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 02:18:37 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 0.472 0.214 0.494- 6 1.64 5 1.64 2 0.562 0.452 0.401- 8 1.64 6 1.64 3 0.327 0.353 0.677- 7 1.65 5 1.65 4 0.370 0.582 0.540- 7 1.64 8 1.65 5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.297 0.515 0.671- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.339 0.101 0.678- 5 1.48 10 0.218 0.211 0.494- 5 1.49 11 0.659 0.231 0.325- 6 1.48 12 0.702 0.307 0.556- 6 1.49 13 0.151 0.539 0.657- 7 1.49 14 0.352 0.574 0.796- 7 1.49 15 0.323 0.885 0.416- 18 0.76 16 0.476 0.678 0.330- 8 1.48 17 0.612 0.665 0.536- 8 1.49 18 0.303 0.853 0.481- 15 0.76 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) 0.471946140 0.214492240 0.494120820 0.562208970 0.452160270 0.400598840 0.326899280 0.352853700 0.676652330 0.370307750 0.582374240 0.540069900 0.335100170 0.216217230 0.585138740 0.603615680 0.299218900 0.444588200 0.297306710 0.514697160 0.670720070 0.508094490 0.598770300 0.451409130 0.338740040 0.100645110 0.678079580 0.217827050 0.210615630 0.493503740 0.658917490 0.230944440 0.324923210 0.702480540 0.307125890 0.556131480 0.151190500 0.538676930 0.657015070 0.351777310 0.574143440 0.795756230 0.322629040 0.884613870 0.415579990 0.475916160 0.677675380 0.330013500 0.612263300 0.664745400 0.535572290 0.302865520 0.852547830 0.481184840 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) 0.47194614 0.21449224 0.49412082 0.56220897 0.45216027 0.40059884 0.32689928 0.35285370 0.67665233 0.37030775 0.58237424 0.54006990 0.33510017 0.21621723 0.58513874 0.60361568 0.29921890 0.44458820 0.29730671 0.51469716 0.67072007 0.50809449 0.59877030 0.45140913 0.33874004 0.10064511 0.67807958 0.21782705 0.21061563 0.49350374 0.65891749 0.23094444 0.32492321 0.70248054 0.30712589 0.55613148 0.15119050 0.53867693 0.65701507 0.35177731 0.57414344 0.79575623 0.32262904 0.88461387 0.41557999 0.47591616 0.67767538 0.33001350 0.61226330 0.66474540 0.53557229 0.30286552 0.85254783 0.48118484 position of ions in cartesian coordinates (Angst): 4.71946140 2.14492240 4.94120820 5.62208970 4.52160270 4.00598840 3.26899280 3.52853700 6.76652330 3.70307750 5.82374240 5.40069900 3.35100170 2.16217230 5.85138740 6.03615680 2.99218900 4.44588200 2.97306710 5.14697160 6.70720070 5.08094490 5.98770300 4.51409130 3.38740040 1.00645110 6.78079580 2.17827050 2.10615630 4.93503740 6.58917490 2.30944440 3.24923210 7.02480540 3.07125890 5.56131480 1.51190500 5.38676930 6.57015070 3.51777310 5.74143440 7.95756230 3.22629040 8.84613870 4.15579990 4.75916160 6.77675380 3.30013500 6.12263300 6.64745400 5.35572290 3.02865520 8.52547830 4.81184840 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4068 (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 : 624 total energy-change (2. order) : 0.3743979E+03 (-0.1427975E+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 = 1074.74173246 -Hartree energ DENC = -2866.41009897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06700424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01892967 eigenvalues EBANDS = -266.74453198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.39785341 eV energy without entropy = 374.37892374 energy(sigma->0) = 374.39154352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3719335E+03 (-0.3596230E+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 = 1074.74173246 -Hartree energ DENC = -2866.41009897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06700424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00379534 eigenvalues EBANDS = -638.66287331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.46437775 eV energy without entropy = 2.46058241 energy(sigma->0) = 2.46311263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9914856E+02 (-0.9881196E+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 = 1074.74173246 -Hartree energ DENC = -2866.41009897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06700424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01440394 eigenvalues EBANDS = -737.82204377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.68418411 eV energy without entropy = -96.69858805 energy(sigma->0) = -96.68898543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4538434E+01 (-0.4528909E+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 = 1074.74173246 -Hartree energ DENC = -2866.41009897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06700424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01857792 eigenvalues EBANDS = -742.36465216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22261852 eV energy without entropy = -101.24119644 energy(sigma->0) = -101.22881116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8960243E-01 (-0.8956360E-01) number of electron 50.0000042 magnetization augmentation part 2.6983855 magnetization Broyden mixing: rms(total) = 0.22666E+01 rms(broyden)= 0.22658E+01 rms(prec ) = 0.27698E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -2866.41009897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06700424 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01824622 eigenvalues EBANDS = -742.45392290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31222096 eV energy without entropy = -101.33046718 energy(sigma->0) = -101.31830303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8645479E+01 (-0.3087281E+01) number of electron 50.0000034 magnetization augmentation part 2.1299859 magnetization Broyden mixing: rms(total) = 0.11894E+01 rms(broyden)= 0.11891E+01 rms(prec ) = 0.13215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 1.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -2968.30844054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89330705 PAW double counting = 3153.76624465 -3092.15483684 entropy T*S EENTRO = 0.01722170 eigenvalues EBANDS = -637.25712132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66674165 eV energy without entropy = -92.68396335 energy(sigma->0) = -92.67248222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8627714E+00 (-0.1708948E+00) number of electron 50.0000034 magnetization augmentation part 2.0439366 magnetization Broyden mixing: rms(total) = 0.47949E+00 rms(broyden)= 0.47942E+00 rms(prec ) = 0.58343E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 1.1135 1.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -2994.62418266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06497782 PAW double counting = 4866.45636246 -4804.96864056 entropy T*S EENTRO = 0.01530335 eigenvalues EBANDS = -612.12467430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80397024 eV energy without entropy = -91.81927360 energy(sigma->0) = -91.80907136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3759141E+00 (-0.5433782E-01) number of electron 50.0000035 magnetization augmentation part 2.0629100 magnetization Broyden mixing: rms(total) = 0.16306E+00 rms(broyden)= 0.16305E+00 rms(prec ) = 0.22237E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.1945 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3010.25842882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36494865 PAW double counting = 5634.27443084 -5572.79717513 entropy T*S EENTRO = 0.01413004 eigenvalues EBANDS = -597.40284541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42805618 eV energy without entropy = -91.44218622 energy(sigma->0) = -91.43276619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8226780E-01 (-0.1308129E-01) number of electron 50.0000035 magnetization augmentation part 2.0650934 magnetization Broyden mixing: rms(total) = 0.42324E-01 rms(broyden)= 0.42302E-01 rms(prec ) = 0.85715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5803 2.4419 1.0965 1.0965 1.6862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3026.06671002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36850791 PAW double counting = 5935.19107927 -5873.76661916 entropy T*S EENTRO = 0.01409996 eigenvalues EBANDS = -582.46302998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34578838 eV energy without entropy = -91.35988833 energy(sigma->0) = -91.35048836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8790802E-02 (-0.4537514E-02) number of electron 50.0000034 magnetization augmentation part 2.0544604 magnetization Broyden mixing: rms(total) = 0.30276E-01 rms(broyden)= 0.30264E-01 rms(prec ) = 0.53361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6511 2.4883 2.4883 0.9527 1.1631 1.1631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3036.01889605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75825144 