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 14:58:18 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 0.918 0.538 0.066- 19 2.31 3 2.41 14 2.43 2 0.847 0.308 0.387- 20 2.31 13 2.32 4 2.33 24 2.48 3 0.119 0.459 0.160- 8 2.34 17 2.37 7 2.39 1 2.41 4 0.131 0.310 0.310- 2 2.33 7 2.36 8 2.38 18 2.45 5 0.804 0.337 0.010- 7 2.37 10 2.38 14 2.38 23 2.40 6 0.937 0.460 0.507- 8 2.37 24 2.41 9 2.42 13 2.43 7 0.083 0.343 0.103- 21 2.35 4 2.36 5 2.37 3 2.39 8 0.157 0.427 0.366- 22 2.34 3 2.34 6 2.37 4 2.38 9 0.973 0.577 0.572- 27 2.34 6 2.42 11 2.44 10 0.762 0.257 0.847- 28 2.38 5 2.38 12 2.39 31 2.44 11 0.198 0.553 0.725- 35 1.54 25 2.35 16 2.36 9 2.44 12 0.000 0.229 0.714- 26 2.36 10 2.39 15 2.54 13 0.906 0.345 0.585- 31 2.30 2 2.32 15 2.37 6 2.43 14 0.847 0.447 0.924- 5 2.38 16 2.38 1 2.43 32 2.43 15 0.164 0.342 0.707- 29 2.36 13 2.37 16 2.42 26 2.50 12 2.54 16 0.117 0.448 0.815- 30 2.30 11 2.36 14 2.38 15 2.42 17 0.422 0.454 0.115- 30 2.30 19 2.31 3 2.37 23 2.45 18 0.328 0.235 0.426- 20 2.33 29 2.42 4 2.45 19 0.701 0.483 0.175- 1 2.31 17 2.31 24 2.35 20 0.562 0.287 0.327- 2 2.31 18 2.33 23 2.38 21 0.325 0.316 0.980- 26 2.34 7 2.35 30 2.36 23 2.37 22 0.436 0.427 0.454- 25 2.28 29 2.34 8 2.34 24 2.39 23 0.542 0.339 0.130- 21 2.37 20 2.38 5 2.40 17 2.45 24 0.719 0.423 0.362- 19 2.35 22 2.39 6 2.41 2 2.48 25 0.424 0.507 0.605- 33 1.70 22 2.28 11 2.35 32 2.59 27 2.59 26 0.269 0.239 0.820- 21 2.34 12 2.36 28 2.41 15 2.50 27 0.708 0.567 0.677- 33 1.68 34 1.69 9 2.34 25 2.59 32 2.64 28 0.539 0.219 0.711- 10 2.38 26 2.41 31 2.53 29 0.396 0.327 0.567- 22 2.34 15 2.36 18 2.42 31 2.42 30 0.379 0.427 0.911- 16 2.30 17 2.30 32 2.34 21 2.36 31 0.651 0.340 0.697- 13 2.30 32 2.36 29 2.42 10 2.44 28 2.53 32 0.610 0.450 0.775- 30 2.34 31 2.36 14 2.43 25 2.59 27 2.64 33 0.555 0.574 0.566- 27 1.68 25 1.70 34 0.637 0.616 0.794- 36 0.98 27 1.69 35 0.350 0.593 0.785- 11 1.54 36 0.675 0.609 0.879- 34 0.98 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) 0.917817690 0.538152110 0.065753070 0.846682310 0.307922960 0.386598720 0.118858630 0.459121610 0.159850170 0.131246340 0.310285240 0.310086490 0.804420220 0.336554160 0.009502570 0.937217790 0.460284940 0.507114600 0.083165810 0.342657070 0.103275850 0.156590850 0.426796370 0.366093630 0.973322150 0.577073930 0.571777220 0.762377610 0.257259140 0.846517980 0.198127980 0.553197900 0.725197610 0.000491990 0.229495250 0.713992270 0.906039340 0.345264000 0.585210540 0.847043520 0.446712040 0.923896570 0.163625520 0.341947750 0.706817370 0.116669650 0.448342340 0.814778420 0.421605050 0.454281260 0.115295100 0.327587660 0.235477990 0.426226740 0.701375230 0.482878590 0.174567040 0.562351980 0.286786540 0.326808230 0.325161160 0.315513800 0.979972460 0.435528750 0.427095020 0.454181220 0.541913150 0.338870260 0.129605190 0.718811890 0.423183500 0.362419180 0.424080250 0.507417330 0.605122100 0.268748790 0.238846840 0.820106570 0.708292320 0.567092780 0.676633540 0.538890590 0.218905840 0.711203730 0.396114670 0.326891710 0.567151380 0.379077180 0.427353120 0.910626060 0.651434530 0.339549100 0.696716920 0.609995490 0.450414240 0.775433390 0.554712800 0.573648190 0.566480120 0.636726220 0.616439660 0.794086320 0.349535350 0.592969420 0.784904000 0.675423150 0.608864020 0.879368070 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) 0.91781769 0.53815211 0.06575307 0.84668231 0.30792296 0.38659872 0.11885863 0.45912161 0.15985017 0.13124634 0.31028524 0.31008649 0.80442022 0.33655416 0.00950257 0.93721779 0.46028494 0.50711460 0.08316581 0.34265707 0.10327585 0.15659085 0.42679637 0.36609363 0.97332215 0.57707393 0.57177722 0.76237761 0.25725914 0.84651798 0.19812798 0.55319790 0.72519761 0.00049199 0.22949525 0.71399227 0.90603934 0.34526400 0.58521054 0.84704352 0.44671204 0.92389657 0.16362552 0.34194775 