968E+00 rms(broyden)= 0.69537E+00 rms(prec ) = 0.98322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6151 2.0958 1.2261 0.6654 0.5025 0.4737 0.4737 0.2256 0.2256 0.1127 0.1503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2537.66241882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.79340652 PAW double counting = 4268.45616274 -4169.92981300 entropy T*S EENTRO = -0.10213166 eigenvalues EBANDS = -613.28162890 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.53257611 eV energy without entropy = -56.43044444 energy(sigma->0) = -56.49853222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3189689E+00 (-0.1760909E+00) number of electron 63.9999974 magnetization augmentation part -0.5931522 magnetization Broyden mixing: rms(total) = 0.17500E+01 rms(broyden)= 0.17492E+01 rms(prec ) = 0.24276E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6598 2.0759 1.6740 0.7760 0.6011 0.6011 0.4101 0.4101 0.2295 0.2295 0.1126 0.1375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2539.02205275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83325928 PAW double counting = 4286.90832783 -4188.39220227 entropy T*S EENTRO = -0.20012135 eigenvalues EBANDS = -612.17260274 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.85154498 eV energy without entropy = -56.65142363 energy(sigma->0) = -56.78483787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) : 0.2668980E+00 (-0.1546786E+00) number of electron 64.0000005 magnetization augmentation part -0.3279716 magnetization Broyden mixing: rms(total) = 0.75666E+00 rms(broyden)= 0.75390E+00 rms(prec ) = 0.10730E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6626 2.0503 2.0503 0.7410 0.6589 0.6589 0.4288 0.4288 0.2432 0.2432 0.1974 0.1126 0.1381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2539.66228005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.84276395 PAW double counting = 4285.31241019 -4186.77899378 entropy T*S EENTRO = -0.19694754 eigenvalues EBANDS = -611.29544673 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.58464695 eV energy without entropy = -56.38769941 energy(sigma->0) = -56.51899777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.4955728E-01 (-0.1799975E-01) number of electron 64.0000001 magnetization augmentation part -0.2655934 magnetization Broyden mixing: rms(total) = 0.33256E+00 rms(broyden)= 0.33221E+00 rms(prec ) = 0.46461E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6884 2.2666 1.9804 0.7851 0.7851 0.8049 0.4504 0.4504 0.4296 0.2668 0.2668 0.2129 0.1126 0.1379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2539.60903072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.82923862 PAW double counting = 4284.08790364 -4185.54625496 entropy T*S EENTRO = -0.19958233 eigenvalues EBANDS = -611.29121094 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.53508967 eV energy without entropy = -56.33550734 energy(sigma->0) = -56.46856223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.6366045E-02 (-0.1060819E-01) number of electron 63.9999991 magnetization augmentation part -0.3715238 magnetization Broyden mixing: rms(total) = 0.28935E+00 rms(broyden)= 0.28863E+00 rms(prec ) = 0.39761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6772 2.3501 1.8879 0.8645 0.8255 0.8255 0.4892 0.4892 0.3881 0.3881 0.2556 0.2556 0.2108 0.1126 0.1380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.14150784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.85457715 PAW double counting = 4286.49451698 -4187.94919589 entropy T*S EENTRO = -0.26617706 eigenvalues EBANDS = -610.72751607 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.54145572 eV energy without entropy = -56.27527866 energy(sigma->0) = -56.45273003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2135025E-01 (-0.5287187E-03) number of electron 63.9999990 magnetization augmentation part -0.4146260 magnetization Broyden mixing: rms(total) = 0.53902E+00 rms(broyden)= 0.53890E+00 rms(prec ) = 0.74748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7220 2.1890 1.9340 1.2222 1.2222 0.9194 