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 2024.09.29 20:58:19 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 0.471 0.215 0.496- 5 1.63 6 1.65 2 0.562 0.450 0.398- 6 1.64 8 1.66 3 0.327 0.357 0.676- 7 1.63 5 1.67 4 0.366 0.588 0.540- 7 1.64 8 1.68 5 0.336 0.216 0.588- 9 1.48 10 1.49 1 1.63 3 1.67 6 0.604 0.298 0.444- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.295 0.517 0.669- 14 1.51 13 1.52 3 1.63 4 1.64 8 0.505 0.598 0.447- 17 1.49 16 1.50 2 1.66 4 1.68 9 0.343 0.106 0.686- 5 1.48 10 0.218 0.206 0.498- 5 1.49 11 0.658 0.226 0.326- 6 1.49 12 0.704 0.306 0.555- 6 1.49 13 0.144 0.532 0.663- 7 1.52 14 0.346 0.572 0.801- 7 1.51 15 0.322 0.888 0.412- 16 0.495 0.675 0.319- 8 1.50 17 0.608 0.665 0.532- 8 1.49 18 0.305 0.858 0.481- 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) 0.471413740 0.215262470 0.496041290 0.562407520 0.450239340 0.398458320 0.326789050 0.357103610 0.676058640 0.366351800 0.588184430 0.540327660 0.336376330 0.215836210 0.587508760 0.604103900 0.298364180 0.444054180 0.294794650 0.517087840 0.669313900 0.505436480 0.597915400 0.447174230 0.343199950 0.105589690 0.685725250 0.218117820 0.206228090 0.498024240 0.658340460 0.226123870 0.326085480 0.703700220 0.305627740 0.555198140 0.144051170 0.531535470 0.662773680 0.345957360 0.571915480 0.800660490 0.321851700 0.887532670 0.411758840 0.494555050 0.675329420 0.319256030 0.607864310 0.664670480 0.531649300 0.304774640 0.857971550 0.480989580 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) 0.47141374 0.21526247 0.49604129 0.56240752 0.45023934 0.39845832 0.32678905 0.35710361 0.67605864 0.36635180 0.58818443 0.54032766 0.33637633 0.21583621 0.58750876 0.60410390 0.29836418 0.44405418 0.29479465 0.51708784 0.66931390 0.50543648 0.59791540 0.44717423 0.34319995 0.10558969 0.68572525 0.21811782 0.20622809 0.49802424 0.65834046 0.22612387 0.32608548 0.70370022 0.30562774 0.55519814 0.14405117 0.53153547 0.66277368 0.34595736 0.57191548 0.80066049 0.32185170 0.88753267 0.41175884 0.49455505 0.67532942 0.31925603 0.60786431 0.66467048 0.53164930 0.30477464 0.85797155 0.48098958 position of ions in cartesian coordinates (Angst): 4.71413740 2.15262470 4.96041290 5.62407520 4.50239340 3.98458320 3.26789050 3.57103610 6.76058640 3.66351800 5.88184430 5.40327660 3.36376330 2.15836210 5.87508760 6.04103900 2.98364180 4.44054180 2.94794650 5.17087840 6.69313900 5.05436480 5.97915400 4.47174230 3.43199950 1.05589690 6.85725250 2.18117820 2.06228090 4.98024240 6.58340460 2.26123870 3.26085480 7.03700220 3.05627740 5.55198140 1.44051170 5.31535470 6.62773680 3.45957360 5.71915480 8.00660490 3.21851700 8.87532670 4.11758840 4.94555050 6.75329420 3.19256030 6.07864310 6.64670480 5.31649300 3.04774640 8.57971550 4.80989580 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1336 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 : 624 total energy-change (2. order) : 0.3721472E+03 (-0.1426934E+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 = 1052.10809366 -Hartree energ DENC = -2846.50855676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91313608 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01941441 eigenvalues EBANDS = -266.10969741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.14720798 eV energy without entropy = 372.12779357 energy(sigma->0) = 372.14073651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3698968E+03 (-0.3575044E+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 = 1052.10809366 -Hartree energ DENC = -2846.50855676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91313608 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00485337 eigenvalues EBANDS = -635.99196981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.25037453 eV energy without entropy = 2.24552116 energy(sigma->0) = 2.24875674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9866050E+02 (-0.9832912E+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 = 1052.10809366 -Hartree energ DENC = -2846.50855676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91313608 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01362693 eigenvalues EBANDS = -734.66124706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.41012916 eV energy without entropy = -96.42375609 energy(sigma->0) = -96.41467147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4565028E+01 (-0.4554128E+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 = 1052.10809366 -Hartree energ DENC = -2846.50855676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91313608 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01585707 eigenvalues EBANDS = -739.22850478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.97515673 eV energy without entropy = -100.99101380 energy(sigma->0) = -100.98044242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9159394E-01 (-0.9154183E-01) number of electron 49.9999956 magnetization augmentation part 2.6954066 magnetization Broyden mixing: rms(total) = 0.22460E+01 rms(broyden)= 0.22451E+01 rms(prec ) = 0.27497E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -2846.50855676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91313608 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01566016 eigenvalues EBANDS = -739.31990181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.06675068 eV energy without entropy = -101.08241083 energy(sigma->0) = -101.07197073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8582226E+01 (-0.3081373E+01) number of electron 49.9999960 magnetization augmentation part 2.1246859 magnetization Broyden mixing: rms(total) = 0.11740E+01 rms(broyden)= 0.11737E+01 rms(prec ) = 0.13053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1808 1.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -2947.57653517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.70752563 PAW double counting = 3126.65802169 -3065.02490906 entropy T*S EENTRO = 0.01663202 eigenvalues EBANDS = -635.00850435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.48452438 eV energy without entropy = -92.50115640 energy(sigma->0) = -92.49006839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8325082E+00 (-0.1722021E+00) number of electron 49.9999960 magnetization augmentation part 2.0389397 magnetization Broyden mixing: rms(total) = 0.47728E+00 rms(broyden)= 0.47721E+00 rms(prec ) = 0.58070E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2726 1.1204 1.4248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -2972.99562110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.82503311 PAW double counting = 4783.56145242 -4722.03879111 entropy T*S EENTRO = 0.01548082 eigenvalues EBANDS = -610.76281522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65201623 eV energy without entropy = -91.66749705 energy(sigma->0) = -91.65717650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3680517E+00 (-0.5576203E-01) number of electron 49.9999961 magnetization augmentation part 2.0592611 magnetization Broyden mixing: rms(total) = 0.16308E+00 rms(broyden)= 0.16307E+00 rms(prec ) = 0.22155E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4676 2.1834 1.1096 1.1096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -2988.12273319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.10314853 PAW double counting = 5528.06003128 -5466.54100151 entropy T*S EENTRO = 0.01424287 eigenvalues EBANDS = -596.54089737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28396453 eV energy without entropy = -91.29820740 energy(sigma->0) = -91.28871216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8025284E-01 (-0.1272563E-01) number of electron 49.9999961 magnetization augmentation part 2.0603580 magnetization Broyden mixing: rms(total) = 0.42283E-01 rms(broyden)= 0.42261E-01 rms(prec ) = 0.84572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 2.4026 1.0919 1.0919 1.5715 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -3003.74950066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10093414 PAW double counting = 5815.10409254 -5753.63996206 entropy T*S EENTRO = 0.01411444 eigenvalues EBANDS = -581.77663494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20371170 eV energy without entropy = -91.21782613 energy(sigma->0) = -91.20841651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8450304E-02 (-0.3582913E-02) number of electron 49.9999961 magnetization augmentation part 2.0513666 magnetization Broyden mixing: rms(total) = 0.28210E-01 rms(broyden)= 0.28200E-01 rms(prec ) = 0.52644E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6668 2.5184 2.5184 0.9657 1.1657 1.