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 14:58:17 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 0.933 0.536 0.073- 19 2.30 3 2.41 14 2.43 2 0.851 0.309 0.391- 20 2.31 13 2.32 4 2.35 24 2.47 3 0.130 0.457 0.170- 8 2.32 17 2.38 7 2.40 1 2.41 4 0.143 0.311 0.325- 7 2.34 2 2.35 8 2.37 18 2.43 5 0.816 0.327 0.029- 7 2.35 14 2.35 23 2.38 10 2.39 6 0.948 0.457 0.513- 8 2.35 24 2.41 13 2.41 9 2.44 11 2.55 7 0.095 0.339 0.118- 4 2.34 21 2.34 5 2.35 3 2.40 8 0.172 0.427 0.375- 3 2.32 6 2.35 22 2.35 4 2.37 9 0.896 0.576 0.565- 11 2.33 27 2.41 6 2.44 10 0.774 0.253 0.858- 28 2.37 5 2.39 12 2.39 31 2.46 11 0.119 0.522 0.675- 16 2.32 9 2.33 25 2.39 6 2.55 12 0.011 0.225 0.723- 26 2.36 10 2.39 15 2.52 13 0.912 0.343 0.591- 31 2.29 2 2.32 15 2.38 6 2.41 14 0.859 0.437 0.950- 32 2.32 5 2.35 16 2.37 1 2.43 15 0.169 0.337 0.713- 29 2.36 16 2.37 13 2.38 26 2.47 12 2.52 16 0.114 0.438 0.826- 30 2.31 11 2.32 15 2.37 14 2.37 17 0.432 0.452 0.122- 30 2.31 19 2.32 3 2.38 23 2.45 18 0.337 0.239 0.445- 20 2.31 29 2.42 4 2.43 19 0.712 0.485 0.181- 1 2.30 17 2.32 24 2.36 20 0.567 0.285 0.336- 2 2.31 18 2.31 23 2.37 21 0.331 0.314 0.988- 7 2.34 26 2.35 23 2.37 30 2.37 22 0.445 0.440 0.471- 8 2.35 25 2.37 29 2.37 24 2.42 23 0.548 0.336 0.138- 20 2.37 21 2.37 5 2.38 17 2.45 24 0.723 0.424 0.369- 19 2.36 6 2.41 22 2.42 2 2.47 25 0.405 0.539 0.592- 33 1.69 27 2.35 22 2.37 11 2.39 26 0.279 0.237 0.827- 21 2.35 12 2.36 28 2.42 15 2.47 27 0.665 0.547 0.707- 34 1.66 25 2.35 32 2.35 9 2.41 28 0.552 0.215 0.722- 10 2.37 26 2.42 31 2.51 29 0.408 0.335 0.576- 15 2.36 22 2.37 31 2.40 18 2.42 30 0.385 0.427 0.916- 32 2.31 16 2.31 17 2.31 21 2.37 31 0.661 0.335 0.706- 13 2.29 32 2.33 29 2.40 10 2.46 28 2.51 32 0.638 0.440 0.804- 30 2.31 14 2.32 31 2.33 27 2.35 33 0.385 0.609 0.506- 35 1.00 25 1.69 34 0.650 0.606 0.816- 36 0.98 27 1.66 35 0.383 0.650 0.561- 33 1.00 36 0.745 0.608 0.877- 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) 0.933467640 0.536378940 0.072594970 0.851144390 0.309218740 0.390724030 0.129647470 0.456769970 0.169810020 0.142715410 0.310968450 0.324860480 0.816387720 0.327205470 0.029446460 0.947550240 0.456595620 0.512572650 0.094548220 0.338963550 0.117510870 0.172156140 0.427494030 0.374985070 0.896233640 0.575563800 0.565091750 0.773597060 0.252757750 0.857921290 0.118582300 0.522076390 0.675121910 0.010678760 0.224743290 0.723226710 0.911665940 0.342621440 0.591455610 0.858907330 0.437124650 0.950294450 0.169339030 0.336924790 0.713150910 0.113845110 0.437985560 0.825831310 0.432223870 0.452270730 0.122091050 0.337265770 0.238668120 0.444629580 0.711633590 0.484642020 0.181257900 0.566940050 0.285273010 0.335640060 0.330747350 0.314412000 0.987564880 0.445288740 0.439501760 0.471336410 0.547847750 0.336295830 0.138433550 0.722554630 0.423730630 0.368871260 0.405168750 0.538512990 0.592479320 0.279449160 0.236639480 0.827073470 0.664838840 0.546618070 0.706513360 0.551640170 0.214749200 0.721915110 0.407773680 0.334601510 0.575852050 0.385244170 0.426547290 0.916458850 0.660975510 0.334727880 0.705648060 0.637991500 0.440121580 0.803508920 0.385305100 0.609351340 0.505770320 0.650317520 0.605896270 0.815609250 0.382718770 0.649932760 0.561317380 0.744672130 0.607661120 0.876801140 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) 0.93346764 0.53637894 0.07259497 0.85114439 0.30921874 0.39072403 0.12964747 0.45676997 0.16981002 0.14271541 0.31096845 0.32486048 0.81638772 0.32720547 0.02944646 0.94755024 0.45659562 0.51257265 0.09454822 0.33896355 0.11751087 0.17215614 0.42749403 0.37498507 0.89623364 0.57556380 0.56509175 0.77359706 0.25275775 0.85792129 0.11858230 0.52207639 0.67512191 0.01067876 0.22474329 0.72322671 0.91166594 0.34262144 0.59145561 0.85890733 0.43712465 0.95029445 0.16933903 0.33692479 0.71315091 0.11384511 0.43798556 0.82583131 0.43222387 0.45227073 