PAW double counting = 5948.24055357 -5886.83111034 entropy T*S EENTRO = 0.01441813 eigenvalues EBANDS = -572.87709798 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33699757 eV energy without entropy = -91.35141570 energy(sigma->0) = -91.34180362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4464227E-02 (-0.1293738E-02) number of electron 50.0000034 magnetization augmentation part 2.0618342 magnetization Broyden mixing: rms(total) = 0.14388E-01 rms(broyden)= 0.14380E-01 rms(prec ) = 0.29951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6666 2.8135 1.9566 1.9566 0.9524 1.1603 1.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3037.23312891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66219755 PAW double counting = 5866.06092635 -5804.60374126 entropy T*S EENTRO = 0.01435833 eigenvalues EBANDS = -571.61895751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34146180 eV energy without entropy = -91.35582013 energy(sigma->0) = -91.34624791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2945935E-02 (-0.2945947E-03) number of electron 50.0000034 magnetization augmentation part 2.0620144 magnetization Broyden mixing: rms(total) = 0.10940E-01 rms(broyden)= 0.10939E-01 rms(prec ) = 0.19188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7836 3.6360 2.5546 2.0030 0.9766 1.0199 1.1477 1.1477 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3040.30708260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76528393 PAW double counting = 5884.63886805 -5823.17950673 entropy T*S EENTRO = 0.01432120 eigenvalues EBANDS = -568.65317523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34440773 eV energy without entropy = -91.35872893 energy(sigma->0) = -91.34918147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3776296E-02 (-0.1424466E-03) number of electron 50.0000034 magnetization augmentation part 2.0596859 magnetization Broyden mixing: rms(total) = 0.44423E-02 rms(broyden)= 0.44393E-02 rms(prec ) = 0.88873E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8624 4.3465 2.5342 2.1898 1.4997 0.9513 1.0527 1.1627 1.1627 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3041.88891244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77859939 PAW double counting = 5884.49914910 -5823.04046236 entropy T*S EENTRO = 0.01436249 eigenvalues EBANDS = -567.08780387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34818403 eV energy without entropy = -91.36254653 energy(sigma->0) = -91.35297153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3465380E-02 (-0.6758134E-04) number of electron 50.0000034 magnetization augmentation part 2.0592347 magnetization Broyden mixing: rms(total) = 0.34734E-02 rms(broyden)= 0.34710E-02 rms(prec ) = 0.56035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9007 5.4139 2.6510 2.3333 1.5081 0.9144 1.0708 1.0708 1.0720 1.0720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3042.51831563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78558447 PAW double counting = 5891.15813838 -5829.70064704 entropy T*S EENTRO = 0.01439985 eigenvalues EBANDS = -566.46769309 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35164941 eV energy without entropy = -91.36604926 energy(sigma->0) = -91.35644936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1228376E-02 (-0.1289686E-04) number of electron 50.0000034 magnetization augmentation part 2.0588043 magnetization Broyden mixing: rms(total) = 0.34165E-02 rms(broyden)= 0.34161E-02 rms(prec ) = 0.48366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9735 6.1293 2.7677 2.3334 1.9260 1.2159 1.2159 0.9510 0.9510 1.1223 1.1223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3042.71114566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79052267 PAW double counting = 5892.66862724 -5831.21254444 entropy T*S EENTRO = 0.01438172 eigenvalues EBANDS = -566.27960296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35287779 eV energy without entropy = -91.36725950 energy(sigma->0) = -91.35767169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.1416079E-02 (-0.3724412E-04) number of electron 50.0000034 magnetization augmentation part 2.0599430 magnetization Broyden mixing: rms(total) = 0.20488E-02 rms(broyden)= 0.20461E-02 rms(prec ) = 0.28501E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0152 6.8865 3.2336 2.5481 1.9485 1.1582 1.1582 1.2362 0.9563 0.9563 1.0425 1.