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 2024.09.30 02:13:01 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 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 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 = 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 = 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 = 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 O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE 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 0.466 0.240 0.486- 5 1.64 6 1.64 2 0.527 0.482 0.385- 6 1.63 8 1.65 3 0.322 0.362 0.680- 7 1.64 5 1.64 4 0.321 0.609 0.590- 18 0.97 7 1.65 5 0.329 0.236 0.575- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.587 0.339 0.434- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.270 0.513 0.715- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.539 0.647 0.380- 17 1.49 16 1.50 15 1.50 2 1.65 9 0.331 0.110 0.655- 5 1.49 10 0.211 0.240 0.484- 5 1.49 11 0.650 0.270 0.318- 6 1.49 12 0.683 0.361 0.546- 6 1.49 13 0.121 0.515 0.723- 7 1.49 14 0.332 0.554 0.844- 7 1.49 15 0.405 0.710 0.353- 8 1.50 16 0.630 0.682 0.267- 8 1.50 17 0.595 0.701 0.507- 8 1.49 18 0.292 0.702 0.588- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.466071880 0.240369770 0.486054190 0.526582300 0.482170920 0.384624310 0.321646000 0.361655340 0.680240120 0.321093680 0.609253430 0.590455160 0.328716710 0.235651840 0.575465910 0.587122420 0.338533290 0.433882540 0.269738240 0.513156020 0.714698230 0.538818130 0.646909850 0.379833110 0.330655070 0.110131840 0.655269680 0.210796950 0.239517870 0.484382960 0.650428930 0.270324380 0.318104370 0.683067890 0.360856810 0.545902410 0.121001230 0.515212230 0.723069690 0.331945420 0.553912820 0.843653340 0.405343230 0.709830910 0.352905560 0.630205500 0.682379520 0.266912070 0.595200830 0.700645230 0.507384820 0.291651720 0.702005930 0.588219440 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 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 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*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= -0.229E-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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.46607188 0.24036977 0.48605419 0.52658230 0.48217092 0.38462431 0.32164600 0.36165534 0.68024012 0.32109368 0.60925343 0.59045516 0.32871671 0.23565184 0.57546591 0.58712242 0.33853329 0.43388254 0.26973824 0.51315602 0.71469823 0.53881813 0.64690985 0.37983311 0.33065507 0.11013184 0.65526968 0.21079695 0.23951787 0.48438296 0.65042893 0.27032438 0.31810437 0.68306789 0.36085681 0.54590241 0.12100123 0.51521223 0.72306969 0.33194542 0.55391282 0.84365334 0.40534323 0.70983091 0.35290556 0.63020550 0.68237952 0.26691207 0.59520083 0.70064523 0.50738482 0.29165172 0.70200593 0.58821944 position of ions in cartesian coordinates (Angst): 4.66071880 2.40369770 4.86054190 5.26582300 4.82170920 3.84624310 3.21646000 3.61655340 6.80240120 3.21093680 6.09253430 5.90455160 3.28716710 2.35651840 5.75465910 5.87122420 3.38533290 4.33882540 2.69738240 5.13156020 7.14698230 5.38818130 6.46909850 3.79833110 3.30655070 1.10131840 6.55269680 2.10796950 2.39517870 4.84382960 6.50428930 2.70324380 3.18104370 6.83067890 3.60856810 5.45902410 1.21001230 5.15212230 7.23069690 3.31945420 5.53912820 8.43653340 4.05343230 7.09830910 3.52905560 6.30205500 6.82379520 2.66912070 5.95200830 7.00645230 5.07384820 2.91651720 7.02005930 5.88219440 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3666397E+03 (-0.1431881E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2748.85575644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93462709 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00318490 eigenvalues EBANDS = -271.91578415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.63966676 eV energy without entropy = 366.63648187 energy(sigma->0) = 366.63860513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3639127E+03 (-0.3527147E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2748.85575644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93462709 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144964 eigenvalues EBANDS = -635.82674416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.72697150 eV energy without entropy = 2.72552186 energy(sigma->0) = 2.72648828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9843030E+02 (-0.9812179E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2748.85575644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93462709 