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 2024.09.01 14:58:16 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 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 = 2 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- 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 = 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 Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.920 0.539 0.072- 19 2.32 3 2.42 14 2.42 2 0.852 0.306 0.389- 20 2.30 13 2.33 4 2.33 24 2.44 3 0.122 0.459 0.165- 8 2.34 17 2.37 7 2.40 1 2.42 4 0.138 0.313 0.317- 2 2.33 7 2.37 8 2.38 18 2.46 5 0.805 0.332 0.017- 14 2.37 7 2.38 23 2.38 10 2.40 6 0.935 0.457 0.510- 9 2.33 8 2.34 13 2.38 24 2.46 7 0.087 0.342 0.108- 21 2.36 4 2.37 5 2.38 3 2.40 8 0.159 0.430 0.372- 3 2.34 6 2.34 22 2.37 4 2.38 9 0.924 0.574 0.550- 6 2.33 27 2.34 11 2.41 10 0.767 0.255 0.848- 28 2.37 5 2.40 12 2.40 31 2.46 11 0.125 0.539 0.708- 25 2.30 16 2.31 9 2.41 12 0.003 0.223 0.714- 26 2.37 10 2.40 15 2.51 13 0.908 0.345 0.588- 31 2.29 2 2.33 15 2.37 6 2.38 14 0.853 0.443 0.940- 16 2.36 5 2.37 1 2.42 32 2.43 15 0.160 0.335 0.713- 16 2.34 29 2.35 13 2.37 26 2.44 12 2.51 16 0.105 0.437 0.816- 30 2.30 11 2.31 15 2.34 14 2.36 17 0.423 0.454 0.117- 30 2.30 19 2.31 3 2.37 23 2.45 18 0.336 0.238 0.433- 20 2.34 29 2.41 4 2.46 19 0.703 0.481 0.178- 17 2.31 1 2.32 24 2.36 20 0.568 0.289 0.328- 2 2.30 18 2.34 23 2.34 21 0.326 0.315 0.980- 26 2.35 7 2.36 23 2.37 30 2.38 22 0.440 0.436 0.464- 25 2.34 8 2.37 29 2.38 24 2.39 23 0.541 0.339 0.132- 20 2.34 21 2.37 5 2.38 17 2.45 24 0.713 0.417 0.363- 19 2.36 22 2.39 2 2.44 6 2.46 25 0.388 0.520 0.611- 33 1.73 11 2.30 22 2.34 26 0.268 0.236 0.824- 21 2.35 12 2.37 28 2.42 15 2.44 27 0.711 0.554 0.700- 34 1.61 33 2.19 9 2.34 32 2.46 28 0.540 0.217 0.716- 10 2.37 26 2.42 31 2.52 29 0.392 0.332 0.571- 15 2.35 22 2.38 31 2.41 18 2.41 30 0.372 0.429 0.913- 17 2.30 16 2.30 32 2.33 21 2.38 31 0.651 0.337 0.696- 13 2.29 32 2.36 29 2.41 10 2.46 28 2.52 32 0.617 0.445 0.789- 30 2.33 31 2.36 14 2.43 27 2.46 33 0.496 0.596 0.591- 35 1.00 25 1.73 27 2.19 34 0.671 0.609 0.807- 36 0.97 27 1.61 35 0.431 0.634 0.632- 33 1.00 36 0.740 0.605 0.882- 34 0.97 LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 2.5659458966 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 19.6631000000, 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The overall 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 : 1632.9616 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246 position of ions in fractional coordinates (direct lattice) 0.920414090 0.538949970 0.072367460 0.851749620 0.306382710 0.388855060 0.121722820 0.459212820 0.164548670 0.137888020 0.312817950 0.316965990 0.805398870 0.332335870 0.016867260 0.935276390 0.457274090 0.509831400 0.086511710 0.341783120 0.108198570 0.159490710 0.429890170 0.371648690 0.924189550 0.573583890 0.549758990 0.767113100 0.255302300 0.847522330 0.125498140 0.538602320 0.708193100 0.002982730 0.223027900 0.713571930 0.907759270 0.344897420 0.587954380 0.852827790 0.443469560 0.940044430 0.160381610 0.334988450 0.712818520 0.105252200 0.437439860 0.816105020 0.422725930 0.454080020 0.116834820 0.335747160 0.238264220 0.433212550 0.703098080 0.480891630 0.177924120 0.567833910 0.289454290 0.327882520 0.326307550 0.315200060 0.980304260 0.440013910 0.435661430 0.464072990 0.541092340 0.338533550 0.131931100 0.712715480 0.417354570 0.362785250 0.388145920 0.520076440 0.611265760 0.267649050 0.235601540 0.823941990 0.710985780 0.553781760 0.700203470 0.539646600 0.217271750 0.716347160 0.392335120 0.331776300 0.571108360 0.372199360 0.429172250 0.912617470 0.651445480 0.337020200 0.696264890 0.617462860 0.444848950 0.789204660 0.496194340 0.596372200 0.590740800 0.670872740 0.608622240 0.807117820 0.430512640 0.634243110 0.632112720 0.739622700 0.605361090 0.882245830 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 30 30 31 31 32 32 33 33 34 34 35 35 36 36 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.050856681 0.046137123 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 0.500000 0.000000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 108 number of dos NEDOS = 301 number of ions NIONS = 36 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 207360 max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445 dimension x,y,z NGX = 40 NGY = 96 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108 