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 21:37:46 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 0.470 0.224 0.484- 6 1.64 5 1.65 2 0.549 0.465 0.396- 8 1.63 6 1.66 3 0.331 0.362 0.670- 5 1.63 7 1.64 4 0.364 0.596 0.547- 7 1.69 8 1.70 5 0.333 0.229 0.576- 9 1.49 10 1.50 3 1.63 1 1.65 6 0.600 0.314 0.440- 12 1.50 11 1.51 1 1.64 2 1.66 7 0.293 0.521 0.680- 14 1.49 13 1.51 3 1.64 4 1.69 8 0.500 0.612 0.446- 17 1.46 16 1.50 2 1.63 4 1.70 9 0.332 0.109 0.665- 5 1.49 10 0.216 0.230 0.482- 5 1.50 11 0.666 0.238 0.327- 6 1.51 12 0.696 0.325 0.555- 6 1.50 13 0.142 0.521 0.694- 7 1.51 14 0.342 0.559 0.815- 7 1.49 15 0.340 0.811 0.413- 16 0.513 0.680 0.313- 8 1.50 17 0.595 0.677 0.534- 8 1.46 18 0.328 0.797 0.495- 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) 0.470054600 0.224129290 0.484187500 0.549290030 0.465267250 0.395943980 0.331345010 0.362010330 0.670190230 0.364265110 0.596231970 0.546961030 0.332619020 0.229125840 0.575657870 0.600139790 0.313843460 0.439648440 0.292549610 0.521297630 0.680204940 0.499643450 0.612024160 0.445722910 0.331971050 0.109307220 0.665035690 0.215602340 0.229884900 0.481553050 0.665586300 0.238058640 0.326939680 0.696136320 0.325044820 0.554889810 0.142392820 0.521482570 0.693985030 0.341904760 0.559382440 0.815334790 0.340111060 0.811123280 0.413176060 0.513411670 0.680442540 0.312759910 0.595462700 0.677222960 0.533900650 0.327600510 0.796638660 0.494966420 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) 0.47005460 0.22412929 0.48418750 0.54929003 0.46526725 0.39594398 0.33134501 0.36201033 0.67019023 0.36426511 0.59623197 0.54696103 0.33261902 0.22912584 0.57565787 0.60013979 0.31384346 0.43964844 0.29254961 0.52129763 0.68020494 0.49964345 0.61202416 0.44572291 0.33197105 0.10930722 0.66503569 0.21560234 0.22988490 0.48155305 0.66558630 0.23805864 0.32693968 0.69613632 0.32504482 0.55488981 0.14239282 0.52148257 0.69398503 0.34190476 0.55938244 0.81533479 0.34011106 0.81112328 0.41317606 0.51341167 0.68044254 0.31275991 0.59546270 0.67722296 0.53390065 0.32760051 0.79663866 0.49496642 position of ions in cartesian coordinates (Angst): 4.70054600 2.24129290 4.84187500 5.49290030 4.65267250 3.95943980 3.31345010 3.62010330 6.70190230 3.64265110 5.96231970 5.46961030 3.32619020 2.29125840 5.75657870 6.00139790 3.13843460 4.39648440 2.92549610 5.21297630 6.80204940 4.99643450 6.12024160 4.45722910 3.31971050 1.09307220 6.65035690 2.15602340 2.29884900 4.81553050 6.65586300 2.38058640 3.26939680 6.96136320 3.25044820 5.54889810 1.42392820 5.21482570 6.93985030 3.41904760 5.59382440 8.15334790 3.40111060 8.11123280 4.13176060 5.13411670 6.80442540 3.12759910 5.95462700 6.77222960 5.33900650 3.27600510 7.96638660 4.94966420 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1340 Maximum index for augmentation-charges 4067 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3702421E+03 (-0.1428762E+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 = 1089.25465252 -Hartree energ DENC = -2885.29887743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07148782 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00458681 eigenvalues EBANDS = -266.50542359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.24207050 eV energy without entropy = 370.24665731 energy(sigma->0) = 370.24359944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3669159E+03 (-0.3541910E+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 = 1089.25465252 -Hartree energ DENC = -2885.29887743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07148782 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00376889 eigenvalues EBANDS = -633.42966072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.32618907 eV energy without entropy = 3.32242018 energy(sigma->0) = 3.32493277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9877459E+02 (-0.9841773E+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 = 1089.25465252 -Hartree energ DENC = -2885.29887743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07148782 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01654339 eigenvalues EBANDS = -732.21702095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.44839666 eV energy without entropy = -95.46494005 energy(sigma->0) = -95.45391112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4630127E+01 (-0.4617354E+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 = 1089.25465252 -Hartree energ DENC = -2885.29887743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07148782 