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 23:16:00 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 0.077 0.981 0.642- 2 0.961 0.656 0.781- 3 0.477 0.413 0.435- 4 0.085 0.315 0.772- 5 0.252 0.061 0.491- 6 0.434 0.121 0.837- 7 0.192 0.010 0.817- 8 0.797 0.117 0.585- 20 1.25 9 0.028 0.760 0.331- 10 0.142 0.447 0.389- 11 0.090 0.625 0.306- 12 0.507 0.656 0.176- 13 0.342 0.135 0.398- 14 0.842 0.896 0.813- 15 0.114 0.806 0.059- 16 0.274 0.744 0.339- 17 0.298 0.551 0.737- 18 0.673 0.758 0.833- 19 0.996 0.318 0.536- 20 0.830 0.198 0.635- 8 1.25 21 0.669 0.315 0.464- 22 0.783 0.183 0.370- 23 0.031 0.906 0.752- 24 0.819 0.352 0.779- 25 0.887 0.780 0.689- 26 0.497 0.814 0.740- 27 0.458 0.660 0.737- 28 0.853 0.009 0.350- 29 0.558 0.204 0.314- 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) 0.076871880 0.981229940 0.641636260 0.960997400 0.655598280 0.781122570 0.476974750 0.412724730 0.435133810 0.084927060 0.314865440 0.772310060 0.252292100 0.061153970 0.491477960 0.434183660 0.120593510 0.836555240 0.191657730 0.010329620 0.816617940 0.796645540 0.116615900 0.585340110 0.028101000 0.760147560 0.330670080 0.142031500 0.446691560 0.389420810 0.090386660 0.625493590 0.306213240 0.507056700 0.656027380 0.175637730 0.342025630 0.135017380 0.398422880 0.842363080 0.896176820 0.812860020 0.113725820 0.805545460 0.058681390 0.274240790 0.744359320 0.338677940 0.298366600 0.551340870 0.737371470 0.672768410 0.758063090 0.833273890 0.995518950 0.317993540 0.535831940 0.830053630 0.197781450 0.635052990 0.669203890 0.314887820 0.464416890 0.783088000 0.183294510 0.369738090 0.030580350 0.906440450 0.751945380 0.819383720 0.351780420 0.778912040 0.886727640 0.780355800 0.688623550 0.496550880 0.813764230 0.739547590 0.457721090 0.659563430 0.736620490 0.853209610 0.008986270 0.349867210 0.557633110 0.203935210 0.314432450 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) 0.07687188 0.98122994 0.64163626 0.96099740 0.65559828 0.78112257 0.47697475 0.41272473 0.43513381 0.08492706 0.31486544 0.77231006 0.25229210 0.06115397 0.49147796 0.43418366 0.12059351 0.83655524 0.19165773 0.01032962 0.81661794 0.79664554 0.11661590 0.58534011 0.02810100 0.76014756 0.33067008 0.14203150 0.44669156 0.38942081 0.09038666 0.62549359 0.30621324 0.50705670 0.65602738 0.17563773 0.34202563 0.13501738 0.39842288 0.84236308 0.89617682 0.81286002 0.11372582 0.80554546 0.05868139 0.27424079 0.74435932 0.33867794 0.29836660 0.55134087 0.73737147 0.67276841 0.75806309 0.83327389 0.99551895 0.31799354 0.53583194 0.83005363 0.19778145 0.63505299 0.66920389 0.31488782 0.46441689 0.78308800 0.18329451 0.36973809 0.03058035 0.90644045 0.75194538 0.81938372 0.35178042 0.77891204 0.88672764 0.78035580 0.68862355 0.49655088 0.81376423 0.73954759 0.45772109 0.65956343 0.73662049 0.85320961 0.00898627 0.34986721 0.55763311 0.20393521 0.31443245 position of ions in cartesian coordinates (Angst): 1.15307820 11.77475928 7.69963512 14.41496100 7.86717936 9.37347084 7.15462125 4.95269676 5.22160572 1.27390590 3.77838528 9.26772072 3.78438150 0.73384764 5.89773552 6.51275490 1.44712212 10.03866288 2.87486595 0.12395544 9.79941528 11.94968310 1.39939080 7.02408132 0.42151500 9.12177072 3.96804096 2.13047250 5.36029872 4.67304972 1.35579990 7.50592308 3.67455888 7.60585050 7.87232856 2.10765276 5.13038445 1.62020856 4.78107456 12.63544620 10.75412184 9.75432024 1.70588730 9.66654552 0.70417668 4.11361185 8.93231184 4.06413528 4.47549900 6.61609044 8.84845764 10.09152615 9.09675708 9.99928668 14.93278425 3.81592248 6.42998328 12.45080445 2.37337740 7.62063588 10.03805835 3.77865384 5.57300268 11.74632000 2.19953412 4.43685708 0.45870525 10.87728540 9.02334456 12.29075580 4.22136504 9.34694448 13.30091460 9.36426960 8.26348260 7.44826320 9.76517076 8.87457108 6.86581635 7.91476116 8.83944588 12.79814415 0.10783524 4.19840652 8.36449665 2.44722252 3.77318940 -------------------------------------------------------------------------------------------------------- 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 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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 2428 Maximum index for augmentation-charges 4335 (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 : 376 total energy-change (2. order) : 0.2836520E+03 (-0.1424523E+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 = -459.88573602 -Hartree energ DENC = -1265.68835400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.53101825 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01030328 eigenvalues EBANDS = -228.98063427 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 283.65197877 eV energy without entropy = 283.64167550 energy(sigma->0) = 283.64854435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2528701E+03 (-0.2447302E+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 = -459.88573602 -Hartree energ DENC = -1265.68835400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.53101825 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.01443071 eigenvalues EBANDS = -481.82595216 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 30.78192690 eV energy without entropy = 30.79635760 energy(sigma->0) = 30.78673713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 524 total energy-change (2. order) :-0.7453374E+02 (-0.6342407E+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 = -459.88573602 -Hartree energ DENC = -1265.68835400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.53101825 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.06395516 eigenvalues EBANDS = -556.43807742 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.75181249 eV energy without entropy = -43.81576765 energy(sigma->0) = -43.77313087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.1349355E+02 (-0.1001262E+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 = -459.88573602 -Hartree energ DENC = -1265.68835400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.53101825 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.17588722 eigenvalues EBANDS = -569.69178079 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -57.24535824 eV energy without entropy = -57.06947102 