0.70681737 0.11666965 0.44834234 0.81477842 0.42160505 0.45428126 0.11529510 0.32758766 0.23547799 0.42622674 0.70137523 0.48287859 0.17456704 0.56235198 0.28678654 0.32680823 0.32516116 0.31551380 0.97997246 0.43552875 0.42709502 0.45418122 0.54191315 0.33887026 0.12960519 0.71881189 0.42318350 0.36241918 0.42408025 0.50741733 0.60512210 0.26874879 0.23884684 0.82010657 0.70829232 0.56709278 0.67663354 0.53889059 0.21890584 0.71120373 0.39611467 0.32689171 0.56715138 0.37907718 0.42735312 0.91062606 0.65143453 0.33954910 0.69671692 0.60999549 0.45041424 0.77543339 0.55471280 0.57364819 0.56648012 0.63672622 0.61643966 0.79408632 0.34953535 0.59296942 0.78490400 0.67542315 0.60886402 0.87936807 position of ions in cartesian coordinates (Angst): 7.03332874 10.58173875 0.71258312 6.48821121 6.05471995 4.18967084 0.91082557 9.02775413 1.73233785 1.00575383 6.10116970 3.36048791 6.16435259 6.61769810 0.10298182 7.18199365 9.05062880 5.49573277 0.63730792 6.73770023 1.11922724 1.19997134 8.39213970 3.96745185 7.45866497 11.34706239 6.19649840 5.84217586 5.05851220 9.17393544 1.51827452 10.87758563 7.85915505 0.00377017 4.51258805 7.73771987 6.94307007 6.78896056 6.34207878 6.49097920 8.78374351 10.01250734 1.25387872 6.72375280 7.65996361 0.89405119 8.81580027 8.82996558 3.23080166 8.93257784 1.24948298 2.51033700 4.63022727 4.61913000 5.37470853 9.49489000 1.89182840 4.30935946 5.63911241 3.54170576 2.49174249 6.20397940 10.62021634 3.33750036 8.39801209 4.92207997 4.15273466 6.66323981 1.40456514 5.50832739 8.32109948 3.92763088 3.24976936 9.97739770 6.55786553 2.05944885 4.69646930 8.88770813 5.42771488 11.15080204 7.33285360 4.12957248 4.30436742 7.70749973 3.03546633 6.42770438 6.14636696 2.90490634 8.40308713 9.86869137 4.99200795 6.67658791 7.55050241 4.67445644 8.85654024 8.40357326 4.25081966 11.27970172 6.13909235 4.87929670 12.12111468 8.60571991 2.67852434 11.65961700 8.50620872 5.17583514 11.97215411 9.52994041 -------------------------------------------------------------------------------------------------------- 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 258499. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3292. 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 1363 Maximum index for augmentation-charges 1484 (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) : 0.6651404E+03 (-0.4145839E+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 = 9490.13441351 -Hartree energ DENC = -13157.71874028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.70074398 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.00171692 eigenvalues EBANDS = -206.60999440 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 665.14040836 eV energy without entropy = 665.13869145 energy(sigma->0) = 665.13983606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2313 total energy-change (2. order) :-0.7501899E+03 (-0.7131589E+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 = 9490.13441351 -Hartree energ DENC = -13157.71874028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.70074398 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.02226373 eigenvalues EBANDS = -956.77589097 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.04946886 eV energy without entropy = -85.02720513 energy(sigma->0) = -85.04204761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2259 total energy-change (2. order) :-0.9015366E+02 (-0.8844913E+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 = 9490.13441351 -Hartree energ DENC = -13157.71874028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.70074398 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.02932159 eigenvalues EBANDS = -1046.92249524 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -175.20313099 eV energy without entropy = -175.17380940 