0.5854 0.5854 0.4396 0.4396 0.3120 0.2594 0.2594 0.2112 0.1126 0.1380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.26325815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.85859763 PAW double counting = 4286.59658260 -4188.04911585 entropy T*S EENTRO = -0.28084172 eigenvalues EBANDS = -610.61861749 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56280597 eV energy without entropy = -56.28196425 energy(sigma->0) = -56.46919207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.1259649E-01 (-0.4905742E-03) number of electron 63.9999992 magnetization augmentation part -0.3911423 magnetization Broyden mixing: rms(total) = 0.31140E+00 rms(broyden)= 0.31121E+00 rms(prec ) = 0.43603E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7486 2.4225 2.4225 1.1316 1.1316 0.8955 0.7405 0.5529 0.5529 0.4273 0.4273 0.2961 0.2580 0.2580 0.2107 0.1126 0.1380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.29534431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.85340531 PAW double counting = 4281.58578986 -4183.03174360 entropy T*S EENTRO = -0.28699764 eigenvalues EBANDS = -610.56916611 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.55020948 eV energy without entropy = -56.26321184 energy(sigma->0) = -56.45454360 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.2506696E-01 (-0.2750212E-01) number of electron 64.0000005 magnetization augmentation part -0.2649133 magnetization Broyden mixing: rms(total) = 0.52195E+00 rms(broyden)= 0.52111E+00 rms(prec ) = 0.72130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7041 2.4235 2.4235 1.1081 1.1081 0.9138 0.7396 0.5486 0.5486 0.4260 0.4260 0.2962 0.2578 0.2578 0.2106 0.1126 0.1380 0.0309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.09694780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83088618 PAW double counting = 4272.41363595 -4173.85235368 entropy T*S EENTRO = -0.20113112 eigenvalues EBANDS = -610.86321298 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.57527645 eV energy without entropy = -56.37414532 energy(sigma->0) = -56.50823274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) : 0.2193078E-01 (-0.7142061E-03) number of electron 64.0000003 magnetization augmentation part -0.2576807 magnetization Broyden mixing: rms(total) = 0.40179E+00 rms(broyden)= 0.40177E+00 rms(prec ) = 0.55617E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7218 2.4604 2.4604 1.0618 1.0618 1.0703 0.5369 0.5369 0.5994 0.5324 0.5324 0.4334 0.4334 0.2937 0.2590 0.2590 0.2110 0.1126 0.1380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.04585858 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83718992 PAW double counting = 4272.54694977 -4173.98759997 entropy T*S EENTRO = -0.19985154 eigenvalues EBANDS = -610.89802227 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.55334566 eV energy without entropy = -56.35349413 energy(sigma->0) = -56.48672848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) : 0.7267581E-02 (-0.3837638E-03) number of electron 64.0000000 magnetization augmentation part -0.2856606 magnetization Broyden mixing: rms(total) = 0.19495E+00 rms(broyden)= 0.19471E+00 rms(prec ) = 0.27169E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8076 2.8846 2.6770 1.5510 0.8168 0.8168 1.0158 1.0158 0.7270 0.7270 0.5513 0.4364 0.4364 0.4171 0.2590 0.2590 0.2917 0.1126 0.2111 0.1380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.13232102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.84288727 PAW double counting = 4270.67833102 -4172.12269191 entropy T*S EENTRO = -0.21876769 eigenvalues EBANDS = -610.78736277 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.54607808 eV energy without entropy = -56.32731040 energy(sigma->0) = -56.47315552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.9648043E-02 (-0.4166656E-03) number of electron 63.9999998 magnetization augmentation part -0.3132526 magnetization Broyden mixing: rms(total) = 0.85503E-01 rms(broyden)= 0.85339E-01 rms(prec ) = 0.12051E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8226 3.6530 2.4537 1.7462 