0.12209105 0.33726577 0.23866812 0.44462958 0.71163359 0.48464202 0.18125790 0.56694005 0.28527301 0.33564006 0.33074735 0.31441200 0.98756488 0.44528874 0.43950176 0.47133641 0.54784775 0.33629583 0.13843355 0.72255463 0.42373063 0.36887126 0.40516875 0.53851299 0.59247932 0.27944916 0.23663948 0.82707347 0.66483884 0.54661807 0.70651336 0.55164017 0.21474920 0.72191511 0.40777368 0.33460151 0.57585205 0.38524417 0.42654729 0.91645885 0.66097551 0.33472788 0.70564806 0.63799150 0.44012158 0.80350892 0.38530510 0.60935134 0.50577032 0.65031752 0.60589627 0.81560925 0.38271877 0.64993276 0.56131738 0.74467213 0.60766112 0.87680114 position of ions in cartesian coordinates (Angst): 7.15325587 10.54687274 0.78673056 6.52240458 6.08019901 4.23437790 0.99350153 8.98151360 1.84027534 1.09364246 6.11460373 3.52059749 6.25606074 6.43387388 0.31911894 7.26117224 8.97808534 5.55488308 0.72453246 6.66507418 1.27349585 1.31924972 8.40585786 4.06381070 6.86792801 11.31736856 6.12404622 5.92815163 4.97000091 9.29751608 0.90870802 10.26564026 7.31647167 0.08183241 4.41914979 7.83779590 6.98618726 6.73699964 6.40975822 6.58189276 8.59522571 10.29858803 1.29766192 6.62498584 7.72860183 0.87240646 8.61215386 8.94974862 3.31217474 8.89304459 1.32313245 2.58450132 4.69295511 4.81856636 5.45331936 9.52956450 1.96433899 4.34451830 5.60935172 3.63741860 2.53455002 6.18231460 10.70249737 3.41229214 8.64196706 5.10799522 4.19821209 6.61261853 1.50024037 5.53700839 8.33185775 3.99755375 3.10484865 10.58883477 6.42085244 2.14144686 4.65306576 8.96321023 5.09472651 10.74820577 7.65666898 4.22727379 4.22263499 7.82358174 3.12481049 6.57930295 6.24065839 2.95216460 8.38724202 9.93190284 5.06512143 6.58178778 7.64729149 4.88899266 8.65415464 8.70783508 2.95263151 11.98173633 5.48116446 4.98344819 11.91379895 8.83896950 2.93281221 12.77969285 6.08314239 5.70649700 11.94850137 9.50212192 -------------------------------------------------------------------------------------------------------- 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 258495. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3288. 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 1361 Maximum index for augmentation-charges 1483 (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) : 0.6615579E+03 (-0.4148106E+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 = 9158.11395913 -Hartree energ DENC = -12824.54363440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.83718693 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = 0.00709896 eigenvalues EBANDS = -211.21612778 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 661.55786558 eV energy without entropy = 661.55076662 energy(sigma->0) = 661.55549926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 2322 total energy-change (2. order) :-0.7500347E+03 (-0.7136263E+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 = 9158.11395913 -Hartree energ DENC = -12824.54363440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.83718693 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00782541 eigenvalues EBANDS = -961.23590912 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.47684014 eV energy without entropy = -88.46901473 energy(sigma->0) = -88.47423167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2232 total energy-change (2. order) :-0.8746920E+02 (-0.8589618E+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 = 9158.11395913 -Hartree energ DENC = -12824.54363440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.83718693 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.01023288 eigenvalues EBANDS = -1048.70269755 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -175.94603604 eV energy without entropy = -175.93580316 energy(sigma->0) = -175.94262508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2286 total energy-change (2. order) :-0.3041467E+01 (-0.3024990E+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 = 9158.11395913 -Hartree energ DENC = -12824.54363440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.83718693 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00824739 eigenvalues EBANDS = -1051.74615032 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -178.98750332 eV energy without entropy = -178.97925593 energy(sigma->0) = -178.98475419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 2520 total energy-change (2. order) :-0.1339483E+00 (-0.1338851E+00) number of electron 142.0000006 magnetization 30.9990966 augmentation part -6.0848603 magnetization 28.7348300 Broyden mixing: rms(total) = 0.28706E+01 rms(broyden)= 0.28699E+01 rms(prec ) = 0.29907E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9158.11395913 -Hartree energ DENC = -12824.54363440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -235.83718693 PAW double counting = 3513.49417245 -2953.91778466 entropy T*S EENTRO = -0.00821904 eigenvalues EBANDS = -1051.88012697 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -179.12145161 eV energy without entropy = -179.11323258 energy(sigma->0) = -179.11871193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 1899 total energy-change (2. order) : 0.3295175E+02 (-0.7899148E+01) number of electron 142.0000003 magnetization 26.0174098 augmentation part -6.2233185 magnetization 23.4462341 Broyden mixing: rms(total) = 0.17016E+01 rms(broyden)= 0.17012E+01 rms(prec ) = 0.17610E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9437 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9158.11395913 -Hartree energ DENC = -12936.74521985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.27275153 PAW double counting = 6686.21367934 -6128.84911899 entropy T*S EENTRO = -0.00388148 eigenvalues EBANDS = -930.08373781 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -146.16970240 eV energy without entropy = -146.16582091 energy(sigma->0) = -146.16840857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2016 total energy-change (2. order) :-0.3395687E+01 (-0.2305257E+01) number of electron 142.0000004 magnetization 21.9197713 augmentation part -6.4192758 magnetization 19.4014234 Broyden mixing: rms(total) = 0.11768E+01 rms(broyden)= 0.11766E+01 rms(prec ) = 0.12109E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0396 1.3230 0.7562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9158.11395913 -Hartree energ DENC = -13005.59281315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -209.62623682 PAW double counting = 10091.99697876 -9535.81968011 entropy T*S EENTRO = 0.00397351 eigenvalues EBANDS = -864.09893991 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.56538979 eV energy without entropy = -149.56936330 energy(sigma->0) = -149.56671429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 2412 total energy-change (2. order) :-0.1010265E+01 (-0.2417160E+00) number of electron 142.0000003 magnetization 16.3555240 augmentation part -6.3759753 magnetization 13.9855122 Broyden mixing: rms(total) = 0.79710E+00 rms(broyden)= 0.79708E+00 rms(prec ) = 0.81167E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2373 2.0187 1.0565 0.6367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9158.11395913 -Hartree energ DENC = -13032.62000199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -210.00132380 PAW double counting = 12142.52876306 -11586.63500935 entropy T*S EENTRO = 0.00989242 eigenvalues EBANDS = -837.42930354 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -150.57565528 eV energy without entropy = -150.58554770 energy(sigma->0) = -150.57895275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 2133 total energy-change (2. order) :-0.6394407E+01 (-0.4359160E+00) number of electron 142.0000003 magnetization 13.8795227 augmentation part -6.2211667 magnetization 