support grid NGXF= 80 NGYF= 192 NGZF= 108 ions per type = 32 2 2 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.134E-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 = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 142.0000 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 = 0.23E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 45.36 306.10 Fermi-wavevector in a.u.,A,eV,Ry = 0.725291 1.370601 7.157304 0.526047 Thomas-Fermi vector in A = 1.815976 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 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 37 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 : 1632.96 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.92041409 0.53894997 0.07236746 0.85174962 0.30638271 0.38885506 0.12172282 0.45921282 0.16454867 0.13788802 0.31281795 0.31696599 0.80539887 0.33233587 0.01686726 0.93527639 0.45727409 0.50983140 0.08651171 0.34178312 0.10819857 0.15949071 0.42989017 0.37164869 0.92418955 0.57358389 0.54975899 0.76711310 0.25530230 0.84752233 0.12549814 0.53860232 0.70819310 0.00298273 0.22302790 0.71357193 0.90775927 0.34489742 0.58795438 0.85282779 0.44346956 0.94004443 0.16038161 0.33498845 0.71281852 0.10525220 0.43743986 0.81610502 0.42272593 0.45408002 0.11683482 0.33574716 0.23826422 0.43321255 0.70309808 0.48089163 0.17792412 0.56783391 0.28945429 0.32788252 0.32630755 0.31520006 0.98030426 0.44001391 0.43566143 0.46407299 0.54109234 0.33853355 0.13193110 0.71271548 0.41735457 0.36278525 0.38814592 0.52007644 0.61126576 0.26764905 0.23560154 0.82394199 0.71098578 0.55378176 0.70020347 0.53964660 0.21727175 0.71634716 0.39233512 0.33177630 0.57110836 0.37219936 0.42917225 0.91261747 0.65144548 0.33702020 0.69626489 0.61746286 0.44484895 0.78920466 0.49619434 0.59637220 0.59074080 0.67087274 0.60862224 0.80711782 0.43051264 0.63424311 0.63211272 0.73962270 0.60536109 0.88224583 position of ions in cartesian coordinates (Angst): 7.05322521 10.59742716 0.78426498 6.52704251 6.02443387 4.21412339 0.93277414 9.02954760 1.78325672 1.05664969 6.15097063 3.43504284 6.17185208 6.53475345 0.18279488 7.16711650 8.99142616 5.52517544 0.66294788 6.72051567 1.17257603 1.22219326 8.45297340 4.02765348 7.08215694 11.27843739 5.95788111 5.87846440 5.02003466 9.18481985 0.96170480 10.59059128 7.67487275 0.02285696 4.38541990 7.73316453 6.95625006 6.78175246 6.37181448 6.53530464 8.71998631 10.18750590 1.22902032 6.58691139 7.72499963 0.80655813 8.60142371 8.84434229 3.23939107 8.92862084 1.26616932 2.57286406 4.68501318 4.69483704 5.38791090 9.45582021 1.92820995 4.35136804 5.69156865 3.55334812 2.50052739 6.19781030 10.62381214 3.37187059 8.56645426 5.02927965 4.14644471 6.65661905 1.42977163 5.46160999 8.20648465 3.93159808 2.97440100 10.22631505 6.62444597 2.05102144 4.63265664 8.92927357 5.44835513 10.88906613 7.58828706 4.13536586 4.27223615 7.76324042 3.00650326 6.52375056 6.18924979 2.85220092 8.43885687 9.89027280 4.99209186 6.62686189 7.54560364 4.73167964 8.74710939 8.55281609 3.80238685 11.72652621 6.40201164 5.14096489 11.96739997 8.74694567 3.29906141 12.47118570 6.85036990 5.66780271 11.90327565 9.56112744 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632 maximum and minimum number of plane-waves per node : 29735 29568 maximum number of plane-waves: 29735 maximum index in each direction: IXMAX= 12 IYMAX= 32 IZMAX= 17 IXMIN= -12 IYMIN= -32 IZMIN= -18 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 50 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 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 258491. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3284. kBytes fftplans : 19938. kBytes grid : 66726. kBytes one-center: 221. kBytes wavefun : 138322. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 65 NGZ = 35 (NGX = 80 NGY =192 NGZ =108) gives a total of 56875 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 142.0000000 magnetization 36.0000000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1358 Maximum index for augmentation-charges 1485 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.151 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 4x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.6669218E+03 (-0.4146471E+04) number of electron 142.0000000 magnetization 36.0000000 augmentation part 142.