energy(sigma->0) = -175.19335713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2304 total energy-change (2. order) :-0.3232601E+01 (-0.3212743E+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 = 9490.13441351 -Hartree energ DENC = -13157.71874028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.70074398 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.03257726 eigenvalues EBANDS = -1050.15184059 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -178.43573201 eV energy without entropy = -178.40315475 energy(sigma->0) = -178.42487293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.1322399E+00 (-0.1321778E+00) number of electron 142.0000023 magnetization 30.9788035 augmentation part -6.0902605 magnetization 28.8922751 Broyden mixing: rms(total) = 0.28279E+01 rms(broyden)= 0.28274E+01 rms(prec ) = 0.29429E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9490.13441351 -Hartree energ DENC = -13157.71874028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.70074398 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.03269029 eigenvalues EBANDS = -1050.28396751 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -178.56797195 eV energy without entropy = -178.53528166 energy(sigma->0) = -178.55707519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1935 total energy-change (2. order) : 0.3046395E+02 (-0.7786359E+01) number of electron 142.0000027 magnetization 25.7275347 augmentation part -6.2408725 magnetization 23.3455772 Broyden mixing: rms(total) = 0.17115E+01 rms(broyden)= 0.17113E+01 rms(prec ) = 0.17667E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9776 0.9776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9490.13441351 -Hartree energ DENC = -13264.51968875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -211.95808212 PAW double counting = 6679.24008663 -6121.75889811 entropy T*S EENTRO = -0.01756336 eigenvalues EBANDS = -934.68166248 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.10402590 eV energy without entropy = -148.08646254 energy(sigma->0) = -148.09817145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2034 total energy-change (2. order) :-0.1657443E+01 (-0.1996613E+01) number of electron 142.0000026 magnetization 21.5576256 augmentation part -6.4203193 magnetization 19.3566229 Broyden mixing: rms(total) = 0.11624E+01 rms(broyden)= 0.11623E+01 rms(prec ) = 0.11936E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0466 1.3508 0.7424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9490.13441351 -Hartree energ DENC = -13333.61674680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -209.97027301 PAW double counting = 10255.36449187 -9699.03404075 entropy T*S EENTRO = -0.00926583 eigenvalues EBANDS = -868.08741697 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.76146920 eV energy without entropy = -149.75220337 energy(sigma->0) = -149.75838059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.1105385E+01 (-0.2392757E+00) number of electron 142.0000026 magnetization 16.2051479 augmentation part -6.3659027 magnetization 14.1921117 Broyden mixing: rms(total) = 0.79902E+00 rms(broyden)= 0.79900E+00 rms(prec ) = 0.81210E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2454 2.0456 1.0742 0.6163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9490.13441351 -Hartree energ DENC = -13360.01824656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.21453316 PAW double counting = 12247.77406599 -11691.71937030 entropy T*S EENTRO = -0.00452294 eigenvalues EBANDS = -842.27602982 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -150.86685448 eV energy without entropy = -150.86233154 energy(sigma->0) = -150.86534683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2034 total energy-change (2. order) :-0.6106507E+01 (-0.3857506E+00) number of electron 142.0000027 magnetization 13.4702859 