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -3012.56785972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45510052 PAW double counting = 5833.34506435 -5771.89386016 entropy T*S EENTRO = 0.01439904 eigenvalues EBANDS = -573.29135029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19526139 eV energy without entropy = -91.20966043 energy(sigma->0) = -91.20006107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4821922E-02 (-0.1263087E-02) number of electron 49.9999961 magnetization augmentation part 2.0588994 magnetization Broyden mixing: rms(total) = 0.16950E-01 rms(broyden)= 0.16941E-01 rms(prec ) = 0.31088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5651 2.5501 2.3727 0.9558 1.2162 1.1479 1.1479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -3014.77463662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39516893 PAW double counting = 5750.27923887 -5688.78271549 entropy T*S EENTRO = 0.01453395 eigenvalues EBANDS = -571.07491781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20008331 eV energy without entropy = -91.21461727 energy(sigma->0) = -91.20492796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1775024E-02 (-0.1982808E-03) number of electron 49.9999961 magnetization augmentation part 2.0567623 magnetization Broyden mixing: rms(total) = 0.96955E-02 rms(broyden)= 0.96944E-02 rms(prec ) = 0.20533E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7456 3.3974 2.4496 2.0747 1.1455 1.1455 0.9258 1.0804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -3016.93271682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48299953 PAW double counting = 5772.30988838 -5710.81813996 entropy T*S EENTRO = 0.01442708 eigenvalues EBANDS = -569.00156141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20185834 eV energy without entropy = -91.21628542 energy(sigma->0) = -91.20666736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.4640660E-02 (-0.3419092E-03) number of electron 49.9999961 magnetization augmentation part 2.0544511 magnetization Broyden mixing: rms(total) = 0.75068E-02 rms(broyden)= 0.75009E-02 rms(prec ) = 0.11915E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6556 3.5662 2.3120 2.3120 1.1412 1.1412 0.9568 0.9078 0.9078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -3019.32818893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52487778 PAW double counting = 5777.16223908 -5715.66490163 entropy T*S EENTRO = 0.01427064 eigenvalues EBANDS = -566.65804079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20649900 eV energy without entropy = -91.22076963 energy(sigma->0) = -91.21125588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1096518E-02 (-0.4077875E-04) number of electron 49.9999961 magnetization augmentation part 2.0552607 magnetization Broyden mixing: rms(total) = 0.42389E-02 rms(broyden)= 0.42383E-02 rms(prec ) = 0.79871E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7210 4.2000 2.4097 2.4097 1.1449 1.1449 0.9349 0.9349 1.1550 1.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -3019.45267638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52000302 PAW double counting = 5773.93226016 -5712.43403666 entropy T*S EENTRO = 0.01435305 eigenvalues EBANDS = -566.53074356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.20759551 eV energy without entropy = -91.22194856 energy(sigma->0) = -91.21237986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2832212E-02 (-0.1068441E-03) number of electron 49.9999961 magnetization augmentation part 2.0558500 magnetization Broyden mixing: rms(total) = 0.44355E-02 rms(broyden)= 0.44311E-02 rms(prec ) = 0.65046E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8212 5.5516 2.7105 2.2246 1.5678 1.1113 1.1113 0.9337 0.9337 1.0338 1.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -3019.77097116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51472402 PAW double counting = 5773.37336664 -5711.87630671 entropy T*S EENTRO = 0.01444661 eigenvalues EBANDS = -566.20893199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21042773 eV energy without entropy = -91.22487434 energy(sigma->0) = -91.21524326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.9401338E-03 (-0.1873794E-04) number of electron 49.9999961 magnetization augmentation part 2.0552930 magnetization Broyden mixing: rms(total) = 0.24273E-02 rms(broyden)= 0.24267E-02 rms(prec ) = 0.37096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8856 6.2412 2.7872 2.4178 1.9514 1.1338 1.1338 0.9419 1.0074 1.0074 1.0597 1.0597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -3019.90303055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51483560 PAW double counting = 5773.48468459 -5711.98872154 entropy T*S EENTRO = 0.01439345 eigenvalues EBANDS = -566.07677428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21136786 eV energy without entropy = -91.22576131 