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 0.925 0.537 0.071- 19 2.31 3 2.41 14 2.42 2 0.851 0.308 0.388- 20 2.30 13 2.32 4 2.34 24 2.47 3 0.123 0.458 0.166- 8 2.33 17 2.37 7 2.40 1 2.41 4 0.140 0.312 0.320- 2 2.34 7 2.34 8 2.37 18 2.43 5 0.812 0.328 0.024- 14 2.34 7 2.35 23 2.38 10 2.39 6 0.942 0.457 0.511- 8 2.34 13 2.40 9 2.41 24 2.44 7 0.089 0.340 0.112- 4 2.34 5 2.35 21 2.35 3 2.40 8 0.165 0.428 0.372- 3 2.33 6 2.34 22 2.35 4 2.37 9 0.908 0.576 0.560- 11 2.34 27 2.40 6 2.41 10 0.768 0.254 0.853- 28 2.37 5 2.39 12 2.39 31 2.46 11 0.123 0.525 0.682- 16 2.31 9 2.34 25 2.38 12 0.004 0.225 0.718- 26 2.36 10 2.39 15 2.52 13 0.907 0.344 0.588- 31 2.29 2 2.32 15 2.38 6 2.40 14 0.853 0.439 0.948- 32 2.32 5 2.34 16 2.37 1 2.42 15 0.164 0.337 0.711- 29 2.35 16 2.37 13 2.38 26 2.47 12 2.52 16 0.108 0.438 0.824- 11 2.31 30 2.31 14 2.37 15 2.37 17 0.425 0.453 0.118- 30 2.31 19 2.32 3 2.37 23 2.45 18 0.335 0.239 0.437- 20 2.32 29 2.42 4 2.43 19 0.705 0.483 0.178- 1 2.31 17 2.32 24 2.36 20 0.566 0.288 0.331- 2 2.30 18 2.32 23 2.36 21 0.327 0.315 0.983- 7 2.35 26 2.35 23 2.37 30 2.37 22 0.439 0.438 0.468- 8 2.35 25 2.36 29 2.37 24 2.42 23 0.544 0.338 0.134- 20 2.36 21 2.37 5 2.38 17 2.45 24 0.717 0.421 0.366- 19 2.36 22 2.42 6 2.44 2 2.47 25 0.413 0.531 0.605- 33 1.72 22 2.36 27 2.38 11 2.38 26 0.273 0.237 0.824- 21 2.35 12 2.36 28 2.42 15 2.47 27 0.686 0.545 0.706- 34 1.66 32 2.34 25 2.38 9 2.40 28 0.545 0.216 0.718- 10 2.37 26 2.42 31 2.51 29 0.400 0.333 0.572- 15 2.35 22 2.37 31 2.40 18 2.42 30 0.380 0.428 0.913- 17 2.31 32 2.31 16 2.31 21 2.37 31 0.655 0.336 0.701- 13 2.29 32 2.33 29 2.40 10 2.46 28 2.51 32 0.634 0.440 0.800- 30 2.31 14 2.32 31 2.33 27 2.34 33 0.431 0.612 0.545- 35 0.95 25 1.72 34 0.664 0.607 0.810- 36 0.98 27 1.66 35 0.424 0.642 0.613- 33 0.95 36 0.744 0.606 0.881- 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) 0.924567630 0.537396710 0.071437890 0.851052580 0.307665160 0.388434560 0.123221120 0.457869430 0.166377610 0.140230520 0.312089900 0.319541100 0.811527620 0.328403990 0.023961590 0.942113420 0.457248120 0.511011000 0.089265890 0.340195280 0.112390070 0.164922470 0.428488940 0.372260550 0.907724180 0.576219580 0.559635900 0.767859950 0.253912800 0.852533300 0.123139730 0.525248290 0.681911960 0.004462810 0.224965050 0.718413350 0.907352220 0.343626330 0.588469970 0.853300510 0.438578240 0.947735960 0.164018530 0.336879000 0.711130820 0.107780260 0.437992140 0.823694840 0.425150850 0.453248310 0.118338250 0.335341220 0.238746930 0.436730580 0.705280760 0.482809180 0.178490900 0.566278080 0.287695730 0.331075760 0.326607000 0.315116390 0.983165440 0.439326100 0.438254190 0.468442820 0.543984120 0.337650360 0.133775070 0.716879240 0.421396140 0.365701240 0.413366940 0.531129090 0.605102520 0.272535370 0.236507220 0.824325050 0.686226280 0.545499270 0.706009250 0.544724420 0.215851610 0.717836140 0.400034310 0.333115010 0.572194300 0.380192660 0.427552940 0.912907780 0.654976070 0.335739220 0.700675350 0.634045860 0.440361490 0.800453680 0.431338330 0.611785460 0.544942830 0.663934610 0.606612190 0.810416920 0.424397700 0.642083820 0.612992370 0.743904220 0.605612500 0.880853650 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) 0.92456763 0.53739671 0.07143789 0.85105258 0.30766516 0.38843456 0.12322112 0.45786943 0.16637761 0.14023052 0.31208990 0.31954110 0.81152762 0.32840399 0.02396159 0.94211342 0.45724812 0.51101100 0.08926589 0.34019528 0.11239007 0.16492247 0.42848894 0.37226055 0.90772418 0.57621958 0.55963590 0.76785995 0.25391280 0.85253330 0.12313973 0.52524829 0.68191196 0.00446281 0.22496505 0.71841335 0.90735222 0.34362633 0.58846997 0.85330051 0.43857824 0.94773596 0.16401853 0.33687900 0.71113082 0.10778026 0.43799214 0.82369484 0.42515085 0.45324831 0.11833825 0.33534122 