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13052.28053720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.47839531 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00744082 eigenvalues EBANDS = -208.42372147 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 666.92176470 eV energy without entropy = 666.92920552 energy(sigma->0) = 666.92424497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2340 total energy-change (2. order) :-0.7527645E+03 (-0.7152827E+03) number of electron 142.0000000 magnetization 36.0000000 augmentation part 142.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13052.28053720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.47839531 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00549145 eigenvalues EBANDS = -961.19016276 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.84272723 eV energy without entropy = -85.83723577 energy(sigma->0) = -85.84089674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2205 total energy-change (2. order) :-0.8844919E+02 (-0.8675997E+02) number of electron 142.0000000 magnetization 36.0000000 augmentation part 142.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13052.28053720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.47839531 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01634057 eigenvalues EBANDS = -1049.62850581 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -174.29191940 eV energy without entropy = -174.27557883 energy(sigma->0) = -174.28647254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.3259534E+01 (-0.3236996E+01) number of electron 142.0000000 magnetization 36.0000000 augmentation part 142.0000000 magnetization 36.0000000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13052.28053720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.47839531 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01811128 eigenvalues EBANDS = -1052.88626936 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.55145366 eV energy without entropy = -177.53334238 energy(sigma->0) = -177.54541656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2529 total energy-change (2. order) :-0.1338005E+00 (-0.1337347E+00) number of electron 142.0000017 magnetization 31.0866424 augmentation part -6.1457521 magnetization 28.2123916 Broyden mixing: rms(total) = 0.28285E+01 rms(broyden)= 0.28279E+01 rms(prec ) = 0.29453E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13052.28053720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.47839531 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01808074 eigenvalues EBANDS = -1053.02010038 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.68525414 eV energy without entropy = -177.66717340 energy(sigma->0) = -177.67922723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1890 total energy-change (2. order) : 0.3054826E+02 (-0.7702313E+01) number of electron 142.0000013 magnetization 26.1632894 augmentation part -6.3091930 magnetization 23.2263969 Broyden mixing: rms(total) = 0.16790E+01 rms(broyden)= 0.16787E+01 rms(prec ) = 0.17348E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9400 0.9400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13158.49224270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -211.38867031 PAW double counting = 6637.51447689 -6080.05655983 entropy T*S EENTRO = -0.02913527 eigenvalues EBANDS = -938.22033216 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -147.13699168 eV energy without entropy = -147.10785641 energy(sigma->0) = -147.12727992 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2034 total energy-change (2. order) :-0.1474853E+01 (-0.1661952E+01) number of electron 142.0000012 magnetization 21.4101542 augmentation part -6.4279354 magnetization 18.5727136 Broyden mixing: rms(total) = 0.11201E+01 rms(broyden)= 0.11200E+01 rms(prec ) = 0.11496E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0658 1.3669 0.7648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13223.74106673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.06930581 PAW double counting = 9921.52786856 -9365.14498385 entropy T*S EENTRO = -0.02324870 eigenvalues EBANDS = -874.69657997 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.61184480 eV energy without entropy = -148.58859610 energy(sigma->0) = -148.60409523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.1431039E+01 (-0.2433291E+00) number of electron 142.0000013 magnetization 16.4577739 augmentation part -6.3765887 magnetization 13.7579131 Broyden mixing: rms(total) = 