energy(sigma->0) = -91.21616568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1029243E-02 (-0.1964955E-04) number of electron 49.9999961 magnetization augmentation part 2.0555780 magnetization Broyden mixing: rms(total) = 0.96796E-03 rms(broyden)= 0.96542E-03 rms(prec ) = 0.15892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9763 7.1065 3.3346 2.5653 2.0688 1.0564 1.0564 1.4284 1.1179 1.1179 0.9230 0.9705 0.9705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -3019.90474056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51089312 PAW double counting = 5772.87851080 -5711.38169790 entropy T*S EENTRO = 0.01435897 eigenvalues EBANDS = -566.07296640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21239710 eV energy without entropy = -91.22675607 energy(sigma->0) = -91.21718343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.4356645E-03 (-0.6395752E-05) number of electron 49.9999961 magnetization augmentation part 2.0553950 magnetization Broyden mixing: rms(total) = 0.15650E-02 rms(broyden)= 0.15646E-02 rms(prec ) = 0.19935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9589 7.2567 3.7120 2.5747 2.2678 1.6198 1.0427 1.0427 1.0877 1.0877 1.0182 1.0182 0.9132 0.8248 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -3019.88582070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51031629 PAW double counting = 5773.90010388 -5712.40327128 entropy T*S EENTRO = 0.01434347 eigenvalues EBANDS = -566.09174929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21283277 eV energy without entropy = -91.22717624 energy(sigma->0) = -91.21761392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1193276E-03 (-0.8571972E-06) number of electron 49.9999961 magnetization augmentation part 2.0554236 magnetization Broyden mixing: rms(total) = 0.96473E-03 rms(broyden)= 0.96470E-03 rms(prec ) = 0.12308E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0433 7.6799 4.3452 2.5807 2.5807 1.8948 1.1100 1.1100 1.1299 1.1299 1.1837 0.9860 0.9860 0.9443 0.9443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -3019.85796766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50882225 PAW double counting = 5773.41400559 -5711.91704740 entropy T*S EENTRO = 0.01435910 eigenvalues EBANDS = -566.11836884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21295209 eV energy without entropy = -91.22731120 energy(sigma->0) = -91.21773846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.7258960E-04 (-0.5083623E-05) number of electron 49.9999961 magnetization augmentation part 2.0553343 magnetization Broyden mixing: rms(total) = 0.75505E-03 rms(broyden)= 0.75362E-03 rms(prec ) = 0.95673E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9384 7.6671 4.3650 2.5875 2.5875 1.8568 1.1090 1.1090 1.3002 1.1232 1.1232 0.9404 0.9404 0.9306 0.9306 0.5054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -3019.85756051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50925978 PAW double counting = 5773.69114534 -5712.19449737 entropy T*S EENTRO = 0.01438143 eigenvalues EBANDS = -566.11899822 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21302468 eV energy without entropy = -91.22740612 energy(sigma->0) = -91.21781850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.6937590E-05 (-0.4827099E-06) number of electron 49.9999961 magnetization augmentation part 2.0553343 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.10809366 -Hartree energ DENC = -3019.85609636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50909060 PAW double counting = 5773.54769526 -5712.05091561 entropy T*S EENTRO = 0.01437053 eigenvalues EBANDS = -566.12042090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21303162 eV energy without entropy = -91.22740215 energy(sigma->0) = -91.21782180 -------------------------------------------------------------------------------------------------------- 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 -79.7146 2 -79.7755 3 -79.5991 4 -79.8769 5 -93.1460 6 -93.1787 7 -93.1369 8 -93.3450 9 -39.7350 10 -39.7142 11 -39.7227 12 -39.6429 13 -39.4962 14 -39.4794 15 -40.3237 16 -39.7752 17 -39.6198 18 -40.3343 E-fermi : -5.6862 XC(G=0): -2.6057 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3059 2.00000 2 -23.8474 2.00000 3 -23.7397 2.00000 4 -23.2394 2.00000 5 -14.2751 2.00000 6 -13.0941 2.00000 7 -13.0000 2.00000 8 -11.0762 2.00000 9 -10.2774 2.00000 10 -9.6401 2.00000 11 -9.3976 2.00000 12 -9.1707 2.00000 13 -9.0879 2.00000 14 -9.0066 2.00000 15 -8.7695 2.00000 