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3042.55701327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77623307 PAW double counting = 5885.67939868 -5824.22065649 entropy T*S EENTRO = 0.01435140 eigenvalues EBANDS = -566.42349091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35429387 eV energy without entropy = -91.36864527 energy(sigma->0) = -91.35907767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.3226980E-03 (-0.6497831E-05) number of electron 50.0000034 magnetization augmentation part 2.0599137 magnetization Broyden mixing: rms(total) = 0.11860E-02 rms(broyden)= 0.11856E-02 rms(prec ) = 0.15914E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9781 7.0255 3.3536 2.5664 2.1631 1.4940 1.0689 1.0689 1.1283 1.1283 0.9200 0.9200 0.8998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3042.57215283 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77664494 PAW double counting = 5887.04087008 -5825.58273262 entropy T*S EENTRO = 0.01436951 eigenvalues EBANDS = -566.40849929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35461656 eV energy without entropy = -91.36898608 energy(sigma->0) = -91.35940640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.2478103E-03 (-0.4280634E-05) number of electron 50.0000034 magnetization augmentation part 2.0599237 magnetization Broyden mixing: rms(total) = 0.11082E-02 rms(broyden)= 0.11078E-02 rms(prec ) = 0.13850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0251 7.2629 4.0603 2.5649 2.4654 1.7976 1.1574 1.1574 1.0802 1.0802 0.9162 0.9162 0.9335 0.9335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3042.52290813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77405524 PAW double counting = 5886.04329808 -5824.58481788 entropy T*S EENTRO = 0.01437415 eigenvalues EBANDS = -566.45574949 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35486437 eV energy without entropy = -91.36923852 energy(sigma->0) = -91.35965576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9654734E-04 (-0.1148058E-05) number of electron 50.0000034 magnetization augmentation part 2.0597408 magnetization Broyden mixing: rms(total) = 0.52929E-03 rms(broyden)= 0.52912E-03 rms(prec ) = 0.68908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0254 7.5954 4.3324 2.7350 2.4129 1.8955 1.0173 1.0173 1.1496 1.1496 0.9430 0.9936 0.9936 1.0603 1.0603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3042.53546583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77530348 PAW double counting = 5887.11458233 -5825.65659272 entropy T*S EENTRO = 0.01437378 eigenvalues EBANDS = -566.44404561 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35496092 eV energy without entropy = -91.36933470 energy(sigma->0) = -91.35975218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3229345E-04 (-0.9944616E-06) number of electron 50.0000034 magnetization augmentation part 2.0596035 magnetization Broyden mixing: rms(total) = 0.21054E-03 rms(broyden)= 0.20987E-03 rms(prec ) = 0.29708E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0173 7.7622 4.5247 2.6685 2.6685 1.7185 1.7185 0.9910 0.9910 1.1457 1.1457 1.1104 1.1104 0.9058 0.9058 0.8927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3042.54517029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77612207 PAW double counting = 5887.37834268 -5825.92046905 entropy T*S EENTRO = 0.01436849 eigenvalues EBANDS = -566.43507078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35499322 eV energy without entropy = -91.36936171 energy(sigma->0) = -91.35978271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.2020872E-04 (-0.4302775E-06) number of electron 50.0000034 magnetization augmentation part 2.0596308 magnetization Broyden mixing: rms(total) = 0.29638E-03 rms(broyden)= 0.29631E-03 rms(prec ) = 0.37320E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9951 7.8511 4.7151 2.7059 2.7059 1.9618 1.7219 1.0030 1.0030 1.1881 1.1881 1.1040 1.1040 0.9168 0.9168 0.9178 0.9178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3042.53628026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77561762 