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02210024 eigenvalues EBANDS = -736.85270476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.07852362 eV energy without entropy = -100.10062386 energy(sigma->0) = -100.08589037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9284934E-01 (-0.9281827E-01) number of electron 49.9999940 magnetization augmentation part 2.6934496 magnetization Broyden mixing: rms(total) = 0.22304E+01 rms(broyden)= 0.22295E+01 rms(prec ) = 0.27364E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -2885.29887743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07148782 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02165539 eigenvalues EBANDS = -736.94510926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17137297 eV energy without entropy = -100.19302836 energy(sigma->0) = -100.17859143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8560745E+01 (-0.3071514E+01) number of electron 49.9999947 magnetization augmentation part 2.1217626 magnetization Broyden mixing: rms(total) = 0.11597E+01 rms(broyden)= 0.11593E+01 rms(prec ) = 0.12910E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1756 1.1756 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -2986.53557212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.76482920 PAW double counting = 3105.71849805 -3044.07138118 entropy T*S EENTRO = 0.02301473 eigenvalues EBANDS = -632.39982061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.61062822 eV energy without entropy = -91.63364295 energy(sigma->0) = -91.61829979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8130268E+00 (-0.1652127E+00) number of electron 49.9999948 magnetization augmentation part 2.0345809 magnetization Broyden mixing: rms(total) = 0.47491E+00 rms(broyden)= 0.47485E+00 rms(prec ) = 0.57968E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2656 1.1267 1.4045 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3012.00149877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.80666873 PAW double counting = 4720.78926210 -4659.24575777 entropy T*S EENTRO = 0.01912839 eigenvalues EBANDS = -608.05520782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79760143 eV energy without entropy = -90.81672982 energy(sigma->0) = -90.80397756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3676085E+00 (-0.5445848E-01) number of electron 49.9999948 magnetization augmentation part 2.0554318 magnetization Broyden mixing: rms(total) = 0.16481E+00 rms(broyden)= 0.16479E+00 rms(prec ) = 0.22567E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4625 2.1735 1.1071 1.1071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3027.30948671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.03811521 PAW double counting = 5435.42148862 -5373.87642864 entropy T*S EENTRO = 0.01623519 eigenvalues EBANDS = -593.60972029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42999289 eV energy without entropy = -90.44622809 energy(sigma->0) = -90.43540463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8613486E-01 (-0.1300124E-01) number of electron 49.9999948 magnetization augmentation part 2.0562630 magnetization Broyden mixing: rms(total) = 0.42941E-01 rms(broyden)= 0.42920E-01 rms(prec ) = 0.86919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5134 2.3827 1.0866 1.0866 1.4979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3043.31165344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02791016 PAW double counting = 5720.11012243 -5658.62052860 entropy T*S EENTRO = 0.01623176 eigenvalues EBANDS = -578.45574405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34385804 eV energy without entropy = -90.36008980 energy(sigma->0) = -90.34926862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.9870714E-02 (-0.3314396E-02) number of electron 49.9999948 magnetization augmentation part 2.0483803 magnetization Broyden mixing: rms(total) = 0.27862E-01 rms(broyden)= 0.27853E-01 rms(prec ) = 0.54431E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6695 2.5242 2.5242 0.9695 1.1648 1.