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02592838 eigenvalues EBANDS = -734.28152272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.70332833 eV energy without entropy = -95.72925671 energy(sigma->0) = -95.71197112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4471470E+01 (-0.4461952E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2748.85575644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93462709 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03130552 eigenvalues EBANDS = -738.75836952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17479798 eV energy without entropy = -100.20610350 energy(sigma->0) = -100.18523316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8972667E-01 (-0.8968898E-01) number of electron 50.0000132 magnetization augmentation part 2.6717222 magnetization Broyden mixing: rms(total) = 0.22227E+01 rms(broyden)= 0.22216E+01 rms(prec ) = 0.27331E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2748.85575644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93462709 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03089813 eigenvalues EBANDS = -738.84768879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26452465 eV energy without entropy = -100.29542278 energy(sigma->0) = -100.27482403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8582369E+01 (-0.3066714E+01) number of electron 50.0000112 magnetization augmentation part 2.1119947 magnetization Broyden mixing: rms(total) = 0.11618E+01 rms(broyden)= 0.11614E+01 rms(prec ) = 0.12984E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1757 1.1757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2852.01519760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63564904 PAW double counting = 3106.54739723 -3044.95939424 entropy T*S EENTRO = 0.02616337 eigenvalues EBANDS = -632.30050231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68215593 eV energy without entropy = -91.70831930 energy(sigma->0) = -91.69087706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8426719E+00 (-0.1821337E+00) number of electron 50.0000111 magnetization augmentation part 2.0255425 magnetization Broyden mixing: rms(total) = 0.48215E+00 rms(broyden)= 0.48209E+00 rms(prec ) = 0.59170E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 1.1387 1.4017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2878.99716429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74459812 PAW double counting = 4729.26498131 -4667.79442422 entropy T*S EENTRO = 0.02642578 eigenvalues EBANDS = -606.46762928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83948401 eV energy without entropy = -90.86590979 energy(sigma->0) = -90.84829260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4016333E+00 (-0.5630308E-01) number of electron 50.0000111 magnetization augmentation part 2.0481542 magnetization Broyden mixing: rms(total) = 0.16648E+00 rms(broyden)= 0.16646E+00 rms(prec ) = 0.23294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4614 2.1852 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2894.59636381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.99884000 PAW double counting = 5449.71835518 -5388.25392395 entropy T*S EENTRO = 0.02604519 eigenvalues EBANDS = -591.71453185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43785067 eV energy without entropy = -90.46389586 energy(sigma->0) = -90.44653240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9495476E-01 (-0.1293967E-01) number of electron 50.0000111 magnetization augmentation part 2.0518610 magnetization Broyden mixing: rms(total) = 0.45475E-01 rms(broyden)= 0.45446E-01 rms(prec ) = 0.93475E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4111 2.3000 1.1587 1.1587 1.0270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2910.51733099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99688438 PAW double counting = 5748.10077093 -5686.68929039 entropy T*S EENTRO = 0.02509082 eigenvalues EBANDS = -576.64274923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34289591 eV energy without entropy = -90.36798673 energy(sigma->0) = -90.35125952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8244981E-02 (-0.3575162E-02) number of electron 50.0000112 magnetization augmentation part 2.0439937 magnetization Broyden mixing: rms(total) = 0.33026E-01 rms(broyden)= 0.33012E-01 rms(prec ) = 0.65117E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4176 2.1731 1.8443 0.8842 1.0931 1.0931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2917.17616243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28195992 PAW double