0.75877E+00 rms(broyden)= 0.75874E+00 rms(prec ) = 0.77041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2626 2.1511 1.0067 0.6302 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13259.84682410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.30766071 PAW double counting = 12244.78858224 -11688.82472341 entropy T*S EENTRO = -0.02261877 eigenvalues EBANDS = -839.36511073 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -150.04288379 eV energy without entropy = -150.02026502 energy(sigma->0) = -150.03534420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2043 total energy-change (2. order) :-0.5341563E+01 (-0.2619358E+00) number of electron 142.0000014 magnetization 13.3842242 augmentation part -6.2606433 magnetization 11.2719458 Broyden mixing: rms(total) = 0.55546E+00 rms(broyden)= 0.55543E+00 rms(prec ) = 0.56380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2266 2.4463 1.0103 0.8316 0.6180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13292.90608129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -212.44645486 PAW double counting = 13676.67893309 -13120.95299838 entropy T*S EENTRO = -0.01439142 eigenvalues EBANDS = -809.27892515 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -155.38444631 eV energy without entropy = -155.37005489 energy(sigma->0) = -155.37964917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2061 total energy-change (2. order) :-0.4556776E+01 (-0.1380690E+00) number of electron 142.0000014 magnetization 7.4978379 augmentation part -6.2501450 magnetization 5.5826063 Broyden mixing: rms(total) = 0.42818E+00 rms(broyden)= 0.42817E+00 rms(prec ) = 0.43230E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4156 3.1657 1.2573 1.2573 0.7904 0.6070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13312.49301927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -214.31170078 PAW double counting = 14109.54538571 -13553.88851984 entropy T*S EENTRO = -0.00193133 eigenvalues EBANDS = -792.32690870 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -159.94122250 eV energy without entropy = -159.93929117 energy(sigma->0) = -159.94057873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) :-0.1064588E+02 (-0.8134505E+00) number of electron 142.0000013 magnetization 4.6534582 augmentation part -6.2659560 magnetization 3.1234408 Broyden mixing: rms(total) = 0.28305E+00 rms(broyden)= 0.28300E+00 rms(prec ) = 0.29942E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5442 4.0908 1.9982 0.8807 0.8807 0.8041 0.6106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13334.56951371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -220.00680074 PAW double counting = 14343.29470337 -13787.50365464 entropy T*S EENTRO = -0.01194546 eigenvalues EBANDS = -775.32536107 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -170.58710055 eV energy without entropy = -170.57515510 energy(sigma->0) = -170.58311873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.5860961E+01 (-0.4734458E+00) number of electron 142.0000013 magnetization 3.2768163 augmentation part -6.2577513 magnetization 2.7186126 Broyden mixing: rms(total) = 0.21576E+00 rms(broyden)= 0.21575E+00 rms(prec ) = 0.23692E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5489 4.6684 2.2674 0.9027 0.9027 0.8525 0.6542 0.5941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13328.61790983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -224.10002284 PAW double counting = 13870.40988995 -13314.31050444 entropy T*S EENTRO = -0.00473480 eigenvalues EBANDS = -783.36025093 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -176.44806119 eV energy without entropy = -176.44332638 energy(sigma->0) = -176.44648292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2088 total energy-change (2. order) :-0.1990722E+01 (-0.1528844E+00) number of electron 142.0000013 magnetization 1.5053765 augmentation part -6.2372869 magnetization 1.3037133 Broyden mixing: rms(total) = 0.15332E+00 rms(broyden)= 0.15330E+00 rms(prec ) = 0.17261E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6858 5.5988 2.5339 1.0112 1.0112 1.0270 1.0270 0.6609 0.6168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13321.71060889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -225.56692472 PAW double counting = 13643.82273768 -13087.59283850 entropy T*S EENTRO = 0.01199448 eigenvalues EBANDS = -790.93861447 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -178.43878271 