energy(sigma->0) = -57.18672917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.1660510E+01 (-0.1567436E+01) number of electron 63.9999967 magnetization augmentation part 0.7924788 magnetization Broyden mixing: rms(total) = 0.26174E+01 rms(broyden)= 0.26161E+01 rms(prec ) = 0.37260E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1265.68835400 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 51.53101825 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.15896798 eigenvalues EBANDS = -571.36921038 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90586859 eV energy without entropy = -58.74690061 energy(sigma->0) = -58.85287926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5764867E+02 (-0.6646730E+02) number of electron 64.0000021 magnetization augmentation part -2.1251869 magnetization Broyden mixing: rms(total) = 0.47653E+01 rms(broyden)= 0.47626E+01 rms(prec ) = 0.64707E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3409 0.3409 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1411.46901363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 59.68441210 PAW double counting = 1867.20234531 -1767.95301727 entropy T*S EENTRO = -0.01416819 eigenvalues EBANDS = -490.76534787 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -116.55453415 eV energy without entropy = -116.54036596 energy(sigma->0) = -116.54981142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.6247443E+02 (-0.6673282E+01) number of electron 63.9999987 magnetization augmentation part -1.0545076 magnetization Broyden mixing: rms(total) = 0.27880E+01 rms(broyden)= 0.27871E+01 rms(prec ) = 0.38100E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.2452 0.2452 0.2452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1311.46318321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 55.03710398 PAW double counting = 1725.80970764 -1625.84893796 entropy T*S EENTRO = 0.06032635 eigenvalues EBANDS = -524.43537649 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -54.08010429 eV energy without entropy = -54.14043064 energy(sigma->0) = -54.10021308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) : 0.7375269E+01 (-0.3230960E+01) number of electron 63.9999982 magnetization augmentation part -0.8626150 magnetization Broyden mixing: rms(total) = 0.24593E+01 rms(broyden)= 0.24590E+01 rms(prec ) = 0.33891E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3037 0.3640 0.2735 0.2735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1306.76571561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.75948041 PAW double counting = 1723.61953856 -1623.61938533 entropy T*S EENTRO = 0.05468525 eigenvalues EBANDS = -521.51369366 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -46.70483497 eV energy without entropy = -46.75952021 energy(sigma->0) = -46.72306338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3136179E+01 (-0.5881795E+00) number of electron 63.9999994 magnetization augmentation part -1.2261946 magnetization Broyden mixing: rms(total) = 0.22967E+01 rms(broyden)= 0.22964E+01 rms(prec ) = 0.31303E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3508 0.3877 0.3877 0.3140 0.3140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1309.26871448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.86442223 PAW double counting = 1701.90664204 -1601.94659552 entropy T*S EENTRO = -0.05432786 eigenvalues EBANDS = -515.83033729 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -43.56865548 eV energy without entropy = -43.51432762 energy(sigma->0) = -43.55054619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3642477E+01 (-0.1852461E+01) number of electron 63.9999988 magnetization augmentation part -0.6689375 magnetization Broyden mixing: rms(total) = 0.17231E+01 rms(broyden)= 0.17216E+01 rms(prec ) = 0.24351E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3199 0.4258 0.4258 0.3084 0.3084 0.1310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1298.63769565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 54.33763355 PAW double counting = 1658.73636719 -1558.66677242 entropy T*S EENTRO = -0.12894223 eigenvalues EBANDS = -522.32702429 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.92617843 eV energy without entropy = -39.79723620 energy(sigma->0) = -39.88319769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.5041861E+01 (-0.4183605E+01) number of electron 64.0000000 magnetization augmentation part -0.8903859 magnetization Broyden mixing: rms(total) = 0.32769E+01 rms(broyden)= 0.32750E+01 rms(prec ) = 0.44595E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3568 0.7009 0.3122 0.3122 0.3961 0.3135 0.1061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.67706142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.96978951 PAW double counting = 1623.61910991 -1523.49915504 entropy T*S EENTRO = -0.03213943 eigenvalues EBANDS = -533.10883880 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -44.96803985 eV energy without entropy = -44.93590043 energy(sigma->0) = -44.95732671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.2138998E+01 (-0.1715641E+01) number of electron 63.9999973 magnetization augmentation part 0.1835601 magnetization Broyden mixing: rms(total) = 0.21328E+01 rms(broyden)= 0.21313E+01 rms(prec ) = 0.29990E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3518 0.8777 0.3143 0.3143 0.3527 0.3527 0.1254 0.1254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1287.39605485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.45139567 PAW double counting = 1654.95184682 -1554.75563070 entropy T*S EENTRO = 0.08666818 eigenvalues EBANDS = -535.92752191 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -42.82904139 eV energy without entropy = -42.91570957 energy(sigma->0) = -42.85793078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.2003129E+01 (-0.5760386E+00) number of electron 64.0000002 magnetization augmentation part -1.1091439 magnetization Broyden mixing: rms(total) = 0.26473E+01 rms(broyden)= 0.26453E+01 rms(prec ) = 0.36204E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3543 1.0072 0.3166 0.3166 0.3852 0.3852 0.1724 0.1724 0.0785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1296.44892401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.81393680 