12.0575293 Broyden mixing: rms(total) = 0.59425E+00 rms(broyden)= 0.59416E+00 rms(prec ) = 0.60623E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1867 2.3645 1.0459 0.6994 0.6372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9158.11395913 -Hartree energ DENC = -13065.11013334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -212.87049387 PAW double counting = 13811.59332185 -13255.90248670 entropy T*S EENTRO = -0.01105581 eigenvalues EBANDS = -808.24054191 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -156.97006186 eV energy without entropy = -156.95900605 energy(sigma->0) = -156.96637659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 2061 total energy-change (2. order) :-0.3576082E+01 (-0.1122188E+00) number of electron 142.0000003 magnetization 8.3164384 augmentation part -6.2031040 magnetization 6.8326971 Broyden mixing: rms(total) = 0.47703E+00 rms(broyden)= 0.47702E+00 rms(prec ) = 0.48411E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2924 2.7996 1.1368 1.1368 0.7876 0.6013 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9158.11395913 -Hartree energ DENC = -13083.75454557 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -214.16232785 PAW double counting = 14258.23536838 -13702.67218782 entropy T*S EENTRO = -0.02550535 eigenvalues EBANDS = -791.73827395 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -160.54614424 eV energy without entropy = -160.52063889 energy(sigma->0) = -160.53764245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1980 total energy-change (2. order) :-0.9622990E+01 (-0.8105598E+00) number of electron 142.0000003 magnetization 4.2142612 augmentation part -6.2636836 magnetization 3.7929401 Broyden mixing: rms(total) = 0.37704E+00 rms(broyden)= 0.37692E+00 rms(prec ) = 0.39432E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4755 3.9966 1.7141 0.8857 0.8243 0.8243 0.6079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9158.11395913 -Hartree energ DENC = -13112.53462778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -218.54868128 PAW double counting = 14745.08054025 -14189.56699105 entropy T*S EENTRO = -0.01204639 eigenvalues EBANDS = -768.15865626 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -170.16913459 eV energy without entropy = -170.15708820 energy(sigma->0) = -170.16511912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1989 total energy-change (2. order) :-0.6556644E+01 (-0.5234188E+00) number of electron 142.0000003 magnetization 2.0234203 augmentation part -6.2769418 magnetization 2.0314679 Broyden mixing: rms(total) = 0.28811E+00 rms(broyden)= 0.28807E+00 rms(prec ) = 0.30909E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6482 5.1532 2.3383 0.9370 0.9370 0.8631 0.6024 0.7066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9158.11395913 -Hartree energ DENC = -13112.18995017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -222.77654591 PAW double counting = 14438.12585806 -13882.29458198 entropy T*S EENTRO = 0.03235119 eigenvalues EBANDS = -771.19423737 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -176.72577826 eV energy without entropy = -176.75812945 energy(sigma->0) = -176.73656199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 2025 total energy-change (2. order) :-0.3811143E+01 (-0.4154058E+00) number of electron 142.0000003 magnetization 1.3187347 augmentation part -6.2304024 magnetization 1.3560178 Broyden mixing: rms(total) = 0.11555E+00 rms(broyden)= 0.11542E+00 rms(prec ) = 0.13165E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7111 6.0165 2.5067 1.0000 1.0000 0.9524 0.9524 0.6370 0.6240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9158.11395913 -Hartree energ DENC = -13098.00958251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -225.97854149 PAW double counting = 13752.10525244 -13195.95692046 entropy T*S EENTRO = 