eV energy without entropy = -178.45077719 energy(sigma->0) = -178.44278087 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1998 total energy-change (2. order) :-0.1698100E+01 (-0.1775099E+00) number of electron 142.0000013 magnetization 0.8702489 augmentation part -6.2340851 magnetization 0.8363651 Broyden mixing: rms(total) = 0.80634E-01 rms(broyden)= 0.80624E-01 rms(prec ) = 0.91797E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7282 6.6105 2.5658 1.4318 0.9987 0.9987 0.8465 0.8465 0.6277 0.6277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13307.90607078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.02932022 PAW double counting = 13370.89741218 -12814.57794337 entropy T*S EENTRO = 0.03741606 eigenvalues EBANDS = -805.09384784 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -180.13688228 eV energy without entropy = -180.17429834 energy(sigma->0) = -180.14935430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2124 total energy-change (2. order) :-0.6078219E+00 (-0.4110751E-01) number of electron 142.0000013 magnetization 0.6953455 augmentation part -6.2377842 magnetization 0.6684696 Broyden mixing: rms(total) = 0.64016E-01 rms(broyden)= 0.64014E-01 rms(prec ) = 0.75403E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6753 6.8572 2.5081 1.5431 1.0008 1.0008 0.9997 0.9997 0.7016 0.6026 0.5392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13302.59211214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.55599107 PAW double counting = 13390.98552900 -12834.67918927 entropy T*S EENTRO = 0.03956427 eigenvalues EBANDS = -810.47797669 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -180.74470419 eV energy without entropy = -180.78426846 energy(sigma->0) = -180.75789228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2187 total energy-change (2. order) :-0.1786363E+00 (-0.5781848E-02) number of electron 142.0000013 magnetization 0.4661064 augmentation part -6.2382327 magnetization 0.4420679 Broyden mixing: rms(total) = 0.44375E-01 rms(broyden)= 0.44375E-01 rms(prec ) = 0.55036E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6653 7.0816 2.6175 1.8575 1.0128 1.0128 1.1235 0.8448 0.8448 0.6947 0.6139 0.6139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13297.73855326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.81781144 PAW double counting = 13368.46275815 -12812.16386513 entropy T*S EENTRO = 0.03883335 eigenvalues EBANDS = -815.24017382 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -180.92334046 eV energy without entropy = -180.96217380 energy(sigma->0) = -180.93628490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.1659133E+00 (-0.3995464E-02) number of electron 142.0000013 magnetization 0.2469594 augmentation part -6.2406522 magnetization 0.2338898 Broyden mixing: rms(total) = 0.26932E-01 rms(broyden)= 0.26931E-01 rms(prec ) = 0.33397E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7207 7.3040 2.5786 2.5786 1.3535 1.3535 0.9941 0.9941 0.8775 0.7276 0.6423 0.6423 0.6025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13290.54620829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.13446499 PAW double counting = 13335.49584863 -12779.21047828 entropy T*S EENTRO = 0.03815054 eigenvalues EBANDS = -822.26757303 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -181.08925373 eV energy without entropy = -181.12740427 energy(sigma->0) = -181.10197057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 2070 total energy-change (2. order) :-0.1808553E+00 (-0.2748048E-02) number of electron 142.0000013 magnetization 0.1688735 augmentation part -6.2441476 magnetization 0.1614533 Broyden mixing: rms(total) = 0.15174E-01 rms(broyden)= 0.15172E-01 rms(prec ) = 0.18971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7019 7.3114 2.8285 2.8285 1.4911 1.0075 1.0075 1.0891 1.0891 0.8421 0.7588 0.6442 0.6135 0.6135 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9388.07810290 -Hartree energ DENC = -13285.03200844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.39792989 PAW double counting = 13349.43310157 -12793.17507975 entropy T*S EENTRO = 0.03770260 eigenvalues EBANDS = -827.67136685 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -181.27010907 eV energy without entropy = -181.30781167 energy(sigma->0) = -181.28267661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) ---------------------------------------