PAW double counting = 1682.10800626 -1582.00970777 entropy T*S EENTRO = 0.00699735 eigenvalues EBANDS = -525.05647651 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.82591247 eV energy without entropy = -40.83290982 energy(sigma->0) = -40.82824492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) : 0.5631169E+00 (-0.2461374E+00) number of electron 63.9999995 magnetization augmentation part -1.1076833 magnetization Broyden mixing: rms(total) = 0.23846E+01 rms(broyden)= 0.23844E+01 rms(prec ) = 0.33433E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3415 1.0360 0.3154 0.3154 0.3926 0.3926 0.2189 0.2189 0.0920 0.0920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1297.57305208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.83549428 PAW double counting = 1691.77481190 -1591.66266791 entropy T*S EENTRO = -0.03973386 eigenvalues EBANDS = -523.35790329 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.26279555 eV energy without entropy = -40.22306169 energy(sigma->0) = -40.24955093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.5581677E-01 (-0.5557087E+00) number of electron 64.0000003 magnetization augmentation part -0.8372450 magnetization Broyden mixing: rms(total) = 0.28982E+01 rms(broyden)= 0.28970E+01 rms(prec ) = 0.39421E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3738 1.2501 0.6107 0.3360 0.3360 0.3442 0.3442 0.1755 0.1755 0.0861 0.0797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1295.35655187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.60870373 PAW double counting = 1685.05206917 -1584.91222131 entropy T*S EENTRO = 0.00830683 eigenvalues EBANDS = -525.47917427 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.31861231 eV energy without entropy = -40.32691914 energy(sigma->0) = -40.32138126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 522 total energy-change (2. order) : 0.1027555E+01 (-0.4453631E+00) number of electron 63.9999979 magnetization augmentation part -0.3646216 magnetization Broyden mixing: rms(total) = 0.13155E+01 rms(broyden)= 0.13105E+01 rms(prec ) = 0.18235E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3829 1.3310 0.7944 0.3322 0.3322 0.3692 0.3692 0.1900 0.1900 0.1362 0.0972 0.0699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1293.89538685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.40830242 PAW double counting = 1699.54583185 -1599.35047592 entropy T*S EENTRO = -0.16130729 eigenvalues EBANDS = -525.59827688 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.29105726 eV energy without entropy = -39.12974997 energy(sigma->0) = -39.23728816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4892141E+00 (-0.2811819E+00) number of electron 63.9999976 magnetization augmentation part -0.3101571 magnetization Broyden mixing: rms(total) = 0.11166E+01 rms(broyden)= 0.11159E+01 rms(prec ) = 0.15408E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3924 1.5162 0.8698 0.3297 0.3297 0.3755 0.3755 0.2491 0.1801 0.1801 0.1357 0.0957 0.0718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.07223211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.18079782 PAW double counting = 1709.34456731 -1609.13240981 entropy T*S EENTRO = -0.13245166 eigenvalues EBANDS = -527.72879831 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.78027135 eV energy without entropy = -39.64781969 energy(sigma->0) = -39.73612079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5885055E+00 (-0.1476887E+00) number of electron 63.9999982 magnetization augmentation part -0.6084470 magnetization Broyden mixing: rms(total) = 0.17688E+01 rms(broyden)= 0.17682E+01 rms(prec ) = 0.24165E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.3974 1.6785 0.7842 0.3329 0.3329 0.3751 0.3751 0.3823 0.2102 0.2102 0.2107 0.1018 0.1018 0.0710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.50148217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.10680202 PAW double counting = 1718.50041558 -1618.29398878 entropy T*S EENTRO = -0.02698110 eigenvalues EBANDS = -527.91379783 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -40.36877687 eV energy without entropy = -40.34179577 energy(sigma->0) = -40.35978317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) : 0.4876573E+00 (-0.9228021E-01) number of electron 63.9999974 magnetization augmentation part -0.3768316 magnetization Broyden mixing: rms(total) = 0.11855E+01 rms(broyden)= 0.11849E+01 rms(prec ) = 0.16133E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4103 1.8464 0.8899 0.3349 0.3349 0.3909 0.3909 0.3718 0.3718 0.1877 0.1877 0.1626 0.1033 0.0999 0.0713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1291.74909907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.09335483 PAW double counting = 1712.08143580 -1611.87780153 entropy T*S EENTRO = -0.15658845 eigenvalues EBANDS = -528.03267658 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.88111958 eV energy without entropy = -39.72453113 energy(sigma->0) = -39.82892343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) : 0.2853532E-01 (-0.1438928E+00) number of electron 63.9999975 magnetization augmentation part -0.1753539 magnetization Broyden mixing: rms(total) = 0.13794E+01 rms(broyden)= 0.13786E+01 rms(prec ) = 0.19053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4329 1.8510 1.1971 0.5108 0.5108 0.3348 0.3348 0.3897 0.3897 0.2031 0.2031 0.1558 0.1420 0.0997 0.0997 0.0712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1290.64601818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.97272321 PAW double counting = 1704.73390260 -1604.52522875 entropy T*S EENTRO = -0.14787429 eigenvalues EBANDS = -529.00034426 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.85258427 eV energy without entropy = -39.70470998 energy(sigma->0) = -39.80329284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) : 0.3059221E+00 (-0.2685219E-01) number of electron 63.9999977 magnetization augmentation part -0.2875608 magnetization Broyden mixing: rms(total) = 0.12352E+01 rms(broyden)= 0.12352E+01 rms(prec ) = 0.17078E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4214 1.9620 1.0148 0.5687 0.5687 0.3347 0.3347 0.3763 0.3763 0.2176 0.2176 0.1813 0.1813 0.1361 