vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 05:49:27 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.216 0.494- 5 1.64 6 1.65 2 0.569 0.452 0.402- 6 1.64 8 1.65 3 0.323 0.349 0.677- 7 1.64 5 1.65 4 0.375 0.578 0.543- 7 1.64 8 1.65 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.298 0.445- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.300 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.64 8 0.511 0.597 0.452- 16 1.48 17 1.49 2 1.65 4 1.65 9 0.335 0.097 0.671- 5 1.48 10 0.218 0.212 0.487- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.705 0.301 0.556- 6 1.49 13 0.154 0.542 0.659- 7 1.49 14 0.357 0.568 0.799- 7 1.49 15 0.318 0.909 0.429- 18 0.75 16 0.474 0.675 0.332- 8 1.48 17 0.615 0.666 0.534- 8 1.49 18 0.285 0.857 0.471- 15 0.75 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) 0.471845390 0.215815110 0.493991190 0.569282340 0.451784680 0.402235820 0.322909530 0.349374900 0.676993870 0.375105570 0.578070800 0.543424680 0.333400220 0.215026010 0.581678670 0.605931530 0.297561190 0.444638180 0.299604910 0.512025480 0.673179890 0.511346210 0.597347440 0.452472190 0.335008020 0.096744870 0.671427980 0.218310190 0.212354460 0.486886260 0.659412450 0.229162380 0.324314000 0.704939200 0.300811250 0.556036700 0.154432410 0.541793230 0.659483030 0.356731960 0.568232060 0.798515660 0.317886050 0.908872470 0.428507430 0.474151000 0.674543020 0.331530870 0.615082900 0.666373460 0.534360020 0.284706220 0.856625140 0.471381210 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) 0.47184539 0.21581511 0.49399119 0.56928234 0.45178468 0.40223582 0.32290953 0.34937490 0.67699387 0.37510557 0.57807080 0.54342468 0.33340022 0.21502601 0.58167867 0.60593153 0.29756119 0.44463818 0.29960491 0.51202548 0.67317989 0.51134621 0.59734744 0.45247219 0.33500802 0.09674487 0.67142798 0.21831019 0.21235446 0.48688626 0.65941245 0.22916238 0.32431400 0.70493920 0.30081125 0.55603670 0.15443241 0.54179323 0.65948303 0.35673196 0.56823206 0.79851566 0.31788605 0.90887247 0.42850743 0.47415100 0.67454302 0.33153087 0.61508290 0.66637346 0.53436002 0.28470622 0.85662514 0.47138121 position of ions in cartesian coordinates (Angst): 4.71845390 2.15815110 4.93991190 5.69282340 4.51784680 4.02235820 3.22909530 3.49374900 6.76993870 3.75105570 5.78070800 5.43424680 3.33400220 2.15026010 5.81678670 6.05931530 2.97561190 4.44638180 2.99604910 5.12025480 6.73179890 5.11346210 5.97347440 4.52472190 3.35008020 0.96744870 6.71427980 2.18310190 2.12354460 4.86886260 6.59412450 2.29162380 3.24314000 7.04939200 3.00811250 5.56036700 1.54432410 5.41793230 6.59483030 3.56731960 5.68232060 7.98515660 3.17886050 9.08872470 4.28507430 4.74151000 6.74543020 3.31530870 6.15082900 6.66373460 5.34360020 2.84706220 8.56625140 4.71381210 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1338 Maximum index for augmentation-charges 4066 (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) : 0.3739888E+03 (-0.1428012E+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 = 1067.17965555 -Hartree energ DENC = -2858.84437567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04151614 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01982194 eigenvalues EBANDS = -267.13267920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.98875675 eV energy without entropy = 373.96893481 energy(sigma->0) = 373.98214944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707394E+03 (-0.3580756E+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 = 1067.17965555 -Hartree energ DENC = -2858.84437567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04151614 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00147084 eigenvalues EBANDS = -637.85371143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24937342 eV energy without entropy = 3.24790258 energy(sigma->0) = 3.24888314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9997478E+02 (-0.9964436E+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 = 1067.17965555 -Hartree energ DENC = -2858.84437567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04151614 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01453764 eigenvalues EBANDS = -737.84156121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.72540956 