0.8190 0.8190 0.9127 0.8719 0.8719 0.7616 0.5860 0.4370 0.4370 0.4054 0.4054 0.1126 0.1380 0.2590 0.2590 0.2111 0.2927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.29872885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.84656001 PAW double counting = 4267.90944555 -4169.35457704 entropy T*S EENTRO = -0.23324500 eigenvalues EBANDS = -610.61902781 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.55572613 eV energy without entropy = -56.32248113 energy(sigma->0) = -56.47797779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 489 total energy-change (2. order) :-0.4253281E-02 (-0.2325514E-03) number of electron 63.9999998 magnetization augmentation part -0.2983230 magnetization Broyden mixing: rms(total) = 0.89145E-01 rms(broyden)= 0.89112E-01 rms(prec ) = 0.12466E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8793 4.3037 2.3546 2.0816 1.1968 0.8459 0.8459 0.8935 0.8935 0.7890 0.7890 0.5303 0.4362 0.4362 0.4625 0.1126 0.1380 0.2111 0.2590 0.2590 0.2923 0.3344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.24886794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.84153058 PAW double counting = 4267.43864101 -4168.88260839 entropy T*S EENTRO = -0.22294478 eigenvalues EBANDS = -610.67957690 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.55997941 eV energy without entropy = -56.33703463 energy(sigma->0) = -56.48566448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.2697471E-02 (-0.1017021E-03) number of electron 63.9999998 magnetization augmentation part -0.2948244 magnetization Broyden mixing: rms(total) = 0.75871E-01 rms(broyden)= 0.75853E-01 rms(prec ) = 0.10724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9110 4.2985 2.4735 2.4735 1.3111 1.3111 0.8274 0.8274 0.8393 0.8393 0.6897 0.6897 0.5545 0.4362 0.4362 0.4300 0.1126 0.1380 0.2111 0.2590 0.2590 0.2922 0.3317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.23178733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83831599 PAW double counting = 4267.93273748 -4169.37601549 entropy T*S EENTRO = -0.22032968 eigenvalues EBANDS = -610.69944486 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56267688 eV energy without entropy = -56.34234719 energy(sigma->0) = -56.48923365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6624770E-03 (-0.2770955E-03) number of electron 63.9999997 magnetization augmentation part -0.3223994 magnetization Broyden mixing: rms(total) = 0.14081E-01 rms(broyden)= 0.13883E-01 rms(prec ) = 0.19934E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9376 4.9209 2.4805 2.4805 1.4945 1.4945 0.8271 0.8271 0.8695 0.8695 0.7020 0.7020 0.5498 0.4361 0.4361 0.4758 0.1126 0.1380 0.2111 0.2590 0.2590 0.3983 0.2921 0.3299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.34413425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.84264376 PAW double counting = 4269.62852658 -4171.07321712 entropy T*S EENTRO = -0.23751132 eigenvalues EBANDS = -610.57349402 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56333935 eV energy without entropy = -56.32582804 energy(sigma->0) = -56.48416892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) :-0.1075177E-02 (-0.4711526E-04) number of electron 63.9999997 magnetization augmentation part -0.3118230 magnetization Broyden mixing: rms(total) = 0.23778E-01 rms(broyden)= 0.23772E-01 rms(prec ) = 0.33273E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9623 5.5196 2.4185 2.4185 1.8976 1.1423 1.1423 0.8280 0.8280 0.8394 0.8394 0.6678 0.6678 0.5486 0.4361 0.4361 0.1126 0.4307 0.4307 0.1380 0.2111 0.2590 0.2590 0.2921 0.3310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.29246153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83815034 PAW double counting = 4270.04739050 -4171.49099793 entropy T*S EENTRO = -0.23161959 eigenvalues EBANDS = -610.62872333 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56441453 eV energy without entropy = -56.33279495 energy(sigma->0) = -56.48720800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.6304144E-03 (-0.9403850E-04) number of electron 63.9999996 