0.1009 0.1009 0.0713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.04846795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.99601470 PAW double counting = 1705.15434174 -1604.98480965 entropy T*S EENTRO = -0.12808228 eigenvalues EBANDS = -527.29591417 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.54666220 eV energy without entropy = -39.41857992 energy(sigma->0) = -39.50396811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 539 total energy-change (2. order) : 0.2191087E+00 (-0.9797018E-02) number of electron 63.9999978 magnetization augmentation part -0.3710219 magnetization Broyden mixing: rms(total) = 0.10360E+01 rms(broyden)= 0.10359E+01 rms(prec ) = 0.14191E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4410 2.0223 1.2156 0.6547 0.6547 0.3343 0.3343 0.4090 0.3593 0.3593 0.2224 0.2224 0.1580 0.1580 0.0713 0.1001 0.1001 0.1207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.94141871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.03251052 PAW double counting = 1705.77628668 -1605.61794143 entropy T*S EENTRO = -0.19551309 eigenvalues EBANDS = -526.14173284 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.32755346 eV energy without entropy = -39.13204037 energy(sigma->0) = -39.26238243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) : 0.9291078E-01 (-0.5724509E-01) number of electron 63.9999979 magnetization augmentation part -0.2366331 magnetization Broyden mixing: rms(total) = 0.10152E+01 rms(broyden)= 0.10141E+01 rms(prec ) = 0.14114E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4180 2.0311 1.1538 0.6194 0.6194 0.3343 0.3343 0.4764 0.3648 0.3648 0.2199 0.2199 0.1594 0.1594 0.1304 0.1006 0.1006 0.0713 0.0637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.53442767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.98190657 PAW double counting = 1698.75740590 -1598.60326553 entropy T*S EENTRO = -0.17066790 eigenvalues EBANDS = -526.42584946 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.23464268 eV energy without entropy = -39.06397478 energy(sigma->0) = -39.17775338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 541 total energy-change (2. order) : 0.1534731E+00 (-0.5576266E-01) number of electron 63.9999977 magnetization augmentation part -0.3882328 magnetization Broyden mixing: rms(total) = 0.71382E+00 rms(broyden)= 0.71323E+00 rms(prec ) = 0.97921E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4161 2.0361 1.2014 0.5650 0.5650 0.5979 0.3342 0.3342 0.3653 0.3653 0.2581 0.2074 0.2074 0.1993 0.1470 0.1470 0.0713 0.0984 0.0984 0.1065 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1293.35562298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.02756863 PAW double counting = 1704.28901212 -1604.13984972 entropy T*S EENTRO = -0.21973306 eigenvalues EBANDS = -525.44280000 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08116959 eV energy without entropy = -38.86143653 energy(sigma->0) = -39.00792524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.3544666E-01 (-0.3797804E-02) number of electron 63.9999979 magnetization augmentation part -0.4718704 magnetization Broyden mixing: rms(total) = 0.80402E+00 rms(broyden)= 0.80386E+00 rms(prec ) = 0.11020E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4442 2.0279 1.3564 0.7359 0.7359 0.5494 0.5494 0.3344 0.3344 0.3701 0.3701 0.2791 0.2143 0.2143 0.1681 0.1377 0.1377 0.0713 0.1007 0.1007 0.0957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1293.71469786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 53.00717729 PAW double counting = 1705.89697097 -1605.74883660 entropy T*S EENTRO = -0.22360313 eigenvalues EBANDS = -525.09388233 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.11661625 eV energy without entropy = -38.89301312 energy(sigma->0) = -39.04208187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) : 0.3927854E-01 (-0.1845817E-01) number of electron 63.9999981 magnetization augmentation part -0.3780322 magnetization Broyden mixing: rms(total) = 0.50682E+00 rms(broyden)= 0.50621E+00 rms(prec ) = 0.70624E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4660 2.1707 1.4104 0.9073 0.9073 0.5107 0.5107 0.5044 0.3344 0.3344 0.3648 0.3648 0.2146 0.2146 0.2045 0.1843 0.1392 0.1392 0.0713 0.1013 0.0989 0.0989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.94103201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.92589092 PAW double counting = 1702.06470412 -1601.90908378 entropy T*S EENTRO = -0.25623300 eigenvalues EBANDS = -525.72183937 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07733771 eV energy without entropy = -38.82110470 energy(sigma->0) = -38.99192671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.8884763E-01 (-0.6338105E-01) number of electron 63.9999991 magnetization augmentation part -0.5664146 magnetization Broyden mixing: rms(total) = 0.10900E+01 rms(broyden)= 0.10890E+01 rms(prec ) = 0.14800E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4489 2.1480 1.5622 0.8791 0.8791 0.5483 0.3344 0.3344 0.4197 0.4197 0.3551 0.3551 0.2123 0.2123 0.2086 0.2086 0.1481 0.1481 0.1340 0.0713 0.1003 0.1003 0.0972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.89320215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.88401999 PAW double counting = 1699.98827025 -1599.82490399 entropy T*S EENTRO = -0.28653672 eigenvalues EBANDS = -525.79408813 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.16618534 eV energy without entropy = -38.87964862 energy(sigma->0) = -39.07067310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 427 total energy-change (2. order) : 0.1040132E+00 (-0.5191340E-02) number of electron 63.9999990 magnetization augmentation part -0.5931720 magnetization Broyden mixing: rms(total) = 0.82295E+00 rms(broyden)= 0.82293E+00 rms(prec ) = 0.11136E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4302 2.1343 1.5859 0.8750 0.8750 0.5441 0.3344 0.3344 0.3897 0.3897 0.3245 0.3245 0.2104 0.2104 0.2288 0.2288 0.1541 0.1541 0.0713 0.1111 0.1111 0.0985 0.0985 0.