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3051.75560470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36424862 PAW double counting = 5740.46909509 -5678.99191497 entropy T*S EENTRO = 0.01684076 eigenvalues EBANDS = -570.32645585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33398732 eV energy without entropy = -90.35082809 energy(sigma->0) = -90.33960091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4389909E-02 (-0.1156425E-02) number of electron 49.9999948 magnetization augmentation part 2.0547895 magnetization Broyden mixing: rms(total) = 0.17334E-01 rms(broyden)= 0.17325E-01 rms(prec ) = 0.32296E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 2.5321 2.3305 1.0397 1.0397 1.1367 1.1367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3054.72767096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33894818 PAW double counting = 5661.19930971 -5599.67935638 entropy T*S EENTRO = 0.01692477 eigenvalues EBANDS = -567.37633627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33837723 eV energy without entropy = -90.35530201 energy(sigma->0) = -90.34401882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1351573E-02 (-0.2345858E-03) number of electron 49.9999948 magnetization augmentation part 2.0516711 magnetization Broyden mixing: rms(total) = 0.92843E-02 rms(broyden)= 0.92816E-02 rms(prec ) = 0.22009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6686 3.1281 2.3947 1.8718 1.1421 1.1421 0.9080 1.0936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3056.69379585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42277275 PAW double counting = 5683.82125375 -5622.30761843 entropy T*S EENTRO = 0.01695017 eigenvalues EBANDS = -565.48909491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33972880 eV energy without entropy = -90.35667897 energy(sigma->0) = -90.34537886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.4866320E-02 (-0.3612705E-03) number of electron 49.9999948 magnetization augmentation part 2.0515066 magnetization Broyden mixing: rms(total) = 0.86758E-02 rms(broyden)= 0.86695E-02 rms(prec ) = 0.13888E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6139 3.3259 2.2607 2.2607 1.1351 1.1351 0.9459 0.9241 0.9241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3058.95771213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45009050 PAW double counting = 5677.36399084 -5615.83818485 entropy T*S EENTRO = 0.01688521 eigenvalues EBANDS = -563.26946841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34459512 eV energy without entropy = -90.36148033 energy(sigma->0) = -90.35022353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1383601E-02 (-0.5328921E-04) number of electron 49.9999948 magnetization augmentation part 2.0518590 magnetization Broyden mixing: rms(total) = 0.46291E-02 rms(broyden)= 0.46283E-02 rms(prec ) = 0.87201E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7101 4.2211 2.6115 2.1502 0.9763 0.9763 1.1117 1.1117 1.1160 1.1160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3059.28195119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45131431 PAW double counting = 5677.33647402 -5615.81180477 entropy T*S EENTRO = 0.01695157 eigenvalues EBANDS = -562.94676638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34597872 eV energy without entropy = -90.36293029 energy(sigma->0) = -90.35162925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.2857028E-02 (-0.9335221E-04) number of electron 49.9999948 magnetization augmentation part 2.0512953 magnetization Broyden mixing: rms(total) = 0.36951E-02 rms(broyden)= 0.36897E-02 rms(prec ) = 0.59502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8039 5.4535 2.7077 2.2617 1.4548 1.1007 1.1007 0.9529 0.9529 1.0272 1.0272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3059.74732485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45087351 PAW double counting = 5678.79282508 -5617.26994459 entropy T*S EENTRO = 0.01704133 eigenvalues EBANDS = -562.48210994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34883575 eV energy without entropy = -90.36587708 energy(sigma->0) = -90.35451619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.1430167E-02 (-0.1321874E-04) number of electron 49.9999948 magnetization augmentation part 2.0510570 magnetization Broyden mixing: rms(total) = 0.24585E-02 rms(broyden)= 0.24583E-02 rms(prec ) = 0.37710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8864 6.3061 2.7412 2.4570 1.8985 1.0810 1.0810 1.1168 1.1168 0.9321 1.0101 1.0101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3059.92473755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45198415 PAW double counting = 5680.50586314 -5618.98368081 entropy T*S EENTRO = 0.01702657 eigenvalues EBANDS = -562.30652513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35026592 eV energy without entropy = -90.36729249 