0.04460983 eigenvalues EBANDS = -786.31306734 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -180.53692159 eV energy without entropy = -180.58153142 energy(sigma->0) = -180.55179154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 2142 total energy-change (2. order) :-0.1155149E+01 (-0.9346026E-01) number of electron 142.0000003 magnetization 0.8859709 augmentation part -6.2003293 magnetization 0.8776983 Broyden mixing: rms(total) = 0.77386E-01 rms(broyden)= 0.77330E-01 rms(prec ) = 0.93516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7046 6.4762 2.5882 1.4485 0.9825 0.9825 0.8230 0.7859 0.6274 0.6274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9158.11395913 -Hartree energ DENC = -13089.16518442 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.00735693 PAW double counting = 13554.39337701 -12998.22425282 entropy T*S EENTRO = 0.03605048 eigenvalues EBANDS = -795.29603177 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -181.69207052 eV energy without entropy = -181.72812100 energy(sigma->0) = -181.70408735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 2052 total energy-change (2. order) :-0.4139467E+00 (-0.1600193E-01) number of electron 142.0000003 magnetization 0.3960055 augmentation part -6.2043529 magnetization 0.3825803 Broyden mixing: rms(total) = 0.50450E-01 rms(broyden)= 0.50444E-01 rms(prec ) = 0.62693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7411 6.8916 2.4892 2.1894 1.0055 1.0055 0.9424 0.9424 0.7018 0.6213 0.6213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9158.11395913 -Hartree energ DENC = -13080.28042408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -227.55986126 PAW double counting = 13530.42012488 -12974.24944414 entropy T*S EENTRO = 0.03453434 eigenvalues EBANDS = -804.04227492 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.10601725 eV energy without entropy = -182.14055159 energy(sigma->0) = -182.11752869 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 2061 total energy-change (2. order) :-0.3658026E+00 (-0.9250292E-02) number of electron 142.0000003 magnetization 0.2633248 augmentation part -6.2119930 magnetization 0.2555958 Broyden mixing: rms(total) = 0.26692E-01 rms(broyden)= 0.26687E-01 rms(prec ) = 0.34583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7268 6.9911 2.5741 2.5741 1.0086 1.0086 1.1070 0.9053 0.9053 0.6740 0.6123 0.6347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9158.11395913 -Hartree energ DENC = -13072.07361904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.05257966 PAW double counting = 13586.34292055 -13030.19385132 entropy T*S EENTRO = 0.03345377 eigenvalues EBANDS = -812.09947202 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.47181980 eV energy without entropy = -182.50527357 energy(sigma->0) = -182.48297105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 2376 total energy-change (2. order) :-0.1139623E+00 (-0.3761935E-02) number of electron 142.0000003 magnetization 0.2011772 augmentation part -6.2255309 magnetization 0.1959074 Broyden mixing: rms(total) = 0.25843E-01 rms(broyden)= 0.25820E-01 rms(prec ) = 0.30698E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7274 6.9801 3.0709 2.6214 1.4795 1.0089 1.0089 0.8995 0.8995 0.8364 0.7024 0.6109 0.6109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 27.86983208 Ewald energy TEWEN = 9158.11395913 -Hartree energ DENC = -13068.04780654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -228.21219381 PAW double counting = 13629.50803404 -13073.39689551 entropy T*S EENTRO = 0.03258562 eigenvalues EBANDS = -816.04083381 atomic energy EATOM = 4187.58753671 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -182.58578209 eV energy without entropy = -182.61836771 energy(sigma->0) = -182.59664396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) ---------------------------------------