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1293.09137500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.90912809 PAW double counting = 1701.09510380 -1600.93310334 entropy T*S EENTRO = -0.31144274 eigenvalues EBANDS = -525.49073839 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06217218 eV energy without entropy = -38.75072944 energy(sigma->0) = -38.95835793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) : 0.4308850E-01 (-0.8439733E-02) number of electron 63.9999985 magnetization augmentation part -0.4934460 magnetization Broyden mixing: rms(total) = 0.31237E+00 rms(broyden)= 0.31157E+00 rms(prec ) = 0.43147E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4445 2.1417 1.5815 0.9142 0.9142 0.6476 0.3343 0.3343 0.3471 0.3471 0.3822 0.3822 0.3527 0.3527 0.2446 0.2143 0.2143 0.1773 0.1397 0.1397 0.1356 0.0713 0.0996 0.0996 0.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.92036736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.89218427 PAW double counting = 1701.71462745 -1601.54997622 entropy T*S EENTRO = -0.30469659 eigenvalues EBANDS = -525.61111065 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.01908368 eV energy without entropy = -38.71438710 energy(sigma->0) = -38.91751815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1942202E-01 (-0.3282399E-02) number of electron 63.9999984 magnetization augmentation part -0.5273982 magnetization Broyden mixing: rms(total) = 0.17453E+00 rms(broyden)= 0.17383E+00 rms(prec ) = 0.24362E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4974 2.1544 2.1544 0.9544 0.8838 0.8838 0.5180 0.5180 0.3344 0.3344 0.4800 0.4800 0.3747 0.3747 0.3766 0.2148 0.2148 0.2262 0.1771 0.1382 0.1382 0.0713 0.1340 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.92474569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.85008928 PAW double counting = 1702.78277558 -1602.60838010 entropy T*S EENTRO = -0.30700238 eigenvalues EBANDS = -525.59149780 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.03850570 eV energy without entropy = -38.73150333 energy(sigma->0) = -38.93617158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.4325027E-01 (-0.1811002E-01) number of electron 63.9999991 magnetization augmentation part -0.6918307 magnetization Broyden mixing: rms(total) = 0.57902E+00 rms(broyden)= 0.57867E+00 rms(prec ) = 0.78336E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4954 2.1150 2.1150 0.9208 0.9208 0.7830 0.7830 0.5451 0.5451 0.3344 0.3344 0.3798 0.3798 0.3928 0.3574 0.3574 0.2148 0.2148 0.2294 0.1768 0.1383 0.1383 0.0713 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1293.06723574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.80588435 PAW double counting = 1702.12879015 -1601.95212121 entropy T*S EENTRO = -0.34488167 eigenvalues EBANDS = -525.41244727 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.08175598 eV energy without entropy = -38.73687431 energy(sigma->0) = -38.96679542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) : 0.2602157E-01 (-0.1153215E-01) number of electron 63.9999984 magnetization augmentation part -0.5398812 magnetization Broyden mixing: rms(total) = 0.25309E+00 rms(broyden)= 0.25223E+00 rms(prec ) = 0.35482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5078 2.2853 2.2853 0.9857 0.9857 0.7419 0.5767 0.5767 0.3344 0.3344 0.5225 0.4291 0.4291 0.3778 0.3778 0.4453 0.4035 0.2148 0.2148 0.2317 0.1768 0.1382 0.1382 0.0713 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.60324656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.78560254 PAW double counting = 1702.10362242 -1601.92200112 entropy T*S EENTRO = -0.30457774 eigenvalues EBANDS = -525.87538935 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.05573441 eV energy without entropy = -38.75115667 energy(sigma->0) = -38.95420849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 534 total energy-change (2. order) :-0.1772502E-01 (-0.1430667E-01) number of electron 63.9999989 magnetization augmentation part -0.6303788 magnetization Broyden mixing: rms(total) = 0.44746E+00 rms(broyden)= 0.44708E+00 rms(prec ) = 0.60888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5366 2.7511 2.0484 1.2445 0.9967 0.9967 0.7125 0.7125 0.5370 0.5370 0.3344 0.3344 0.4201 0.4201 0.3785 0.3785 0.2992 0.2992 0.2148 0.2148 0.2358 0.1766 0.1382 0.1382 0.0713 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.73062672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77284331 PAW double counting = 1701.00307704 -1600.82346430 entropy T*S EENTRO = -0.33798183 eigenvalues EBANDS = -525.71756236 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.07345943 eV energy without entropy = -38.73547761 energy(sigma->0) = -38.96079882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) : 0.6767199E-02 (-0.1600063E-01) number of electron 63.9999984 magnetization augmentation part -0.5810426 magnetization Broyden mixing: rms(total) = 0.29942E+00 rms(broyden)= 0.29862E+00 rms(prec ) = 0.40999E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5484 2.8478 2.1323 1.2340 1.0561 1.0561 0.9164 0.5390 0.5390 0.5963 0.3344 0.3344 0.4396 0.4396 0.3766 0.3766 0.4158 0.3252 0.3252 0.2148 0.2148 0.2324 0.1767 0.0713 0.1382 0.1382 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.73584724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.77237957 PAW double counting = 1702.93527755 -1602.75215563 entropy T*S EENTRO = -0.30065838 eigenvalues EBANDS = -525.74594350 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06669223 eV energy without entropy = -38.76603385 energy(sigma->0) = -38.96647277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) : 0.5966117E-02 (-0.1662585E-02) number of electron 63.9999983 magnetization augmentation part -0.5298916 magnetization Broyden mixing: rms(total) = 0.14297E+00 rms(broyden)= 0.14283E+00 rms(prec ) = 0.19478E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5836 3.2141 2.3666 1.3259 1.3259 1.0242 1.0242 0.5384 0.5384 0.6098 0.5541 0.5541 0.3344 0.3344 0.3758 0.3758 0.3783 0.3783 0.3494 0.2850 0.2148 0.2148 0.2337 0.1767 0.0713 0.1382 0.1382 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.55268622 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.76317292 PAW double counting = 1701.96549504 -1601.78469672 entropy T*S EENTRO = -0.30392038 eigenvalues EBANDS = -525.90834616 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06072612 eV energy without entropy = -38.75680574 