0.23874693 0.43673058 0.70528076 0.48280918 0.17849090 0.56627808 0.28769573 0.33107576 0.32660700 0.31511639 0.98316544 0.43932610 0.43825419 0.46844282 0.54398412 0.33765036 0.13377507 0.71687924 0.42139614 0.36570124 0.41336694 0.53112909 0.60510252 0.27253537 0.23650722 0.82432505 0.68622628 0.54549927 0.70600925 0.54472442 0.21585161 0.71783614 0.40003431 0.33311501 0.57219430 0.38019266 0.42755294 0.91290778 0.65497607 0.33573922 0.70067535 0.63404586 0.44036149 0.80045368 0.43133833 0.61178546 0.54494283 0.66393461 0.60661219 0.81041692 0.42439770 0.64208382 0.61299237 0.74390422 0.60561250 0.88085365 position of ions in cartesian coordinates (Angst): 7.08505421 10.56688525 0.77419099 6.52170103 6.04965081 4.20956632 0.94425576 9.00313239 1.80307742 1.07460050 6.13665491 3.46294998 6.21881730 6.45744050 0.25967798 7.21950935 8.99091551 5.53795907 0.68405344 6.68929381 1.21800041 1.26381738 8.42542088 4.03428437 6.95598116 11.33026322 6.06491975 5.88418758 4.99271278 9.23912503 0.94363206 10.32800965 7.39005721 0.03419896 4.42351027 7.78563226 6.95313080 6.75675889 6.37740207 6.53892714 8.62380779 10.27086101 1.25689040 6.62408546 7.70670959 0.82593091 8.61228325 8.92659514 3.25797348 8.91226684 1.28246238 2.56975330 4.69450476 4.73296285 5.40463699 9.49352519 1.93435229 4.33944555 5.65698991 3.58795409 2.50282210 6.19616509 10.65481950 3.36659984 8.61743596 5.07663664 4.16860471 6.63925279 1.44975522 5.49351730 8.28595444 3.96319942 3.16767220 10.44364441 6.55765334 2.08846579 4.65046512 8.93342489 5.25862061 10.72620670 7.65120580 4.17427770 4.24431179 7.77937689 3.06550292 6.55007375 6.20101840 2.91345437 8.40701621 9.89341897 5.01914712 6.60167386 7.59340094 4.85875683 8.65887201 8.67472465 3.30538876 12.02959868 5.90568713 5.08779731 11.92787615 8.78269887 3.25220201 12.62535836 6.64315769 5.70061243 11.90821915 9.54604003 -------------------------------------------------------------------------------------------------------- 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 258493. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3286. 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 1357 Maximum index for augmentation-charges 1479 (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) : 0.6651454E+03 (-0.4134338E+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 = 9243.43302835 -Hartree energ DENC = -12906.69667967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.53520389 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00447287 eigenvalues EBANDS = -211.08507616 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 665.14535233 eV energy without entropy = 665.14982520 energy(sigma->0) = 665.14684329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2358 total energy-change (2. order) :-0.7530701E+03 (-0.7171953E+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 = 9243.43302835 -Hartree energ DENC = -12906.69667967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.53520389 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00587276 eigenvalues EBANDS = -964.15380965 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.92478105 eV energy without entropy = -87.91890829 energy(sigma->0) = -87.92282346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2223 total energy-change (2. order) :-0.8747722E+02 (-0.8586292E+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 = 9243.43302835 -Hartree energ DENC = -12906.69667967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.53520389 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00908055 eigenvalues EBANDS = -1051.62782092 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -175.40200010 eV energy without entropy = -175.39291955 energy(sigma->0) = -175.39897325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2295 total