energy(sigma->0) = -90.35594144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1153690E-02 (-0.2236527E-04) number of electron 49.9999948 magnetization augmentation part 2.0514695 magnetization Broyden mixing: rms(total) = 0.12201E-02 rms(broyden)= 0.12174E-02 rms(prec ) = 0.19150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9372 6.8546 3.1598 2.5939 1.9518 1.0596 1.0596 1.4039 1.1263 1.1263 0.9509 0.9799 0.9799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3059.91997407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44768915 PAW double counting = 5679.70834247 -5618.18590899 entropy T*S EENTRO = 0.01699822 eigenvalues EBANDS = -562.30837011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35141961 eV energy without entropy = -90.36841783 energy(sigma->0) = -90.35708568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4554613E-03 (-0.4421448E-05) number of electron 49.9999948 magnetization augmentation part 2.0514157 magnetization Broyden mixing: rms(total) = 0.12878E-02 rms(broyden)= 0.12876E-02 rms(prec ) = 0.16714E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9886 7.3202 3.8124 2.6459 2.1854 1.6313 1.0701 1.0701 1.0921 1.0921 1.0508 1.0508 0.9154 0.9154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3059.87641676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44539933 PAW double counting = 5679.99215787 -5618.46967338 entropy T*S EENTRO = 0.01701732 eigenvalues EBANDS = -562.35016316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35187507 eV energy without entropy = -90.36889239 energy(sigma->0) = -90.35754751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1373522E-03 (-0.1598894E-05) number of electron 49.9999948 magnetization augmentation part 2.0514830 magnetization Broyden mixing: rms(total) = 0.65670E-03 rms(broyden)= 0.65651E-03 rms(prec ) = 0.85052E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9831 7.5352 3.9937 2.5615 2.2992 1.6342 1.1083 1.1083 1.2165 1.2165 1.1072 1.1072 0.9806 0.9806 0.9140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3059.85150945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44382023 PAW double counting = 5679.57495913 -5618.05214145 entropy T*S EENTRO = 0.01702150 eigenvalues EBANDS = -562.37396609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35201242 eV energy without entropy = -90.36903392 energy(sigma->0) = -90.35768625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.6522161E-04 (-0.2342033E-05) number of electron 49.9999948 magnetization augmentation part 2.0514148 magnetization Broyden mixing: rms(total) = 0.45531E-03 rms(broyden)= 0.45441E-03 rms(prec ) = 0.60119E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9798 7.6943 4.3431 2.5967 2.5967 1.7697 1.1007 1.1007 1.3568 1.1489 1.1489 1.0766 1.0766 0.9369 0.9369 0.8134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3059.84884487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44401803 PAW double counting = 5679.77367222 -5618.25099657 entropy T*S EENTRO = 0.01701764 eigenvalues EBANDS = -562.37674781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35207764 eV energy without entropy = -90.36909528 energy(sigma->0) = -90.35775019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.2700686E-04 (-0.3024407E-06) number of electron 49.9999948 magnetization augmentation part 2.0513813 magnetization Broyden mixing: rms(total) = 0.36885E-03 rms(broyden)= 0.36883E-03 rms(prec ) = 0.46266E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9687 7.8167 4.5997 2.6817 2.6817 1.8554 1.6328 1.1117 1.1117 1.0531 1.0531 1.1152 1.1152 0.9203 0.9203 0.9152 0.9152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3059.85147018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44429637 PAW double counting = 5679.82750130 -5618.30478599 entropy T*S EENTRO = 0.01701909 eigenvalues EBANDS = -562.37446896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35210465 eV energy without entropy = -90.36912374 energy(sigma->0) = -90.35777768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.8910695E-05 (-0.1952162E-06) number of electron 49.9999948 magnetization augmentation part 2.0513813 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1089.25465252 -Hartree energ DENC = -3059.85448349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44447270 PAW double counting = 5679.80863348 -5618.28591790 entropy T*S EENTRO = 0.01702112 eigenvalues EBANDS = -562.37164319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35211356 