energy(sigma->0) = -38.95941932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.2832425E-02 (-0.2488590E-02) number of electron 63.9999986 magnetization augmentation part -0.5749631 magnetization Broyden mixing: rms(total) = 0.10832E+00 rms(broyden)= 0.10801E+00 rms(prec ) = 0.14691E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5980 3.7088 2.2623 1.4923 1.1336 1.1336 0.7758 0.6405 0.6405 0.5391 0.5391 0.6206 0.6206 0.3344 0.3344 0.3759 0.3759 0.3825 0.3825 0.3133 0.3133 0.2148 0.2148 0.2334 0.1767 0.0713 0.1382 0.1382 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.64305213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.76150814 PAW double counting = 1701.73812030 -1601.55957130 entropy T*S EENTRO = -0.32557360 eigenvalues EBANDS = -525.79524536 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06355854 eV energy without entropy = -38.73798494 energy(sigma->0) = -38.95503401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1801591E-02 (-0.1671329E-02) number of electron 63.9999984 magnetization augmentation part -0.5478201 magnetization Broyden mixing: rms(total) = 0.10118E+00 rms(broyden)= 0.10101E+00 rms(prec ) = 0.13735E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6157 3.8917 2.2297 1.4677 1.2020 1.2020 0.9424 0.9424 0.7194 0.5382 0.5382 0.5710 0.5710 0.3344 0.3344 0.4581 0.3760 0.3760 0.3821 0.3821 0.3111 0.3111 0.2148 0.2148 0.2334 0.1767 0.0713 0.1382 0.1382 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.59058718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75815223 PAW double counting = 1702.43261772 -1602.25315142 entropy T*S EENTRO = -0.31211620 eigenvalues EBANDS = -525.86053068 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06536013 eV energy without entropy = -38.75324393 energy(sigma->0) = -38.96132140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 452 total energy-change (2. order) : 0.8017575E-03 (-0.1233170E-03) number of electron 63.9999984 magnetization augmentation part -0.5526520 magnetization Broyden mixing: rms(total) = 0.63621E-01 rms(broyden)= 0.63610E-01 rms(prec ) = 0.85845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6395 3.9362 2.2118 1.4971 1.4971 1.4712 1.0223 1.0223 0.5389 0.5389 0.6805 0.6805 0.5878 0.5878 0.3344 0.3344 0.3759 0.3759 0.4065 0.3808 0.3808 0.3111 0.3111 0.2148 0.2148 0.2334 0.1767 0.0713 0.1382 0.1382 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.60757033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75854725 PAW double counting = 1702.70772414 -1602.52899912 entropy T*S EENTRO = -0.31572926 eigenvalues EBANDS = -525.83878646 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06455837 eV energy without entropy = -38.74882911 energy(sigma->0) = -38.95931529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 473 total energy-change (2. order) :-0.3401302E-03 (-0.6721097E-04) number of electron 63.9999984 magnetization augmentation part -0.5396007 magnetization Broyden mixing: rms(total) = 0.65734E-01 rms(broyden)= 0.65715E-01 rms(prec ) = 0.89353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6647 4.1853 2.4894 1.7349 1.7349 1.3281 1.0408 1.0408 0.5389 0.5389 0.6983 0.6983 0.5943 0.5943 0.3344 0.3344 0.5427 0.3759 0.3759 0.4171 0.3808 0.3808 0.3096 0.3096 0.2148 0.2148 0.2334 0.1767 0.0713 0.1382 0.1382 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.55432827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75660553 PAW double counting = 1702.79185538 -1602.61279383 entropy T*S EENTRO = -0.31422317 eigenvalues EBANDS = -525.89226955 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06489850 eV energy without entropy = -38.75067534 energy(sigma->0) = -38.96015745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.1214452E-03 (-0.3842541E-03) number of electron 63.9999985 magnetization augmentation part -0.5643738 magnetization Broyden mixing: rms(total) = 0.30757E-01 rms(broyden)= 0.30631E-01 rms(prec ) = 0.42926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6763 4.4137 2.6192 1.7748 1.7748 1.1177 1.1177 1.0530 1.0530 0.5389 0.5389 0.3344 0.3344 0.5663 0.5663 0.5950 0.5950 0.4980 0.3759 0.3759 0.4242 0.3821 0.3821 0.3089 0.3089 0.2148 0.2148 0.2334 0.1767 0.0713 0.1382 0.1382 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.64693912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.76133033 PAW double counting = 1703.04734263 -1602.86972447 entropy T*S EENTRO = -0.32102349 eigenvalues EBANDS = -525.79626124 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06501995 eV energy without entropy = -38.74399646 energy(sigma->0) = -38.95801212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 391 total energy-change (2. order) :-0.3765550E-03 (-0.8477074E-04) number of electron 63.9999985 magnetization augmentation part -0.5558452 magnetization Broyden mixing: rms(total) = 0.35506E-01 rms(broyden)= 0.35449E-01 rms(prec ) = 0.48362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6966 4.7133 2.7768 1.7587 1.5634 1.5634 1.0240 1.0240 0.9686 0.9686 0.5389 0.5389 0.5861 0.5861 0.6294 0.6294 0.3344 0.3344 0.3759 0.3759 0.3805 0.3805 0.4114 0.3782 0.3090 0.3090 0.2148 0.2148 0.2334 0.1767 0.0713 0.1382 0.1382 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.60135862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75920111 PAW double counting = 1702.92802606 -1602.74984172 entropy T*S EENTRO = -0.32128323 eigenvalues EBANDS = -525.84039551 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06539650 eV energy without entropy = -38.74411328 energy(sigma->0) = -38.95830210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 372 total energy-change (2. order) : 0.1391667E-03 (-0.3056559E-04) number of electron 63.9999985 magnetization augmentation part -0.5547762 magnetization Broyden mixing: rms(total) = 0.76761E-02 rms(broyden)= 0.76382E-02 rms(prec ) = 0.10566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7122 4.8663 2.8464 1.9979 1.6870 1.6870 1.1199 1.0423 1.0423 0.7652 0.7652 0.5389 0.5389 0.6746 0.5833 0.5833 0.3344 0.3344 0.3759 0.3759 0.4454 0.3803 0.3803 0.3726 0.3726 0.3096 0.3096 0.2148 0.2148 0.2334 0.1767 0.0713 0.1382 0.1382 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.60492022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75919355 