counting = 5777.73188088 -5716.33268002 entropy T*S EENTRO = 0.02565822 eigenvalues EBANDS = -570.24903607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33465093 eV energy without entropy = -90.36030915 energy(sigma->0) = -90.34320367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.2728063E-02 (-0.8424743E-03) number of electron 50.0000111 magnetization augmentation part 2.0452819 magnetization Broyden mixing: rms(total) = 0.16539E-01 rms(broyden)= 0.16521E-01 rms(prec ) = 0.41472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.5319 2.3744 1.0739 1.0739 0.8891 0.8891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2920.43602737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33052354 PAW double counting = 5744.27829396 -5682.85148463 entropy T*S EENTRO = 0.02620386 eigenvalues EBANDS = -567.06861692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33737899 eV energy without entropy = -90.36358285 energy(sigma->0) = -90.34611361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1665354E-02 (-0.2823029E-03) number of electron 50.0000111 magnetization augmentation part 2.0448473 magnetization Broyden mixing: rms(total) = 0.11225E-01 rms(broyden)= 0.11220E-01 rms(prec ) = 0.25843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5222 2.7521 2.6330 1.1911 1.1911 1.0155 0.9361 0.9361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2923.67595303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42401065 PAW double counting = 5738.82984981 -5677.39304022 entropy T*S EENTRO = 0.02604322 eigenvalues EBANDS = -563.93368335 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33904435 eV energy without entropy = -90.36508757 energy(sigma->0) = -90.34772542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4629999E-02 (-0.3113530E-03) number of electron 50.0000111 magnetization augmentation part 2.0461401 magnetization Broyden mixing: rms(total) = 0.86747E-02 rms(broyden)= 0.86687E-02 rms(prec ) = 0.16064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6421 3.4469 2.5481 2.1720 1.1297 1.1297 0.9280 0.8914 0.8914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2925.34987873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42709464 PAW double counting = 5721.87041604 -5660.41971271 entropy T*S EENTRO = 0.02598649 eigenvalues EBANDS = -562.28130865 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34367434 eV energy without entropy = -90.36966084 energy(sigma->0) = -90.35233651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.4121433E-02 (-0.1055757E-03) number of electron 50.0000111 magnetization augmentation part 2.0443008 magnetization Broyden mixing: rms(total) = 0.39381E-02 rms(broyden)= 0.39357E-02 rms(prec ) = 0.80051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7232 4.5758 2.5935 2.2606 1.1118 1.1118 1.0920 0.9344 0.9145 0.9145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2926.80273295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46274388 PAW double counting = 5727.31719723 -5665.86911738 entropy T*S EENTRO = 0.02599166 eigenvalues EBANDS = -560.86560678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34779578 eV energy without entropy = -90.37378743 energy(sigma->0) = -90.35645966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.2159422E-02 (-0.2994985E-04) number of electron 50.0000111 magnetization augmentation part 2.0445225 magnetization Broyden mixing: rms(total) = 0.24059E-02 rms(broyden)= 0.24045E-02 rms(prec ) = 0.49908E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7617 5.2357 2.6534 2.3359 1.2183 1.2183 0.9404 1.0897 1.0897 0.9177 0.9177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2926.99728223 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45382332 PAW double counting = 5723.31976923 -5661.87017016 entropy T*S EENTRO = 0.02601610 eigenvalues EBANDS = -560.66584003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34995520 eV energy without entropy = -90.37597130 energy(sigma->0) = -90.35862723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1793900E-02 (-0.1490381E-04) number of electron 50.0000111 magnetization augmentation part 2.0448523 magnetization Broyden mixing: rms(total) = 0.13489E-02 rms(broyden)= 0.13484E-02 rms(prec ) = 0.28112E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8968 6.1369 2.9081 2.2763 2.2763 0.9249 0.9249 1.0941 1.0941 1.1494 1.1494 0.9300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2927.06352693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44815453 PAW double counting = 5723.05908173 -5661.60959152 entropy T*S EENTRO = 0.02601116 eigenvalues EBANDS = -560.59560664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35174910 eV energy without entropy = -90.37776026 energy(sigma->0) = -90.36041948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1118234E-02 (-0.1170264E-04) number of electron 50.0000111 magnetization augmentation part 2.0448744 magnetization Broyden mixing: rms(total) = 0.70974E-03 rms(broyden)= 0.70960E-03 rms(prec ) = 0.12144E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0148 7.0867 3.6557 2.5420 2.3063 0.9219 0.9219 1.2565 1.2565 1.1246 1.1246 1.0559 0.9245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2927.07939091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44358935 PAW double counting = 5723.44441467 -5661.99524093 entropy T*S EENTRO = 0.02602380 eigenvalues EBANDS = -560.57599187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35286733 eV energy without entropy = -90.37889113 energy(sigma->0) = -90.36154193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2836884E-03 (-0.2843877E-05) number of electron 50.0000111 magnetization augmentation part 2.0448053 magnetization Broyden mixing: rms(total) = 0.44376E-03 rms(broyden)= 0.44343E-03 rms(prec ) = 0.69122E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9712 7.2030 3.8085 2.5044 2.2172 1.5305 0.9201 0.9201 1.1892 1.1892 1.1744 1.1744 0.9245 0.8697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2927.07586990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44343555 PAW double counting = 5724.57270122 -5663.12337930 entropy T*S EENTRO = 0.02601667 eigenvalues EBANDS = -560.57978384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35315102 eV energy without entropy = -90.37916769 energy(sigma->0) = -90.36182325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.9407985E-04 (-0.5405750E-06) number of electron 50.0000111 magnetization augmentation part 2.0448071 magnetization Broyden mixing: rms(total) = 0.22361E-03 rms(broyden)= 0.22357E-03 rms(prec ) = 0.38029E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0668 7.6325 4.4872 2.6940 2.4010 2.1910 0.9208 0.9208 1.2535 1.2535 1.1281 1.1281 1.0308 0.9470 0.9470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2927.06451857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44358613 PAW double counting = 5724.65784198 -5663.20839321 entropy T*S EENTRO = 0.02601285 eigenvalues EBANDS = -560.59150285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35324510 eV energy without entropy = -90.37925795 energy(sigma->0) = -90.36191605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.6666803E-04 (-0.1109470E-05) number of electron 50.0000111 magnetization augmentation part 2.0448027 magnetization Broyden mixing: rms(total) = 0.26154E-03 rms(broyden)= 0.26134E-03 rms(prec ) = 0.35008E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0168 7.6949 4.5900 2.7199 2.4551 2.1667 1.2910 0.9192 0.9192 1.0902 1.0902 0.9155 1.0549 1.0549 1.1449 1.1449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2927.06193743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44375732 PAW double counting = 5724.48876494 -5663.03929570 entropy T*S EENTRO = 0.02601581 eigenvalues EBANDS = -560.59434528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35331177 eV energy without entropy = -90.37932758 energy(sigma->0) = -90.36198371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.9288505E-05 (-0.1696212E-06) number of electron 50.0000111 magnetization augmentation part 2.0448027 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 954.74857738 -Hartree energ DENC = -2927.06609054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44386292 PAW double counting = 5724.49139331 -5663.04203883 entropy T*S EENTRO = 0.02601867 eigenvalues EBANDS = -560.59019516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35332106 eV energy without entropy = -90.37933972 energy(sigma->0) = -90.36199395 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6526 2 -79.5298 3 -79.6840 4 -79.6899 5 -93.1230 6 -93.0303 7 -92.9915 8 -92.6002 9 -39.6982 10 -39.6645 11 -39.5914 12 -39.5980 13 -39.5085 14 -39.5108 15 -39.5053 16 -39.4130 17 -39.5395 18 -44.0418 E-fermi : -5.7111 XC(G=0): -2.6431 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2807 2.00000 2 -23.9751 2.00000 3 -23.6133 2.00000 4 -23.2941 2.00000 5 -14.0473 2.00000 6 -13.3461 2.00000 7 -12.4891 2.00000 8 -11.4653 2.00000 9 -10.4356 2.00000 10 -9.9848 2.00000 11 -9.4027 2.00000 12 -9.2934 2.00000 13 -8.8881 2.00000 14 -8.7214 2.00000 15 -8.3201 2.00000 16 -8.1075 2.00000 17 -7.8293 2.00000 18 -7.3143 2.00000 19 -7.2571 2.00000 20 -7.0910 2.00000 21 -6.7579 2.00000 22 -6.2762 2.00048 23 -6.2602 2.00072 24 -5.9792 2.06742 25 -5.8515 1.92106 26 -0.0360 0.00000 27 0.2270 0.00000 28 0.4251 0.00000 29 0.6493 0.00000 30 0.8846 0.00000 31 1.2344 0.00000 32 1.3839 0.00000 33 1.4685 0.00000 34 1.6192 0.00000 35 1.7025 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2811 2.00000 2 -23.9757 2.00000 3 -23.6136 2.00000 4 -23.2946 2.00000 5 -14.0475 2.00000 6 -13.3464 2.00000 7 -12.4895 2.00000 8 -11.4659 2.00000 9 -10.4344 2.00000 10 -9.9859 2.00000 11 -9.4049 2.00000 12 -9.2935 2.00000 13 -8.8873 2.00000 14 -8.7217 2.00000 15 -8.3205 2.00000 16 -8.1080 2.00000 17 -7.8300 2.00000 18 -7.3153 2.00000 19 -7.2580 2.00000 20 -7.0933 2.00000 21 -6.7589 2.00000 22 -6.2759 2.00048 23 -6.2614 2.00070 24 -5.9748 2.06855 25 -5.8582 1.94322 26 0.1081 0.00000 27 0.2428 0.00000 28 0.4534 0.00000 29 0.6344 0.00000 30 0.8036 0.00000 31 0.9817 0.00000 32 1.3557 0.00000 33 1.3873 0.00000 34 1.6429 0.00000 35 1.7883 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2812 2.00000 2 -23.9756 2.00000 3 -23.6138 2.00000 4 -23.2946 2.00000 5 -14.0468 2.00000 6 -13.3462 2.00000 7 -12.4916 2.00000 8 -11.4663 2.00000 9 -10.4311 2.00000 10 -9.9855 2.00000 11 -9.4030 2.00000 12 -9.3007 2.00000 13 -8.8876 2.00000 14 -8.7204 2.00000 15 -8.3212 2.00000 16 -8.1094 2.00000 17 -7.8308 2.00000 18 -7.3096 2.00000 19 -7.2572 2.00000 20 -7.0934 2.00000 21 -6.7568 2.00000 22 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-0.012 -0.005 0.058 -0.088 0.399 0.017 -0.024 0.073 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -92.68713 1116.91820 -69.48457 -45.00234 -100.89124 -660.58727 Hartree 694.23020 1493.31408 739.51927 -28.14269 -60.51669 -473.82745 E(xc) -204.40847 -203.30718 -204.46557 -0.07818 -0.10740 -0.40377 Local -1193.91690 -3147.55902 -1266.01304 66.64527 157.16332 1120.74949 n-local 16.05517 16.51030 16.42827 -0.39113 -0.09787 0.26104 augment 8.07256 5.62298 8.14857 0.45698 0.20238 0.50368 Kinetic 762.13123 707.75836 765.66883 6.73013 3.99311 12.79094 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9902797 -3.2092175 -2.6651886 0.2180314 -0.2543909 -0.5133457 in kB -4.7909584 -5.1417355 -4.2701048 0.3493250 -0.4075793 -0.8224709 external PRESSURE = -4.7342662 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.455E+02 0.187E+03 0.590E+02 0.491E+02 -.205E+03 -.665E+02 -.355E+01 0.180E+02 0.752E+01 0.438E-03 -.790E-03 -.838E-04 -.330E+02 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0.300E-03 -.636E-03 -.636E-05 ----------------------------------------------------------------------------------------------- 0.172E+02 -.351E+02 -.225E+02 0.142E-13 0.711E-13 -.524E-13 -.172E+02 0.351E+02 0.225E+02 0.276E-02 -.751E-03 -.502E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66072 2.40370 4.86054 -0.016451 -0.007513 0.011740 5.26582 4.82171 3.84624 0.001947 0.125841 -0.049455 3.21646 3.61655 6.80240 0.023597 -0.017044 0.030953 3.21094 6.09253 5.90455 -0.015988 0.284648 -0.059855 3.28717 2.35652 5.75466 -0.028910 0.015848 0.019769 5.87122 3.38533 4.33883 -0.029051 0.024083 -0.022916 2.69738 5.13156 7.14698 -0.081387 -0.096539 0.146199 5.38818 6.46910 3.79833 -0.109834 0.021039 -0.066522 3.30655 1.10132 6.55270 0.015774 -0.002927 -0.004282 2.10797 2.39518 4.84383 0.007407 0.000804 -0.020060 6.50429 2.70324 3.18104 0.032524 -0.017757 0.009289 6.83068 3.60857 5.45902 0.020693 -0.007983 -0.008895 1.21001 5.15212 7.23070 -0.034224 0.002816 0.029375 3.31945 5.53913 8.43653 -0.014727 -0.025006 0.005399 4.05343 7.09831 3.52906 0.165549 -0.130409 -0.004335 6.30206 6.82380 2.66912 0.023119 0.016273 0.029422 5.95201 7.00645 5.07385 0.008262 -0.023272 -0.037237 2.91652 7.02006 5.88219 0.031701 -0.162904 -0.008587 ----------------------------------------------------------------------------------- total drift: 0.020560 -0.003506 -0.009767 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3533210580 eV energy without entropy= -90.3793397238 energy(sigma->0) = -90.36199395 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.974 0.005 4.215 2 1.233 2.976 0.005 4.213 3 1.234 2.981 0.005 4.219 4 1.244 2.951 0.010 4.205 5 0.671 0.958 0.309 1.938 6 0.671 0.959 0.310 1.940 7 0.674 0.964 0.303 1.942 8 0.685 0.968 0.201 1.854 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 154.694 User time (sec): 153.919 System time (sec): 0.776 Elapsed time (sec): 154.861 Maximum memory used (kb): 883116. Average memory used (kb): N/A Minor page faults: 120668 Major page faults: 0 Voluntary context switches: 2358