eV energy without entropy = -90.36913468 energy(sigma->0) = -90.35778727 -------------------------------------------------------------------------------------------------------- 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 -79.5482 2 -79.7079 3 -79.6273 4 -79.6972 5 -93.0495 6 -93.1491 7 -93.3566 8 -93.3004 9 -39.5530 10 -39.5404 11 -39.6291 12 -39.5463 13 -39.7674 14 -39.7560 15 -40.0430 16 -39.7704 17 -39.6262 18 -40.2005 E-fermi : -5.6597 XC(G=0): -2.5973 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2323 2.00000 2 -23.7777 2.00000 3 -23.5950 2.00000 4 -23.1136 2.00000 5 -14.2302 2.00000 6 -13.0697 2.00000 7 -12.9096 2.00000 8 -10.9872 2.00000 9 -10.4006 2.00000 10 -9.7739 2.00000 11 -9.5327 2.00000 12 -9.2089 2.00000 13 -9.1532 2.00000 14 -8.8446 2.00000 15 -8.4673 2.00000 16 -8.4264 2.00000 17 -7.9976 2.00000 18 -7.4977 2.00000 19 -7.4531 2.00000 20 -7.1253 2.00000 21 -6.7869 2.00000 22 -6.5608 2.00000 23 -6.1470 2.00306 24 -6.0591 2.01613 25 -5.8191 1.97873 26 -0.1129 0.00000 27 0.1880 0.00000 28 0.3557 0.00000 29 0.6333 0.00000 30 0.6521 0.00000 31 1.1300 0.00000 32 1.3243 0.00000 33 1.3763 0.00000 34 1.5463 0.00000 35 1.7392 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2327 2.00000 2 -23.7783 2.00000 3 -23.5955 2.00000 4 -23.1141 2.00000 5 -14.2304 2.00000 6 -13.0700 2.00000 7 -12.9101 2.00000 8 -10.9878 2.00000 9 -10.3993 2.00000 10 -9.7747 2.00000 11 -9.5338 2.00000 12 -9.2093 2.00000 13 -9.1539 2.00000 14 -8.8448 2.00000 15 -8.4682 2.00000 16 -8.4266 2.00000 17 -7.9981 2.00000 18 -7.4986 2.00000 19 -7.4540 2.00000 20 -7.1265 2.00000 21 -6.7886 2.00000 22 -6.5621 2.00000 23 -6.1420 2.00341 24 -6.0599 2.01592 25 -5.8261 1.99568 26 -0.0911 0.00000 27 0.3616 0.00000 28 0.3753 0.00000 29 0.5556 0.00000 30 0.6649 0.00000 31 0.9592 0.00000 32 1.1810 0.00000 33 1.4036 0.00000 34 1.6302 0.00000 35 1.7104 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-204.12454 -0.16283 -0.13454 -0.64134 Local -1363.75728 -3490.57198 -1020.33394 140.77733 73.33893 1201.88543 n-local 13.77590 14.03529 16.09074 0.96976 1.57378 -1.00653 augment 7.73808 7.12558 7.67968 0.01751 -0.19045 0.86313 Kinetic 750.34112 734.89293 749.05169 0.99845 0.13758 26.33239 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.0864300 0.0595031 -8.8134649 -1.1597419 1.3437000 4.2442291 in kB -8.1493629 0.0953346 -14.1207337 -1.8581122 2.1528457 6.8000076 external PRESSURE = -7.3915873 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 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3.64265 5.96232 5.46961 -0.275280 -0.482995 0.317859 3.32619 2.29126 5.75658 0.086379 -0.417255 -0.299387 6.00140 3.13843 4.39648 0.060821 -0.112130 0.081486 2.92550 5.21298 6.80205 0.370330 -0.372510 -0.507423 4.99643 6.12024 4.45723 -0.209949 -0.056914 0.574730 3.31971 1.09307 6.65036 -0.013935 0.112469 -0.110285 2.15602 2.29885 4.81553 0.116554 0.005093 0.147303 6.65586 2.38059 3.26940 -0.208348 0.426495 0.123664 6.96136 3.25045 5.54890 -0.138077 0.065776 -0.145140 1.42393 5.21483 6.93985 0.235411 0.486347 -0.616941 3.41905 5.59382 8.15335 0.322723 0.464646 -0.245582 3.40111 8.11123 4.13176 -0.418221 0.037107 2.084985 5.13412 6.80443 3.12760 -0.946333 0.219945 0.273830 5.95463 6.77223 5.33901 0.486608 0.229173 0.398864 3.27601 7.96639 4.94966 0.261865 0.680569 -2.349685 ----------------------------------------------------------------------------------- total drift: -0.000786 0.013861 -0.018164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3521135617 eV energy without entropy= -90.3691346814 energy(sigma->0) = -90.35778727 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.970 0.005 4.212 2 1.237 2.974 0.005 4.217 3 1.237 2.981 0.005 4.223 4 1.233 2.943 0.004 4.180 5 0.671 0.955 0.307 1.932 6 0.669 0.944 0.297 1.910 7 0.667 0.929 0.285 1.882 8 0.670 0.938 0.295 1.903 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.151 11 0.149 0.001 0.000 0.150 12 0.150 0.001 0.000 0.151 13 0.149 0.001 0.000 0.150 14 0.152 0.001 0.000 0.152 15 0.145 0.001 0.000 0.146 16 0.149 0.001 0.000 0.150 17 0.157 0.001 0.000 0.158 18 0.141 0.001 0.000 0.142 -------------------------------------------------- tot 9.12 15.64 1.20 25.96 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 160.038 User time (sec): 159.283 System time (sec): 0.756 Elapsed time (sec): 160.171 Maximum memory used (kb): 892452. Average memory used (kb): N/A Minor page faults: 137041 Major page faults: 0 Voluntary context switches: 2148