PAW double counting = 1703.01172064 -1602.83319177 entropy T*S EENTRO = -0.31970589 eigenvalues EBANDS = -525.83860906 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06525734 eV energy without entropy = -38.74555145 energy(sigma->0) = -38.95868871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 216 total energy-change (2. order) :-0.9299239E-04 (-0.5331779E-05) number of electron 63.9999985 magnetization augmentation part -0.5581704 magnetization Broyden mixing: rms(total) = 0.75684E-02 rms(broyden)= 0.75610E-02 rms(prec ) = 0.10213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7348 5.0718 3.0576 1.9171 1.6960 1.6960 1.5531 1.0330 1.0330 0.8575 0.8575 0.5389 0.5389 0.5863 0.5863 0.6332 0.6332 0.3344 0.3344 0.3759 0.3759 0.3805 0.3805 0.4280 0.3915 0.3915 0.3093 0.3093 0.2148 0.2148 0.2334 0.1767 0.0713 0.1382 0.1382 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.61509995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75925079 PAW double counting = 1702.99816772 -1602.81951474 entropy T*S EENTRO = -0.32044830 eigenvalues EBANDS = -525.82796126 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06535033 eV energy without entropy = -38.74490203 energy(sigma->0) = -38.95853423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 44) --------------------------------------- eigenvalue-minimisations : 230 total energy-change (2. order) :-0.2693553E-04 (-0.2452892E-05) number of electron 63.9999985 magnetization augmentation part -0.5559192 magnetization Broyden mixing: rms(total) = 0.53399E-02 rms(broyden)= 0.53380E-02 rms(prec ) = 0.73824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7457 5.2403 3.1126 1.9828 1.7506 1.7506 1.2428 1.2428 1.0304 1.0304 0.7864 0.7864 0.5389 0.5389 0.6886 0.5851 0.5851 0.3344 0.3344 0.5365 0.3759 0.3759 0.4662 0.3802 0.3802 0.3834 0.3834 0.3094 0.3094 0.2148 0.2148 0.2334 0.1767 0.0713 0.1382 0.1382 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.60716986 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75879724 PAW double counting = 1702.95281839 -1602.77393841 entropy T*S EENTRO = -0.31994017 eigenvalues EBANDS = -525.83619988 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06537727 eV energy without entropy = -38.74543710 energy(sigma->0) = -38.95873054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 45) --------------------------------------- eigenvalue-minimisations : 230 total energy-change (2. order) :-0.1402241E-04 (-0.8330309E-06) number of electron 63.9999985 magnetization augmentation part -0.5554240 magnetization Broyden mixing: rms(total) = 0.56038E-02 rms(broyden)= 0.56014E-02 rms(prec ) = 0.78911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7725 5.4916 3.2527 2.1045 2.1045 1.6973 1.6973 1.0342 1.0342 0.9441 0.8994 0.8994 0.5389 0.5389 0.6811 0.6811 0.5851 0.5851 0.3344 0.3344 0.5104 0.3759 0.3759 0.4346 0.3802 0.3802 0.3833 0.3833 0.3094 0.3094 0.2148 0.2148 0.2334 0.1767 0.0713 0.1382 0.1382 0.1342 0.0994 0.0994 0.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.60675106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75869282 PAW double counting = 1702.90410961 -1602.72513328 entropy T*S EENTRO = -0.31980454 eigenvalues EBANDS = -525.83676025 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06539129 eV energy without entropy = -38.74558675 energy(sigma->0) = -38.95878977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 46) --------------------------------------- eigenvalue-minimisations : 216 total energy-change (2. order) :-0.5251099E-05 (-0.2766667E-05) number of electron 63.9999985 magnetization augmentation part -0.5554240 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = -459.88573602 -Hartree energ DENC = -1292.61565140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 52.75903644 PAW double counting = 1702.90562213 -1602.72672023 entropy T*S EENTRO = -0.31976126 eigenvalues EBANDS = -525.82817763 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -39.06539654 eV energy without entropy = -38.74563528 energy(sigma->0) = -38.95880945 -------------------------------------------------------------------------------------------------------- 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 -73.8420 2 -74.0339 3 -74.1470 4 -96.2395 5 -95.8698 6 -96.0841 7 -95.5654 8 -94.7916 9 -95.7199 10 -79.0145 11 -39.9206 12 -40.6881 13 -39.8699 14 -40.7839 15 -40.0312 16 -40.3384 17 -40.3537 18 -40.8610 19 -40.3685 20 -42.9077 21 -40.7874 22 -40.9402 23 -40.9355 24 -40.3244 25 -41.0061 26 -40.7600 27 -41.0376 28 -40.6109 29 -41.0152 E-fermi : -4.8680 XC(G=0): -3.1471 alpha+bet : -1.0645 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -19.7549 2.00000 2 -16.5830 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2.00000 6 -11.7496 2.00000 7 -11.6462 2.00000 8 -11.5818 2.00000 9 -11.5589 2.00000 10 -10.9991 2.00000 11 -7.2804 2.00000 12 -7.1807 2.00000 13 -6.5773 2.00000 14 -6.5440 2.00000 15 -6.4280 2.00000 16 -6.3451 2.00000 17 -5.9808 2.00000 18 -5.6936 2.00000 19 -5.5746 2.00001 20 -5.4030 2.00102 21 -5.3272 2.00548 22 -5.2068 2.03763 23 -5.1332 2.06818 24 -5.1040 2.07026 25 -5.0692 2.05147 26 -5.0247 1.97150 27 -4.9811 1.80775 28 -4.9477 1.61877 29 -4.9386 1.55841 30 -4.9303 1.50025 31 -4.9053 1.30942 32 -4.8791 1.09405 33 -4.8525 0.86948 34 -4.8365 0.73711 35 -4.8280 0.66919 36 -4.7879 0.37858 37 -4.7674 0.25669 38 -4.7538 0.18671 39 -4.6501 -0.06418 40 -4.6190 -0.07080 41 -4.5508 -0.04744 42 -4.4358 -0.00919 43 -4.3326 -0.00101 44 -4.2505 -0.00011 45 -4.1824 -0.00001 46 -4.0702 -0.00000 47 -3.9579 -0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -19.7546 2.00000 2 -16.5830 2.00000 3 -16.3709 2.00000 4 -16.3489 2.00000 5 -12.9969 2.00000 6 -11.7496 2.00000 7 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pseudopotential strength for first ion, spin component: 1 13.920 16.716 -0.000 0.001 0.000 0.001 -0.002 0.000 16.716 20.075 -0.000 0.001 0.000 0.001 -0.002 0.000 -0.000 -0.000 -7.355 0.002 0.001 -10.202 0.003 0.001 0.001 0.001 0.002 -7.356 0.005 0.003 -10.203 0.007 0.000 0.000 0.001 0.005 -7.338 0.001 0.007 -10.176 0.001 0.001 -10.202 0.003 0.001 -13.503 0.004 0.002 -0.002 -0.002 0.003 -10.203 0.007 0.004 -13.505 