16 -8.4558 2.00000 17 -8.1370 2.00000 18 -7.7363 2.00000 19 -7.6103 2.00000 20 -7.1748 2.00000 21 -6.9338 2.00000 22 -6.8702 2.00000 23 -6.2177 2.00111 24 -6.1350 2.00672 25 -5.8473 1.98298 26 0.1834 0.00000 27 0.2768 0.00000 28 0.4953 0.00000 29 0.5528 0.00000 30 0.7263 0.00000 31 1.2643 0.00000 32 1.4413 0.00000 33 1.4819 0.00000 34 1.5207 0.00000 35 1.7640 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3064 2.00000 2 -23.8478 2.00000 3 -23.7402 2.00000 4 -23.2399 2.00000 5 -14.2753 2.00000 6 -13.0945 2.00000 7 -13.0003 2.00000 8 -11.0767 2.00000 9 -10.2757 2.00000 10 -9.6422 2.00000 11 -9.3975 2.00000 12 -9.1718 2.00000 13 -9.0887 2.00000 14 -9.0070 2.00000 15 -8.7693 2.00000 16 -8.4565 2.00000 17 -8.1373 2.00000 18 -7.7372 2.00000 19 -7.6114 2.00000 20 -7.1762 2.00000 21 -6.9347 2.00000 22 -6.8711 2.00000 23 -6.2182 2.00110 24 -6.1305 2.00734 25 -5.8557 2.00249 26 0.2306 0.00000 27 0.3209 0.00000 28 0.5407 0.00000 29 0.6661 0.00000 30 0.7392 0.00000 31 0.8808 0.00000 32 1.4013 0.00000 33 1.4836 0.00000 34 1.6123 0.00000 35 1.7468 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3063 2.00000 2 -23.8480 2.00000 3 -23.7401 2.00000 4 -23.2399 2.00000 5 -14.2748 2.00000 6 -13.0960 2.00000 7 -13.0004 2.00000 8 -11.0755 2.00000 9 -10.2565 2.00000 10 -9.6146 2.00000 11 -9.4678 2.00000 12 -9.2546 2.00000 13 -9.1003 2.00000 14 -8.9412 2.00000 15 -8.6849 2.00000 16 -8.4565 2.00000 17 -8.1596 2.00000 18 -7.7407 2.00000 19 -7.6108 2.00000 20 -7.1741 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------------------------------------------------------------------------------------- Total -4.6495266 -2.9314670 -5.3334062 -0.3605210 -0.5368730 1.2759343 in kB -7.4493662 -4.6967300 -8.5450626 -0.5776186 -0.8601658 2.0442730 external PRESSURE = -6.8970529 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 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0.208E-03 -.221E-03 -.394E+02 -.324E+02 -.189E+02 0.416E+02 0.338E+02 0.208E+02 -.219E+01 -.145E+01 -.178E+01 0.154E-03 0.144E-03 0.824E-04 0.158E+02 -.222E+01 -.120E+02 -.167E+02 0.638E+00 0.157E+02 0.107E+01 0.185E+01 -.427E+01 0.827E-04 0.102E-03 0.874E-04 ----------------------------------------------------------------------------------------------- 0.294E+01 -.736E+01 -.132E+02 -.711E-14 -.130E-13 0.444E-13 -.295E+01 0.735E+01 0.132E+02 0.788E-03 -.268E-02 0.171E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71414 2.15262 4.96041 0.342618 0.021856 -0.212367 5.62408 4.50239 3.98458 -0.320282 0.319543 0.171280 3.26789 3.57104 6.76059 0.188967 -0.849108 -0.418525 3.66352 5.88184 5.40328 0.640005 0.094709 -0.872783 3.36376 2.15836 5.87509 -0.170089 0.633933 0.474160 6.04104 2.98364 4.44054 -0.091001 -0.256638 0.159517 2.94795 5.17088 6.69314 -0.557804 0.049621 0.777999 5.05436 5.97915 4.47174 0.106094 -0.048515 0.186598 3.43200 1.05590 6.85725 -0.005636 -0.117849 0.037225 2.18118 2.06228 4.98024 -0.041093 -0.033461 -0.028809 6.58340 2.26124 3.26085 -0.025704 0.063086 0.005818 7.03700 3.05628 5.55198 -0.039001 0.005018 -0.046809 1.44051 5.31535 6.62774 0.461472 0.168024 -0.187524 3.45957 5.71915 8.00660 -0.042994 0.047964 -0.454122 3.21852 8.87533 4.11759 -0.150291 -0.209111 0.585333 4.94555 6.75329 3.19256 -0.479845 -0.122520 0.293512 6.07864 6.64670 5.31649 0.050042 -0.035984 0.126190 3.04775 8.57972 4.80990 0.134542 0.269433 -0.596696 ----------------------------------------------------------------------------------- total drift: -0.009618 -0.015915 0.022381 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2130316219 eV energy without entropy= -91.2274021539 energy(sigma->0) = -91.21782180 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.978 0.005 4.218 2 1.237 2.968 0.005 4.210 3 1.237 2.967 0.005 4.209 4 1.235 2.962 0.005 4.202 5 0.673 0.953 0.301 1.927 6 0.671 0.954 0.304 1.929 7 0.670 0.950 0.310 1.930 8 0.668 0.932 0.285 1.886 9 0.153 0.001 0.000 0.154 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 0.149 0.001 0.000 0.150 14 0.149 0.001 0.000 0.150 15 0.153 0.001 0.000 0.154 16 0.150 0.001 0.000 0.150 17 0.153 0.001 0.000 0.153 18 0.153 0.001 0.000 0.154 -------------------------------------------------- tot 9.14 15.67 1.22 26.03 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 156.623 User time (sec): 155.807 System time (sec): 0.816 Elapsed time (sec): 156.823 Maximum memory used (kb): 886320. Average memory used (kb): N/A Minor page faults: 166212 Major page faults: 0 Voluntary context switches: 2303