energy-change (2. order) :-0.3045907E+01 (-0.3029840E+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 = 9243.43302835 -Hartree energ DENC = -12906.69667967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.53520389 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00810167 eigenvalues EBANDS = -1054.67470715 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -178.44790745 eV energy without entropy = -178.43980578 energy(sigma->0) = -178.44520689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2466 total energy-change (2. order) :-0.1278514E+00 (-0.1277790E+00) number of electron 141.9999969 magnetization 31.0315871 augmentation part -6.0767835 magnetization 28.5425295 Broyden mixing: rms(total) = 0.28746E+01 rms(broyden)= 0.28739E+01 rms(prec ) = 0.29951E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9243.43302835 -Hartree energ DENC = -12906.69667967 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.53520389 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00788294 eigenvalues EBANDS = -1054.80277731 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -178.57575888 eV energy without entropy = -178.56787594 energy(sigma->0) = -178.57313124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1890 total energy-change (2. order) : 0.3238804E+02 (-0.7776694E+01) number of electron 141.9999975 magnetization 26.1551469 augmentation part -6.2275370 magnetization 23.3368028 Broyden mixing: rms(total) = 0.16987E+01 rms(broyden)= 0.16984E+01 rms(prec ) = 0.17574E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9337 0.9337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9243.43302835 -Hartree energ DENC = -13018.65858649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.35415191 PAW double counting = 6685.14215378 -6127.78830318 entropy T*S EENTRO = -0.00095110 eigenvalues EBANDS = -933.41828088 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -146.18772263 eV energy without entropy = -146.18677153 energy(sigma->0) = -146.18740560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2007 total energy-change (2. order) :-0.3336525E+01 (-0.2364489E+01) number of electron 141.9999977 magnetization 22.1023194 augmentation part -6.4246086 magnetization 19.3404893 Broyden mixing: rms(total) = 0.11782E+01 rms(broyden)= 0.11780E+01 rms(prec ) = 0.12137E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0321 1.3085 0.7556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9243.43302835 -Hartree energ DENC = -13083.64998300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -209.59756114 PAW double counting = 10043.45604646 -9487.26274163 entropy T*S EENTRO = -0.00153270 eigenvalues EBANDS = -871.35887231 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.52424719 eV energy without entropy = -149.52271448 energy(sigma->0) = -149.52373629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2430 total energy-change (2. order) :-0.1111291E+01 (-0.2528629E+00) number of electron 141.9999976 magnetization 16.5866330 augmentation part -6.3708745 magnetization 14.1641449 Broyden mixing: rms(total) = 0.79987E+00 rms(broyden)= 0.79985E+00 rms(prec ) = 0.81427E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2303 2.0286 1.0184 0.6438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9243.43302835 -Hartree energ DENC = -13111.19106489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.11323475 PAW double counting = 12087.34465238 -11531.43898125 entropy T*S EENTRO = 0.01550163 eigenvalues EBANDS = -844.14280852 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -150.63553826 eV energy without entropy = -150.65103989 energy(sigma->0) = -150.64070547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2070 total energy-change (2. order) :-0.5570857E+01 (-0.3795696E+00) number of electron 141.9999974 