0.011 0.000 0.000 0.001 0.007 -10.176 0.002 0.011 -13.463 total augmentation occupancy for first ion, spin component: 1 2.803 -0.460 -0.072 0.241 -0.002 0.012 -0.032 -0.001 -0.460 0.186 0.092 -0.319 0.005 -0.012 0.032 -0.001 -0.072 0.092 1.096 -0.043 0.060 -0.048 0.028 -0.023 0.241 -0.319 -0.043 1.177 0.022 0.028 -0.091 0.010 -0.002 0.005 0.060 0.022 1.284 -0.023 0.010 -0.060 0.012 -0.012 -0.048 0.028 -0.023 0.003 -0.003 0.002 -0.032 0.032 0.028 -0.091 0.010 -0.003 0.009 -0.001 -0.001 -0.001 -0.023 0.010 -0.060 0.002 -0.001 0.004 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald -232.01460 93.34341 -321.21663 5.25330 -55.26178 7.38483 Hartree 359.84135 656.11403 276.43837 -4.05047 -55.30853 -2.97093 E(xc) -195.14937 -195.34904 -195.13591 -0.10084 -0.34666 -0.04242 Local -761.86414 -1377.99890 -585.33828 -6.86644 108.92078 -9.40795 n-local 165.69363 171.97317 164.22755 3.17693 4.66083 1.45314 augment -33.36396 -34.12495 -32.88242 -0.63324 -0.50430 -0.16310 Kinetic 664.98813 655.58542 661.34755 7.59432 4.63057 4.58601 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -26.3996782 -24.9875722 -27.0904805 4.3735597 6.7909087 0.8395849 in kB -19.5819287 -18.5345008 -20.0943305 3.2440825 5.0371481 0.6227611 external PRESSURE = -19.4035866 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.150E+02 0.288E+01 0.193E+02 -.144E+02 -.393E+00 -.281E+02 -.469E-01 -.373E+01 0.136E+02 -.243E-03 -.194E-02 0.335E-02 0.174E+02 0.206E+02 -.233E+02 -.155E+02 -.232E+02 0.257E+02 -.297E+01 0.404E+01 -.355E+01 -.312E-02 0.174E-02 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-.659E-01 0.232E+00 -.134E-02 -.487E-03 0.830E-03 -.202E+01 -.177E+02 -.122E+02 0.743E+01 0.281E+02 0.181E+02 -.186E+01 -.376E+01 -.238E+01 -.129E-02 -.143E-03 -.553E-03 -.737E+00 -.406E+01 0.167E+01 0.814E+00 0.354E+01 -.191E+01 0.818E-01 -.145E+00 0.292E-01 -.779E-02 0.344E-02 -.347E-03 0.348E+01 -.307E+01 0.121E+02 -.336E+01 0.251E+01 -.114E+02 0.660E-01 -.135E+00 0.305E+00 -.163E-02 0.665E-03 0.649E-04 0.124E+02 0.119E+02 -.209E+02 -.115E+02 -.106E+02 0.188E+02 0.462E+00 0.568E+00 -.677E+00 -.111E-02 -.183E-02 0.128E-02 0.735E+01 -.305E+01 -.694E+01 -.705E+01 0.305E+01 0.690E+01 0.500E-01 -.794E-01 -.999E-02 -.876E-03 0.632E-03 -.356E-03 0.151E+02 -.322E+01 0.822E+01 -.143E+02 0.244E+01 -.672E+01 0.167E+00 -.135E+00 0.270E+00 0.684E-03 -.190E-02 0.139E-02 -.410E+01 -.215E+01 -.915E+00 0.372E+01 0.410E+00 0.990E+00 -.119E+00 -.306E+00 0.215E-01 0.311E-03 -.599E-03 -.139E-02 -.310E+01 0.433E+01 -.257E+01 0.323E+01 -.277E+01 0.259E+01 0.580E-01 0.359E+00 0.147E-01 0.962E-03 -.193E-02 -.284E-02 0.403E+01 0.372E+01 0.914E+01 -.437E+01 -.286E+01 -.886E+01 -.326E-01 0.128E+00 0.868E-01 -.826E-03 0.287E-03 -.115E-03 -.264E+01 0.534E+01 0.773E+01 0.250E+01 -.465E+01 -.724E+01 -.280E-01 0.543E-01 0.445E-01 -.306E-02 0.619E-02 0.390E-02 ----------------------------------------------------------------------------------------------- 0.292E+01 0.947E+01 0.139E+02 0.240E-13 0.533E-14 -.302E-13 -.293E+01 -.948E+01 -.139E+02 0.568E-02 0.133E-01 0.951E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.15308 11.77476 7.69964 0.530935 -1.251982 4.741840 14.41496 7.86718 9.37347 -1.065498 1.496421 -1.109391 7.15462 4.95270 5.22161 0.596367 -0.721122 -0.359474 1.27391 3.77839 9.26772 -0.598614 -0.338964 -1.207685 3.78438 0.73385 5.89774 1.382804 0.941127 -1.007861 6.51275 1.44712 10.03866 -0.785675 -0.378456 -0.342144 2.87487 0.12396 9.79942 -1.250170 0.125772 -2.134098 11.94968 1.39939 7.02408 -3.755999 -6.223780 -4.750899 0.42151 9.12177 3.96804 1.876341 -1.992137 -0.830552 2.13047 5.36030 4.67305 -0.240250 0.152338 0.050762 1.35580 7.50592 3.67456 -1.158027 1.759885 0.499951 7.60585 7.87233 2.10765 -0.053261 -0.039469 0.083151 5.13038 1.62021 4.78107 -1.623216 -1.123573 1.467128 12.63545 10.75412 9.75432 -0.105885 -0.835930 -0.684879 1.70589 9.66655 0.70418 -0.158889 0.053582 0.400718 4.11361 8.93231 4.06414 -0.388958 0.209702 0.015239 4.47550 6.61609 8.84846 0.319448 0.086682 0.011866 10.09153 9.09676 9.99929 0.208037 0.372908 -0.110663 14.93278 3.81592 6.42998 0.642479 0.008880 0.979423 12.45080 2.37338 7.62064 3.536328 6.542812 3.504290 10.03806 3.77865 5.57300 0.150419 -0.658826 -0.211935 11.74632 2.19953 4.43686 0.193779 -0.698869 1.003113 0.45871 10.87729 9.02334 1.368118 1.886966 -2.768938 12.29076 4.22137 9.34694 0.347875 -0.073981 -0.046113 13.30091 9.36427 8.26348 0.879347 -0.918006 1.772107 7.44826 9.76517 8.87457 -0.490942 -2.042623 0.095204 6.86582 7.91476 8.83945 0.188291 1.918026 0.034584 12.79814 0.10784 4.19841 -0.373613 0.994992 0.372901 8.36450 2.44722 3.77319 -0.171570 0.747624 0.532357 ----------------------------------------------------------------------------------- total drift: 0.003944 0.005751 -0.008993 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -39.0653965397 eV energy without entropy= -38.7456352769 energy(sigma->0) = -38.95880945 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.123 1.595 0.001 2.719 2 1.137 1.566 0.000 2.704 3 1.141 1.556 0.000 2.697 4 0.959 0.423 0.001 1.383 5 0.947 0.446 0.010 1.404 6 0.948 0.469 0.000 1.417 7 0.938 0.446 0.004 1.388 8 0.923 0.659 0.059 1.640 9 0.938 0.463 0.009 1.410 10 1.324 2.526 0.000 3.850 11 0.112 0.000 0.000 0.112 12 0.097 0.000 0.000 0.097 13 0.116 0.000 0.000 0.116 14 0.094 0.000 0.000 0.094 15 0.100 0.000 0.000 0.100 16 0.098 0.000 0.000 0.098 17 0.098 0.000 0.000 0.098 18 0.094 0.000 0.000 0.094 19 0.096 0.000 0.000 0.096 20 0.189 0.001 0.000 0.190 21 0.093 0.000 0.000 0.093 22 0.092 0.000 0.000 0.092 23 0.094 0.000 0.000 0.094 24 0.100 0.000 0.000 0.100 25 0.088 0.000 0.000 0.088 26 0.094 0.000 0.000 0.094 27 0.088 0.000 0.000 0.088 28 0.097 0.000 0.000 0.097 29 0.093 0.000 0.000 0.093 -------------------------------------------------- tot 12.31 10.15 0.09 22.54 total amount of memory used by VASP MPI-rank0 411352. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3185. 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): 42.293 User time (sec): 40.386 System time (sec): 1.907 Elapsed time (sec): 42.404 Maximum memory used (kb): 1240684. Average memory used (kb): N/A Minor page faults: 236278 Major page faults: 0 Voluntary context switches: 535