magnetization augmentation part -0.3208904 magnetization Broyden mixing: rms(total) = 0.37201E-01 rms(broyden)= 0.37154E-01 rms(prec ) = 0.51715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9772 5.6052 2.9500 2.1627 2.1627 1.2588 1.2588 0.8268 0.8268 0.8528 0.8528 0.6424 0.6248 0.6248 0.5307 0.4362 0.4362 0.4356 0.1126 0.1380 0.2111 0.2590 0.2590 0.2921 0.3415 0.3296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.27575081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83671812 PAW double counting = 4270.27105198 -4171.71438443 entropy T*S EENTRO = -0.23728828 eigenvalues EBANDS = -610.63923853 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56504495 eV energy without entropy = -56.32775666 energy(sigma->0) = -56.48594885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3656855E-03 (-0.1452353E-04) number of electron 63.9999996 magnetization augmentation part -0.3276210 magnetization Broyden mixing: rms(total) = 0.54575E-01 rms(broyden)= 0.54568E-01 rms(prec ) = 0.75785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0008 5.8302 3.2216 2.1898 2.1898 1.3089 1.3089 0.8261 0.8261 1.0196 0.8407 0.8407 0.6690 0.6690 0.5311 0.5311 0.4361 0.4361 0.1126 0.4242 0.1380 0.2111 0.2590 0.2590 0.2921 0.3322 0.3188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.28186451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83651367 PAW double counting = 4270.51701805 -4171.96031817 entropy T*S EENTRO = -0.24170299 eigenvalues EBANDS = -610.62890369 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56541063 eV energy without entropy = -56.32370764 energy(sigma->0) = -56.48484297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 384 total energy-change (2. order) : 0.1408811E-03 (-0.5817995E-04) number of electron 63.9999997 magnetization augmentation part -0.3190554 magnetization Broyden mixing: rms(total) = 0.72265E-02 rms(broyden)= 0.70880E-02 rms(prec ) = 0.98430E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0295 6.4425 3.3589 2.2230 2.2230 1.6663 0.8259 0.8259 1.0941 1.0941 0.8504 0.8504 0.7532 0.6502 0.6502 0.5353 0.5353 0.4361 0.4361 0.1126 0.4251 0.1380 0.2111 0.2590 0.2590 0.2921 0.3318 0.3156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.25620318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83450432 PAW double counting = 4270.44118054 -4171.88399653 entropy T*S EENTRO = -0.23726490 eigenvalues EBANDS = -610.65733700 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56526975 eV energy without entropy = -56.32800485 energy(sigma->0) = -56.48618145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 344 total energy-change (2. order) :-0.2905116E-03 (-0.4710858E-05) number of electron 63.9999997 magnetization augmentation part -0.3162825 magnetization Broyden mixing: rms(total) = 0.65034E-02 rms(broyden)= 0.64717E-02 rms(prec ) = 0.88937E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0853 6.9329 3.7628 2.4335 2.4335 1.8914 0.8261 0.8261 1.1134 0.9839 0.9839 0.8647 0.8647 0.8564 0.6600 0.6600 0.5390 0.5390 0.4361 0.4361 0.1126 0.4252 0.1380 0.2111 0.2590 0.2590 0.2921 0.3316 0.3157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.24616703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83367435 PAW double counting = 4270.34872065 -4171.79154049 entropy T*S EENTRO = -0.23559292 eigenvalues EBANDS = -610.66850183 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56556026 eV energy without entropy = -56.32996734 energy(sigma->0) = -56.48702929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.8799475E-04 (-0.2324971E-05) number of electron 63.9999997 magnetization augmentation part -0.3178989 magnetization Broyden mixing: rms(total) = 0.23273E-02 rms(broyden)= 0.23189E-02 rms(prec ) = 0.32423E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0867 7.1034 4.0302 2.4954 2.4954 1.8987 0.8260 0.8260 1.1524 1.0383 1.0383 0.8934 0.8483 0.8483 0.6540 0.6540 0.5339 0.5339 0.4361 0.4361 0.1126 0.1380 0.2111 0.2590 0.2590 0.4387 0.4145 0.2921 0.3315 0.3153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.24780698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83379399 