magnetization 14.0408229 augmentation part -6.2214608 magnetization 12.0010192 Broyden mixing: rms(total) = 0.59158E+00 rms(broyden)= 0.59150E+00 rms(prec ) = 0.60344E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1788 2.3636 1.0054 0.6944 0.6517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9243.43302835 -Hartree energ DENC = -13144.61527056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -212.40036342 PAW double counting = 13790.23583011 -13234.56954667 entropy T*S EENTRO = 0.01700508 eigenvalues EBANDS = -813.76444690 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -156.20639522 eV energy without entropy = -156.22340030 energy(sigma->0) = -156.21206358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2124 total energy-change (2. order) :-0.3932210E+01 (-0.1125133E+00) number of electron 141.9999975 magnetization 8.6169874 augmentation part -6.2102963 magnetization 6.7717712 Broyden mixing: rms(total) = 0.46511E+00 rms(broyden)= 0.46510E+00 rms(prec ) = 0.47091E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3129 2.8550 1.1546 1.1546 0.7965 0.6036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9243.43302835 -Hartree energ DENC = -13163.15892976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -213.95794772 PAW double counting = 14245.67637816 -13690.13304397 entropy T*S EENTRO = 0.00393111 eigenvalues EBANDS = -797.45938973 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -160.13860477 eV energy without entropy = -160.14253588 energy(sigma->0) = -160.13991514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) :-0.9882520E+01 (-0.7953101E+00) number of electron 141.9999976 magnetization 4.6307342 augmentation part -6.2651478 magnetization 3.6528265 Broyden mixing: rms(total) = 0.35949E+00 rms(broyden)= 0.35938E+00 rms(prec ) = 0.37581E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4841 3.9840 1.8137 0.8376 0.8376 0.8216 0.6105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9243.43302835 -Hartree energ DENC = -13189.39950208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -218.72066145 PAW double counting = 14656.84326260 -14101.30880794 entropy T*S EENTRO = -0.01508154 eigenvalues EBANDS = -776.31073171 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -170.02112499 eV energy without entropy = -170.00604345 energy(sigma->0) = -170.01609781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1953 total energy-change (2. order) :-0.6421632E+01 (-0.5133024E+00) number of electron 141.9999976 magnetization 2.2311653 augmentation part -6.2674442 magnetization 1.9428418 Broyden mixing: rms(total) = 0.25855E+00 rms(broyden)= 0.25853E+00 rms(prec ) = 0.27761E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6402 5.1306 2.3119 0.9249 0.9249 0.8854 0.6984 0.6055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9243.43302835 -Hartree energ DENC = -13187.48058832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -222.94744601 PAW double counting = 14302.45571567 -13746.59205404 entropy T*S EENTRO = 0.00547235 eigenvalues EBANDS = -780.77425417 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -176.44275739 eV energy without entropy = -176.44822974 energy(sigma->0) = -176.44458151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2025 total energy-change (2. order) :-0.3481725E+01 (-0.3665768E+00) number of electron 141.9999975 magnetization 1.3737509 augmentation part -6.2217410 magnetization 1.3161353 Broyden mixing: rms(total) = 0.11624E+00 rms(broyden)= 0.11614E+00 rms(prec ) = 0.13157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7085 6.0675 2.4762 0.9809 0.9809 0.9498 0.9498 0.6316 0.6316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9243.43302835 -Hartree energ DENC = -13176.94856385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -225.70146079 