eV energy without entropy = -96.73994720 energy(sigma->0) = -96.73025544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4532674E+01 (-0.4522153E+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 = 1067.17965555 -Hartree energ DENC = -2858.84437567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04151614 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01819824 eigenvalues EBANDS = -742.37789584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25808359 eV energy without entropy = -101.27628183 energy(sigma->0) = -101.26414967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8885662E-01 (-0.8881512E-01) number of electron 49.9999960 magnetization augmentation part 2.7012029 magnetization Broyden mixing: rms(total) = 0.22687E+01 rms(broyden)= 0.22678E+01 rms(prec ) = 0.27724E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -2858.84437567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04151614 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01783443 eigenvalues EBANDS = -742.46638866 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34694021 eV energy without entropy = -101.36477464 energy(sigma->0) = -101.35288502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) : 0.8671216E+01 (-0.3100992E+01) number of electron 49.9999964 magnetization augmentation part 2.1318654 magnetization Broyden mixing: rms(total) = 0.11899E+01 rms(broyden)= 0.11896E+01 rms(prec ) = 0.13222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1874 1.1874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -2960.89911913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88300428 PAW double counting = 3154.38710797 -3092.77971909 entropy T*S EENTRO = 0.01801851 eigenvalues EBANDS = -637.09982336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67572409 eV energy without entropy = -92.69374260 energy(sigma->0) = -92.68173026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8665312E+00 (-0.1718317E+00) number of electron 49.9999965 magnetization augmentation part 2.0463317 magnetization Broyden mixing: rms(total) = 0.47939E+00 rms(broyden)= 0.47933E+00 rms(prec ) = 0.58310E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 1.1128 1.4385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -2987.19002769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05944364 PAW double counting = 4866.18411811 -4804.70039662 entropy T*S EENTRO = 0.01578178 eigenvalues EBANDS = -611.99291885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80919289 eV energy without entropy = -91.82497467 energy(sigma->0) = -91.81445348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3754215E+00 (-0.5424803E-01) number of electron 49.9999965 magnetization augmentation part 2.0650161 magnetization Broyden mixing: rms(total) = 0.16286E+00 rms(broyden)= 0.16285E+00 rms(prec ) = 0.22174E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1951 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3002.82091745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36463634 PAW double counting = 5634.53384407 -5573.06238876 entropy T*S EENTRO = 0.01438627 eigenvalues EBANDS = -597.27813860 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43377138 eV energy without entropy = -91.44815765 energy(sigma->0) = -91.43856681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8144820E-01 (-0.1313652E-01) number of electron 49.9999965 magnetization augmentation part 2.0672147 magnetization Broyden mixing: rms(total) = 0.42287E-01 rms(broyden)= 0.42266E-01 rms(prec ) = 0.85038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5769 2.4341 1.0960 1.0960 1.6816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3018.56246795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36952245 PAW double counting = 5935.49457137 -5874.07616002 entropy T*S EENTRO = 0.01437029 eigenvalues EBANDS = -582.40696606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35232318 eV energy without entropy = -91.36669347 energy(sigma->0) = -91.35711328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8248640E-02 (-0.4429215E-02) number of electron 49.9999966 magnetization augmentation part 2.0566331 magnetization Broyden mixing: rms(total) = 0.29976E-01 rms(broyden)= 0.29964E-01 rms(prec ) = 0.52829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6435 2.4758 2.4758 0.9482 1.1588 1.1588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3028.36796952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75449477 PAW double counting = 5947.18710552 -5885.78373231 entropy T*S EENTRO = 0.01475040 eigenvalues EBANDS = -572.96353014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34407454 eV energy without entropy = -91.35882494 energy(sigma->0) = -91.34899134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4438565E-02 (-0.1210037E-02) number of electron 49.9999966 magnetization augmentation part 2.0636302 magnetization Broyden mixing: rms(total) = 0.13520E-01 rms(broyden)= 0.13512E-01 rms(prec ) = 0.29327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6523 2.7883 1.9256 1.9256 0.9514 1.1614 1.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3029.59828382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66579899 PAW double counting = 5869.32702724 -5807.87755272 entropy T*S EENTRO = 0.01468409 eigenvalues EBANDS = -571.69499364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34851311 eV energy without entropy = -91.36319720 energy(sigma->0) = -91.35340780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3152378E-02 (-0.2829156E-03) number of electron 49.9999966 magnetization augmentation part 2.0640749 magnetization Broyden mixing: rms(total) = 0.10681E-01 rms(broyden)= 0.10680E-01 rms(prec ) = 0.18973E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7674 3.5587 2.5303 2.0208 1.1463 1.1463 0.9848 0.9848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3032.58796647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76382163 PAW double counting = 5885.20232797 -5823.74970133 entropy T*S EENTRO = 0.01464463 eigenvalues EBANDS = -568.80959867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35166549 eV energy without entropy = -91.36631012 energy(sigma->0) = -91.35654703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3481954E-02 (-0.1288942E-03) number of electron 49.9999966 magnetization augmentation part 2.0620337 magnetization Broyden mixing: rms(total) = 0.44198E-02 rms(broyden)= 0.44174E-02 rms(prec ) = 0.89849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8382 4.1994 2.5231 2.1604 1.4659 0.9468 1.0684 1.1707 1.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3034.15741790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77764160 PAW double counting = 5884.51946989 -5823.06719438 entropy T*S EENTRO = 0.01468562 eigenvalues EBANDS = -567.25713901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35514744 eV energy without entropy = -91.36983306 energy(sigma->0) = -91.36004264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3513966E-02 (-0.7888614E-04) number of electron 49.9999966 magnetization augmentation part 2.0614495 magnetization Broyden mixing: rms(total) = 0.36720E-02 rms(broyden)= 0.36692E-02 rms(prec ) = 0.58609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8846 5.3522 2.6403 2.2924 1.4752 0.9211 1.0814 1.0814 1.0588 1.0588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3034.80051034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78335312 PAW double counting = 5890.82770018 -5829.37697216 entropy T*S EENTRO = 0.01472714 eigenvalues EBANDS = -566.62176610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35866141 eV energy without entropy = -91.37338854 energy(sigma->0) = -91.36357045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1047822E-02 (-0.1286235E-04) number of electron 49.9999966 magnetization augmentation part 2.0610279 magnetization Broyden mixing: rms(total) = 0.34106E-02 rms(broyden)= 0.34102E-02 rms(prec ) = 0.49161E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9583 6.0450 2.7859 2.2513 1.9132 0.9493 0.9493 1.1305 1.1305 1.2142 1.2142 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3034.97489878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78810757 PAW double counting = 5892.65289451 -5831.20348724 entropy T*S EENTRO = 0.01470779 eigenvalues EBANDS = -566.45183981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35970923 eV energy without entropy = -91.37441701 energy(sigma->0) = -91.36461182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.1474454E-02 (-0.4174796E-04) number of electron 49.9999966 magnetization augmentation part 2.0620931 magnetization Broyden mixing: rms(total) = 0.22036E-02 rms(broyden)= 0.22005E-02 rms(prec ) = 0.30991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0151 6.9001 3.2044 2.5549 1.9778 1.1601 1.1601 0.9557 0.9557 1.2102 1.0436 1.0436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3034.85736456 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77542907 PAW double counting = 5886.67694237 -5825.22504037 entropy T*S EENTRO = 0.01467268 eigenvalues EBANDS = -566.56062962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36118368 eV energy without entropy = -91.37585636 energy(sigma->0) = -91.36607457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.3871862E-03 (-0.8292809E-05) number of electron 49.9999966 magnetization augmentation part 2.0621409 magnetization Broyden mixing: rms(total) = 0.12543E-02 rms(broyden)= 0.12538E-02 rms(prec ) = 0.16678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9575 6.9869 3.3026 2.5590 2.1143 1.4908 1.0013 1.0013 1.1430 1.1430 0.9360 0.9360 0.8757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3034.86677600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77528229 PAW double counting = 5887.77660386 -5826.32523446 entropy T*S EENTRO = 0.01469078 eigenvalues EBANDS = -566.55094409 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36157087 eV energy without entropy = -91.37626165 energy(sigma->0) = -91.36646779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.2168921E-03 (-0.3384658E-05) number of electron 49.9999966 magnetization augmentation part 2.0621144 magnetization Broyden mixing: rms(total) = 0.95936E-03 rms(broyden)= 0.95904E-03 rms(prec ) = 0.12127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0102 7.2259 3.9349 2.5827 2.3614 1.7523 1.1585 1.1585 1.1018 1.1018 0.9280 0.9280 0.9495 0.9495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3034.82937675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77335345 PAW double counting = 5886.75376621 -5825.30214305 entropy T*S EENTRO = 0.01469152 eigenvalues EBANDS = -566.58688589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36178776 eV energy without entropy = -91.37647928 energy(sigma->0) = -91.36668493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1271558E-03 (-0.1504343E-05) number of electron 49.9999966 magnetization augmentation part 2.0619227 magnetization Broyden mixing: rms(total) = 0.44910E-03 rms(broyden)= 0.44887E-03 rms(prec ) = 0.59697E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0466 7.6083 4.3396 2.7425 2.3894 1.9260 1.1932 1.1932 1.1601 1.1601 0.9583 0.9583 1.0231 1.0003 1.0003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3034.83839339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77425402 PAW double counting = 5887.63673392 -5826.18549476 entropy T*S EENTRO = 0.01469621 eigenvalues EBANDS = -566.57851765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36191492 eV energy without entropy = -91.37661112 energy(sigma->0) = -91.36681365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.4404633E-04 (-0.7800219E-06) number of electron 49.9999966 magnetization augmentation part 2.0617900 magnetization Broyden mixing: rms(total) = 0.22350E-03 rms(broyden)= 0.22323E-03 rms(prec ) = 0.29994E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0617 7.7332 4.6871 2.6560 2.6560 2.0210 1.7142 1.0027 1.0027 1.1967 1.1967 1.1242 1.1242 0.9516 0.9516 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3034.84635548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77511106 PAW double counting = 5887.91287228 -5826.46176043 entropy T*S EENTRO = 0.01469309 eigenvalues EBANDS = -566.57132622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36195896 eV energy without entropy = -91.37665205 energy(sigma->0) = -91.36685666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.1765712E-04 (-0.4486417E-06) number of electron 49.9999966 magnetization augmentation part 2.0618128 magnetization Broyden mixing: rms(total) = 0.21454E-03 rms(broyden)= 0.21434E-03 rms(prec ) = 0.27365E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0438 7.9091 4.8564 2.8113 2.8113 2.0937 