PAW double counting = 4270.10667042 -4171.54971326 entropy T*S EENTRO = -0.23643140 eigenvalues EBANDS = -610.66600804 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56564826 eV energy without entropy = -56.32921686 energy(sigma->0) = -56.48683779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 280 total energy-change (2. order) :-0.2776862E-04 (-0.3145685E-06) number of electron 63.9999997 magnetization augmentation part -0.3183770 magnetization Broyden mixing: rms(total) = 0.33239E-02 rms(broyden)= 0.33229E-02 rms(prec ) = 0.46313E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1146 7.4817 4.2803 2.7661 2.3144 1.7186 1.3432 1.3432 0.8260 0.8260 1.0501 1.0501 0.8359 0.8359 0.8233 0.6631 0.6631 0.5379 0.5379 0.4361 0.4361 0.1126 0.4247 0.1380 0.2111 0.2590 0.2590 0.2921 0.3147 0.3317 0.3262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.24915792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83385686 PAW double counting = 4270.07444160 -4171.51752445 entropy T*S EENTRO = -0.23677727 eigenvalues EBANDS = -610.66436185 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56567602 eV energy without entropy = -56.32889875 energy(sigma->0) = -56.48675027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 304 total energy-change (2. order) :-0.2168292E-04 (-0.3165294E-06) number of electron 63.9999997 magnetization augmentation part -0.3181640 magnetization Broyden mixing: rms(total) = 0.18590E-02 rms(broyden)= 0.18578E-02 rms(prec ) = 0.26269E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1344 7.6544 4.3820 2.9301 2.3073 1.8859 1.8859 0.8260 0.8260 1.1212 1.1212 0.9610 0.9610 0.8312 0.8312 0.6706 0.6706 0.6851 0.5401 0.5401 0.4361 0.4361 0.1126 0.1380 0.4246 0.2111 0.2590 0.2590 0.2921 0.3316 0.3152 0.3211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.24821942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83381495 PAW double counting = 4270.06028769 -4171.50337317 entropy T*S EENTRO = -0.23672980 eigenvalues EBANDS = -610.66532497 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56569771 eV energy without entropy = -56.32896791 energy(sigma->0) = -56.48678777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.1436030E-04 (-0.4051301E-06) number of electron 63.9999997 magnetization augmentation part -0.3171676 magnetization Broyden mixing: rms(total) = 0.23060E-02 rms(broyden)= 0.23027E-02 rms(prec ) = 0.31970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 7.7402 4.8434 2.8560 2.4521 2.4521 1.7915 0.8260 0.8260 1.1957 1.1957 1.0544 1.0544 0.8419 0.8419 0.7178 0.7178 0.6647 0.6647 0.5374 0.5374 0.4361 0.4361 0.1126 0.1380 0.4246 0.2111 0.2590 0.2590 0.2921 0.3316 0.3150 0.3198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.24405167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83365923 PAW double counting = 4270.05211996 -4171.49520167 entropy T*S EENTRO = -0.23613408 eigenvalues EBANDS = -610.66995084 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56571207 eV energy without entropy = -56.32957799 energy(sigma->0) = -56.48700071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 272 total energy-change (2. order) :-0.4877491E-05 (-0.1292274E-06) number of electron 63.9999997 magnetization augmentation part -0.3171676 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 838.54785557 -Hartree energ DENC = -2540.24406681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 70.83371821 PAW double counting = 4270.07052143 -4171.51364223 entropy T*S EENTRO = -0.23623998 eigenvalues EBANDS = -610.66985456 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -56.56571695 eV energy without entropy = -56.32947696 energy(sigma->0) = -56.48697029 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -73.2420 2 -74.1645 3 -73.9443 4 -95.8305 5 -93.5302 6 -94.7103 7 -95.7162 8 -96.4153 9 -94.0660 10 -78.8318 11 -40.1604 12 -41.4381 13 -40.6077 14 -62.5394 15 -39.8701 16 -39.9977 17 -40.0471 18 -41.9466 19 -40.9311 20 -42.4115 21 -39.4182 22 -47.8439 23 -44.2971 24 -41.8178 25 -39.6899 26 -41.4992 27 -39.5741 28 -40.6647 29 -40.2040 E-fermi : -4.7402 XC(G=0): -2.4149 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -20.3326 2.00000 2 -19.5789 2.00000 3 -18.6032 2.00000 4 -17.5747 2.00000 5 -16.3251 2.00000 6 -15.4556 2.00000 7 -12.4944 2.00000 8 -12.3377 2.00000 9 -11.8392 2.00000 10 -11.1348 2.00000 11 -10.5870 2.00000 12 -9.9934 2.00000 13 -9.3480 2.00000 14 -8.4296 2.00000 15 -8.1923 2.00000 16 -8.0936 2.00000 17 -7.6193 2.00000 18 -7.5027 2.00000 19 -7.1895 2.00000 20 -6.8152 2.00000 21 -6.7961 2.00000 22 -6.3643 2.00000 23 -6.1203 2.00000 24 -5.8953 2.00000 25 -5.8345 2.00000 26 -5.5526 2.00000 27 -5.1290 2.01907 28 -5.0575 2.04739 29 -4.7989 1.47363 30 -4.7951 1.44598 31 -4.7948 1.44378 32 -4.7899 1.40660 33 -4.7827 1.35056 34 -4.6769 0.49283 35 -4.6370 0.24235 36 -4.6252 0.18295 37 -4.4637 -0.06479 38 -4.1386 -0.00018 39 -4.0036 -0.00000 40 -3.1768 -0.00000 41 -2.9787 -0.00000 42 -2.7895 -0.00000 43 -2.4556 -0.00000 44 -2.2410 -0.00000 45 -1.9764 -0.00000 46 -1.8457 -0.00000 47 -1.4383 -0.00000 k-point 2 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -20.3326 2.00000 2 -19.5788 2.00000 3 -18.6032 2.00000 4 -17.5746 2.00000 5 -16.3251 2.00000 6 -15.4555 2.00000 7 -12.4943 2.00000 8 -12.3376 2.00000 9 -11.8394 2.00000 10 -11.1344 2.00000 11 -10.5878 2.00000 12 -9.9927 2.00000 13 -9.3482 2.00000 14 -8.4311 2.00000 15 -8.1875 2.00000 16 -8.0943 2.00000 17 -7.6291 2.00000 18 -7.4947 2.00000 19 -7.1896 2.00000 20 -6.8271 2.00000 21 -6.7961 2.00000 22 -6.3632 2.00000 23 -6.0833 2.00000 24 -5.9056 2.00000 25 -5.7446 2.00000 26 -5.6842 2.00000 27 -5.1141 2.02380 28 -5.0491 2.05128 29 -4.8042 1.51184 30 -4.7953 1.44703 31 -4.7943 1.43981 32 -4.7931 1.43090 33 -4.7884 1.39492 34 -4.6626 0.39499 35 -4.6332 0.22281 36 -4.6130 0.12914 37 -4.4629 -0.06450 38 -4.1680 -0.00040 39 -3.9835 -0.00000 40 -3.1709 -0.00000 41 -2.9774 -0.00000 42 -2.8155 -0.00000 43 -2.4301 -0.00000 44 -2.2419 -0.00000 45 -1.9884 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2.88556 -1.555566 -0.360952 0.910582 14.78148 6.44657 5.47285 -21.716789 4.278536 -10.563752 0.41658 4.99678 7.88271 -1.303235 0.232778 1.012367 14.07922 7.63407 7.90785 0.277335 -1.813475 -0.667739 10.93878 5.26806 8.16801 1.078515 -0.270884 -1.450575 12.25088 4.64018 9.03592 1.801623 0.479327 0.140093 11.09747 2.97298 7.86604 2.054709 1.607305 -1.178958 14.18725 11.76233 3.10433 -2.446540 -2.617124 1.748687 2.06560 0.14122 5.28191 -1.111508 0.554611 -0.622061 ----------------------------------------------------------------------------------- total drift: -0.002288 0.002702 0.032472 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -56.5657169456 eV energy without entropy= -56.3294769640 energy(sigma->0) = -56.48697029 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.074 1.792 0.004 2.870 2 1.070 1.777 0.005 2.852 3 1.137 1.573 0.000 2.710 4 0.932 0.488 0.009 1.428 5 0.804 1.421 0.361 2.586 6 0.717 0.729 0.059 1.506 7 0.954 0.413 0.003 1.370 8 0.919 1.363 0.347 2.629 9 0.674 0.839 0.088 1.600 10 1.324 2.528 0.000 3.852 11 0.116 0.000 0.000 0.116 12 0.089 0.000 0.000 0.089 13 0.141 0.001 0.000 0.142 14 0.284 0.005 0.000 0.289 15 0.113 0.000 0.000 0.114 16 0.111 0.000 0.000 0.111 17 0.116 0.000 0.000 0.116 18 0.145 0.001 0.000 0.146 19 0.095 0.000 0.000 0.095 20 0.089 0.000 0.000 0.089 21 0.101 0.000 0.000 0.101 22 0.234 0.003 0.000 0.238 23 0.111 0.001 0.000 0.112 24 0.122 0.000 0.000 0.123 25 0.124 0.000 0.000 0.125 26 0.134 0.001 0.000 0.135 27 0.113 0.000 0.000 0.113 28 0.101 0.000 0.000 0.101 29 0.098 0.000 0.000 0.098 -------------------------------------------------- tot 12.04 12.94 0.88 25.86 total amount of memory used by VASP MPI-rank0 411363. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3196. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 33.733 User time (sec): 31.986 System time (sec): 1.747 Elapsed time (sec): 33.847 Maximum memory used (kb): 1235472. Average memory used (kb): N/A Minor page faults: 196754 Major page faults: 0 Voluntary context switches: 452