PAW double counting = 5887.27975014 -5825.82176134 entropy T*S EENTRO = 0.01436759 eigenvalues EBANDS = -566.44359083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35501342 eV energy without entropy = -91.36938101 energy(sigma->0) = -91.35980262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.4451480E-05 (-0.7707161E-07) number of electron 50.0000034 magnetization augmentation part 2.0596308 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.74173246 -Hartree energ DENC = -3042.53809291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77573122 PAW double counting = 5887.32553268 -5825.86754260 entropy T*S EENTRO = 0.01436860 eigenvalues EBANDS = -566.44189852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35501788 eV energy without entropy = -91.36938648 energy(sigma->0) = -91.35980741 -------------------------------------------------------------------------------------------------------- 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 -79.6938 2 -79.6995 3 -79.7274 4 -79.7387 5 -93.1408 6 -93.1347 7 -93.1649 8 -93.1490 9 -39.6864 10 -39.6618 11 -39.6919 12 -39.6371 13 -39.7015 14 -39.6985 15 -40.3638 16 -39.6789 17 -39.6691 18 -40.3734 E-fermi : -5.7274 XC(G=0): -2.5975 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3192 2.00000 2 -23.7949 2.00000 3 -23.7896 2.00000 4 -23.2429 2.00000 5 -14.2772 2.00000 6 -13.0686 2.00000 7 -13.0156 2.00000 8 -11.0469 2.00000 9 -10.2925 2.00000 10 -9.6705 2.00000 11 -9.4124 2.00000 12 -9.1846 2.00000 13 -9.1422 2.00000 14 -8.9823 2.00000 15 -8.7965 2.00000 16 -8.4815 2.00000 17 -8.1184 2.00000 18 -7.6940 2.00000 19 -7.6200 2.00000 20 -7.1538 2.00000 21 -6.9570 2.00000 22 -6.8415 2.00000 23 -6.2327 2.00206 24 -6.1818 2.00603 25 -5.8902 1.98707 26 0.1894 0.00000 27 0.3988 0.00000 28 0.4979 0.00000 29 0.5944 0.00000 30 0.7509 0.00000 31 1.2998 0.00000 32 1.4083 0.00000 33 1.5089 0.00000 34 1.5214 0.00000 35 1.7738 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3197 2.00000 2 -23.7953 2.00000 3 -23.7901 2.00000 4 -23.2434 2.00000 5 -14.2774 2.00000 6 -13.0690 2.00000 7 -13.0158 2.00000 8 -11.0475 2.00000 9 -10.2909 2.00000 10 -9.6727 2.00000 11 -9.4122 2.00000 12 -9.1856 2.00000 13 -9.1430 2.00000 14 -8.9827 2.00000 15 -8.7966 2.00000 16 -8.4821 2.00000 17 -8.1189 2.00000 18 -7.6947 2.00000 19 -7.6210 2.00000 20 -7.1551 2.00000 21 -6.9579 2.00000 22 -6.8425 2.00000 23 -6.2296 2.00221 24 -6.1816 2.00605 25 -5.8977 2.00406 26 0.3191 0.00000 27 0.3374 0.00000 28 0.5926 0.00000 29 0.6752 0.00000 30 0.7187 0.00000 31 0.9442 0.00000 32 1.4291 0.00000 33 1.4693 0.00000 34 1.6736 0.00000 35 1.7162 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.350E+02 0.187E+03 0.585E+02 0.359E+02 -.204E+03 -.668E+02 -.917E+00 0.168E+02 0.824E+01 -.441E-05 0.406E-03 0.389E-03 -.120E+03 -.418E+02 0.168E+03 0.122E+03 0.429E+02 -.187E+03 -.237E+01 -.113E+01 0.189E+02 0.207E-03 0.199E-03 -.587E-03 0.739E+02 0.553E+02 -.191E+03 -.697E+02 -.604E+02 0.210E+03 -.420E+01 0.507E+01 -.191E+02 -.173E-04 -.257E-04 0.697E-03 0.933E+02 -.156E+03 0.191E+02 -.106E+03 0.166E+03 -.277E+02 0.127E+02 -.100E+02 0.858E+01 -.140E-03 0.217E-03 -.680E-06 0.113E+03 0.140E+03 -.228E+02 -.116E+03 -.143E+03 0.229E+02 0.259E+01 0.229E+01 -.508E-01 -.101E-02 0.472E-03 0.110E-02 -.168E+03 0.780E+02 0.404E+02 0.171E+03 -.790E+02 -.403E+02 -.327E+01 0.100E+01 -.130E+00 0.802E-03 0.116E-02 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(eV) --------------------------------------------------- free energy TOTEN = -91.3550178757 eV energy without entropy= -91.3693864787 energy(sigma->0) = -91.35980741 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.975 0.005 4.216 2 1.236 2.973 0.005 4.214 3 1.237 2.970 0.005 4.212 4 1.236 2.974 0.005 4.215 5 0.673 0.956 0.305 1.933 6 0.672 0.956 0.306 1.934 7 0.673 0.956 0.305 1.935 8 0.672 0.955 0.304 1.931 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.157 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 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): 158.654 User time (sec): 157.822 System time (sec): 0.832 Elapsed time (sec): 158.821 Maximum memory used (kb): 886740. Average memory used (kb): N/A Minor page faults: 129145 Major page faults: 0 Voluntary context switches: 2836