1.8544 1.0166 1.0166 1.1729 1.1729 1.1140 1.1140 0.9639 0.9639 0.9146 0.9146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3034.83888455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77467317 PAW double counting = 5887.58408930 -5826.13281042 entropy T*S EENTRO = 0.01469039 eigenvalues EBANDS = -566.57854127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36197662 eV energy without entropy = -91.37666701 energy(sigma->0) = -91.36687342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3081036E-05 (-0.7295418E-07) number of electron 49.9999966 magnetization augmentation part 2.0618128 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1067.17965555 -Hartree energ DENC = -3034.83830689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77463008 PAW double counting = 5887.60095765 -5826.14966609 entropy T*S EENTRO = 0.01469149 eigenvalues EBANDS = -566.57909269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36197970 eV energy without entropy = -91.37667119 energy(sigma->0) = -91.36687686 -------------------------------------------------------------------------------------------------------- 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 -79.7046 2 -79.7251 3 -79.7009 4 -79.7341 5 -93.1379 6 -93.1493 7 -93.1429 8 -93.1764 9 -39.6728 10 -39.6484 11 -39.6998 12 -39.6461 13 -39.6791 14 -39.6818 15 -40.4129 16 -39.7048 17 -39.6932 18 -40.4157 E-fermi : -5.7207 XC(G=0): -2.6024 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3136 2.00000 2 -23.7951 2.00000 3 -23.7841 2.00000 4 -23.2409 2.00000 5 -14.2972 2.00000 6 -13.1029 2.00000 7 -13.0137 2.00000 8 -11.0673 2.00000 9 -10.2760 2.00000 10 -9.6497 2.00000 11 -9.3747 2.00000 12 -9.1770 2.00000 13 -9.1304 2.00000 14 -9.0553 2.00000 15 -8.7928 2.00000 16 -8.5096 2.00000 17 -8.1298 2.00000 18 -7.6696 2.00000 19 -7.6255 2.00000 20 -7.1693 2.00000 21 -6.9812 2.00000 22 -6.8496 2.00000 23 -6.2163 2.00255 24 -6.1710 2.00653 25 -5.8827 1.98513 26 0.1771 0.00000 27 0.3916 0.00000 28 0.5224 0.00000 29 0.5677 0.00000 30 0.7484 0.00000 31 1.2964 0.00000 32 1.4078 0.00000 33 1.4945 0.00000 34 1.5677 0.00000 35 1.7721 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3140 2.00000 2 -23.7955 2.00000 3 -23.7845 2.00000 4 -23.2414 2.00000 5 -14.2975 2.00000 6 -13.1033 2.00000 7 -13.0139 2.00000 8 -11.0679 2.00000 9 -10.2743 2.00000 10 -9.6519 2.00000 11 -9.3745 2.00000 12 -9.1782 2.00000 13 -9.1310 2.00000 14 -9.0557 2.00000 15 -8.7930 2.00000 16 -8.5101 2.00000 17 -8.1305 2.00000 18 -7.6702 2.00000 19 -7.6266 2.00000 20 -7.1705 2.00000 21 -6.9819 2.00000 22 -6.8505 2.00000 23 -6.2140 2.00269 24 -6.1705 2.00660 25 -5.8901 2.00227 26 0.3018 0.00000 27 0.3431 0.00000 28 0.5541 0.00000 29 0.6833 0.00000 30 0.7353 0.00000 31 0.9595 0.00000 32 1.4052 0.00000 33 1.5339 0.00000 34 1.6702 0.00000 35 1.6978 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.356E+02 0.183E+03 0.583E+02 0.368E+02 -.198E+03 -.661E+02 -.109E+01 0.157E+02 0.774E+01 0.153E-03 -.208E-05 0.111E-03 -.126E+03 -.452E+02 0.164E+03 0.130E+03 0.471E+02 -.182E+03 -.401E+01 -.179E+01 0.185E+02 0.113E-03 0.247E-03 -.374E-03 0.815E+02 0.588E+02 -.189E+03 -.789E+02 -.649E+02 0.208E+03 -.265E+01 0.593E+01 -.192E+02 -.473E-04 -.434E-04 0.647E-03 0.872E+02 -.157E+03 0.161E+02 -.988E+02 0.166E+03 -.243E+02 0.118E+02 -.922E+01 0.805E+01 -.740E-04 0.309E-03 -.237E-04 0.114E+03 0.139E+03 -.183E+02 -.117E+03 -.141E+03 0.181E+02 0.236E+01 0.245E+01 0.298E+00 -.561E-03 0.359E-03 0.725E-03 -.165E+03 0.815E+02 0.402E+02 0.169E+03 -.825E+02 -.401E+02 -.350E+01 0.888E+00 0.821E-02 0.424E-03 0.588E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3619796999 eV energy without entropy= -91.3766711912 energy(sigma->0) = -91.36687686 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.977 0.005 4.216 2 1.236 2.974 0.005 4.215 3 1.237 2.970 0.005 4.212 4 1.235 2.976 0.005 4.215 5 0.672 0.955 0.305 1.932 6 0.671 0.956 0.306 1.933 7 0.673 0.958 0.308 1.938 8 0.672 0.952 0.303 1.927 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.131 User time (sec): 157.375 System time (sec): 0.756 Elapsed time (sec): 158.235 Maximum memory used (kb): 891108. Average memory used (kb): N/A Minor page faults: 159149 Major page faults: 0 Voluntary context switches: 2146