augmentation part -6.2247322 magnetization 12.0848964 Broyden mixing: rms(total) = 0.59440E+00 rms(broyden)= 0.59433E+00 rms(prec ) = 0.60543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1962 2.3793 1.0492 0.7372 0.6192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9490.13441351 -Hartree energ DENC = -13391.34553770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -212.83896422 PAW double counting = 13781.47596298 -13225.63640514 entropy T*S EENTRO = -0.01519096 eigenvalues EBANDS = -814.20500835 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -156.97336110 eV energy without entropy = -156.95817014 energy(sigma->0) = -156.96829744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2187 total energy-change (2. order) :-0.3895988E+01 (-0.1128590E+00) number of electron 142.0000027 magnetization 7.6755478 augmentation part -6.2143747 magnetization 6.6743610 Broyden mixing: rms(total) = 0.47452E+00 rms(broyden)= 0.47452E+00 rms(prec ) = 0.48037E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3122 2.8351 1.1783 1.1783 0.7729 0.5964 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9490.13441351 -Hartree energ DENC = -13410.54999794 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -214.26825445 PAW double counting = 14257.30632791 -13701.58164151 entropy T*S EENTRO = -0.02535470 eigenvalues EBANDS = -797.34221026 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -160.86934867 eV energy without entropy = -160.84399396 energy(sigma->0) = -160.86089710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 2061 total energy-change (2. order) :-0.9851177E+01 (-0.7871965E+00) number of electron 142.0000026 magnetization 3.7628519 augmentation part -6.2650546 magnetization 3.6697991 Broyden mixing: rms(total) = 0.36519E+00 rms(broyden)= 0.36510E+00 rms(prec ) = 0.38161E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4953 4.0435 1.8245 0.8229 0.8229 0.8530 0.6051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9490.13441351 -Hartree energ DENC = -13435.62933559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -218.98936383 PAW double counting = 14601.75168845 -14046.00162142 entropy T*S EENTRO = 0.00503897 eigenvalues EBANDS = -777.44871412 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -170.72052523 eV energy without entropy = -170.72556420 energy(sigma->0) = -170.72220489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1962 total energy-change (2. order) :-0.6394354E+01 (-0.5089206E+00) number of electron 142.0000026 magnetization 1.9703171 augmentation part -6.2667255 magnetization 2.0252471 Broyden mixing: rms(total) = 0.25983E+00 rms(broyden)= 0.25981E+00 rms(prec ) = 0.27984E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6426 5.0564 2.3572 0.9661 0.9661 0.8860 0.6025 0.6641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9490.13441351 -Hartree energ DENC = -13434.11679381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -223.15252533 PAW double counting = 14254.38273057 -13698.33867613 entropy T*S EENTRO = 0.03676040 eigenvalues EBANDS = -781.51815696 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -177.11487898 eV energy without entropy = -177.15163938 energy(sigma->0) = -177.12713245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2043 total energy-change (2. order) :-0.3666186E+01 (-0.4000614E+00) number of electron 142.0000026 magnetization 1.3745466 augmentation part -6.2141297 magnetization 1.3308785 Broyden mixing: rms(total) = 0.10943E+00 rms(broyden)= 0.10930E+00 rms(prec ) = 0.12764E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6787 5.8367 2.5175 0.9939 0.9939 0.9257 0.9257 0.6182 0.6182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9490.13441351 -Hartree energ DENC = -13419.26021429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.20988857 