PAW double counting = 13761.23244931 -13205.10126705 entropy T*S EENTRO = 0.03150695 eigenvalues EBANDS = -792.32754450 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -179.92448279 eV energy without entropy = -179.95598974 energy(sigma->0) = -179.93498511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2133 total energy-change (2. order) :-0.1110222E+01 (-0.8167696E-01) number of electron 141.9999975 magnetization 0.8330477 augmentation part -6.2059596 magnetization 0.7882113 Broyden mixing: rms(total) = 0.73297E-01 rms(broyden)= 0.73272E-01 rms(prec ) = 0.88259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7232 6.7030 2.5563 1.4590 0.9749 0.9749 0.8521 0.7299 0.6295 0.6295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9243.43302835 -Hartree energ DENC = -13168.35447692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -226.68632521 PAW double counting = 13565.28892712 -13009.14089297 entropy T*S EENTRO = 0.03995545 eigenvalues EBANDS = -801.07228911 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -181.03470450 eV energy without entropy = -181.07465995 energy(sigma->0) = -181.04802298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) :-0.4466246E+00 (-0.1713030E-01) number of electron 141.9999975 magnetization 0.4064008 augmentation part -6.2117662 magnetization 0.3808905 Broyden mixing: rms(total) = 0.44183E-01 rms(broyden)= 0.44179E-01 rms(prec ) = 0.56466E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7468 7.0799 2.5582 2.0197 0.9806 0.9806 0.9631 0.9631 0.6725 0.6251 0.6251 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9243.43302835 -Hartree energ DENC = -13159.93328261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.26628557 PAW double counting = 13522.47347906 -12966.32594956 entropy T*S EENTRO = 0.04213984 eigenvalues EBANDS = -809.36182742 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -181.48132912 eV energy without entropy = -181.52346896 energy(sigma->0) = -181.49537573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.3079032E+00 (-0.7311027E-02) number of electron 141.9999975 magnetization 0.2658835 augmentation part -6.2162197 magnetization 0.2579332 Broyden mixing: rms(total) = 0.27250E-01 rms(broyden)= 0.27248E-01 rms(prec ) = 0.35539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7525 7.1784 2.5485 2.5485 1.2700 0.9855 0.9855 0.9246 0.9246 0.6720 0.6198 0.6198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9243.43302835 -Hartree energ DENC = -13151.60410654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.74160255 PAW double counting = 13534.08739789 -12977.95051144 entropy T*S EENTRO = 0.04361858 eigenvalues EBANDS = -817.51442537 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -181.78923229 eV energy without entropy = -181.83285087 energy(sigma->0) = -181.80377182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2151 total energy-change (2. order) :-0.1365355E+00 (-0.1955603E-02) number of electron 141.9999975 magnetization 0.1755996 augmentation part -6.2196082 magnetization 0.1678688 Broyden mixing: rms(total) = 0.14035E-01 rms(broyden)= 0.14033E-01 rms(prec ) = 0.19833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7497 7.2402 2.8264 2.8264 1.4708 0.9766 0.9766 0.9818 0.9818 0.8118 0.6759 0.6143 0.6143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9243.43302835 -Hartree energ DENC = -13146.36367330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.95810961 PAW double counting = 13573.87157769 -13017.77236235 entropy T*S EENTRO = 0.04379037 eigenvalues EBANDS = -822.63738774 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -181.92576779 eV energy without entropy = -181.96955816 energy(sigma->0) = -181.94036458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) ---------------------------------------