PAW double counting = 13651.62238359 -13095.29990661 entropy T*S EENTRO = 0.03374977 eigenvalues EBANDS = -797.25897157 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -180.78106538 eV energy without entropy = -180.81481515 energy(sigma->0) = -180.79231531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) :-0.1020705E+01 (-0.7714733E-01) number of electron 142.0000026 magnetization 0.8888319 augmentation part -6.1928923 magnetization 0.8454118 Broyden mixing: rms(total) = 0.85880E-01 rms(broyden)= 0.85847E-01 rms(prec ) = 0.10218E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6921 6.2628 2.6176 1.5178 0.9641 0.9641 0.9220 0.7387 0.6207 0.6207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9490.13441351 -Hartree energ DENC = -13410.96438639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.10087237 PAW double counting = 13510.72058047 -12954.36970173 entropy T*S EENTRO = 0.03324840 eigenvalues EBANDS = -805.71242103 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -181.80177035 eV energy without entropy = -181.83501875 energy(sigma->0) = -181.81285315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2043 total energy-change (2. order) :-0.4624871E+00 (-0.2504625E-01) number of electron 142.0000026 magnetization 0.4577308 augmentation part -6.2033458 magnetization 0.4274343 Broyden mixing: rms(total) = 0.46453E-01 rms(broyden)= 0.46445E-01 rms(prec ) = 0.57665E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7194 6.6686 2.6221 2.0956 1.0013 1.0013 0.9393 0.9393 0.6906 0.6181 0.6181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9490.13441351 -Hartree energ DENC = -13401.04139701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.66594178 PAW double counting = 13504.15598853 -12947.80765615 entropy T*S EENTRO = 0.03305771 eigenvalues EBANDS = -815.53009105 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.26425746 eV energy without entropy = -182.29731517 energy(sigma->0) = -182.27527670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2007 total energy-change (2. order) :-0.3324424E+00 (-0.1165617E-01) number of electron 142.0000026 magnetization 0.3216061 augmentation part -6.2189207 magnetization 0.3081669 Broyden mixing: rms(total) = 0.31077E-01 rms(broyden)= 0.31061E-01 rms(prec ) = 0.38785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6844 6.7587 2.6678 2.3700 0.9791 0.9791 1.0083 1.0083 0.8338 0.6078 0.6729 0.6422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9490.13441351 -Hartree energ DENC = -13393.91145583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.09235495 PAW double counting = 13540.49606825 -12984.17191637 entropy T*S EENTRO = 0.03306875 eigenvalues EBANDS = -822.54189200 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.59669986 eV energy without entropy = -182.62976861 energy(sigma->0) = -182.60772278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2394 total energy-change (2. order) :-0.1253781E+00 (-0.2344687E-02) number of electron 142.0000026 magnetization 0.2120118 augmentation part -6.2255166 magnetization 0.2036399 Broyden mixing: rms(total) = 0.25688E-01 rms(broyden)= 0.25678E-01 rms(prec ) = 0.31145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6849 6.8107 3.0799 2.3866 1.4323 0.9967 0.9967 1.0210 0.8094 0.8094 0.6035 0.6363 0.6363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9490.13441351 -Hartree energ DENC = -13389.28494285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.30886860 PAW double counting = 13527.96098672 -12971.65848479 entropy T*S EENTRO = 0.03303348 eigenvalues EBANDS = -827.05558426 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.72207801 eV energy without entropy = -182.75511149 energy(sigma->0) = -182.73308917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) ---------------------------------------