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 23:52:59 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 0.469 0.223 0.486- 5 1.63 6 1.66 2 0.528 0.477 0.417- 6 1.63 8 1.69 3 0.329 0.358 0.674- 7 1.63 5 1.66 4 0.346 0.599 0.550- 18 1.02 7 1.68 8 2.03 5 0.331 0.226 0.574- 9 1.48 10 1.48 1 1.63 3 1.66 6 0.589 0.329 0.443- 12 1.49 11 1.49 2 1.63 1 1.66 7 0.289 0.516 0.684- 13 1.49 14 1.49 3 1.63 4 1.68 8 0.504 0.644 0.429- 16 1.49 17 1.50 15 1.65 2 1.69 4 2.03 9 0.328 0.108 0.663- 5 1.48 10 0.216 0.233 0.483- 5 1.48 11 0.653 0.276 0.319- 6 1.49 12 0.687 0.339 0.556- 6 1.49 13 0.142 0.540 0.678- 7 1.49 14 0.351 0.572 0.808- 7 1.49 15 0.393 0.767 0.431- 8 1.65 16 0.534 0.677 0.287- 8 1.49 17 0.599 0.696 0.532- 8 1.50 18 0.323 0.692 0.517- 4 1.02 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) 0.468533090 0.223078620 0.485790540 0.527667130 0.476970570 0.417064870 0.328625970 0.358412080 0.674051280 0.346146010 0.598897700 0.549529920 0.331412240 0.225900230 0.574422230 0.589429720 0.328675190 0.443314680 0.289085130 0.516486790 0.684036360 0.503553420 0.643865180 0.428972510 0.327781970 0.107658070 0.662699260 0.215579380 0.232833660 0.482899360 0.653292590 0.276383780 0.318669430 0.686847280 0.338793410 0.556009090 0.142292010 0.539709510 0.678170040 0.350599150 0.571934060 0.807933480 0.393008270 0.766779480 0.430838390 0.533528210 0.677379460 0.286896760 0.599236610 0.696290180 0.532494780 0.323467920 0.692469970 0.517265010 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) 0.46853309 0.22307862 0.48579054 0.52766713 0.47697057 0.41706487 0.32862597 0.35841208 0.67405128 0.34614601 0.59889770 0.54952992 0.33141224 0.22590023 0.57442223 0.58942972 0.32867519 0.44331468 0.28908513 0.51648679 0.68403636 0.50355342 0.64386518 0.42897251 0.32778197 0.10765807 0.66269926 0.21557938 0.23283366 0.48289936 0.65329259 0.27638378 0.31866943 0.68684728 0.33879341 0.55600909 0.14229201 0.53970951 0.67817004 0.35059915 0.57193406 0.80793348 0.39300827 0.76677948 0.43083839 0.53352821 0.67737946 0.28689676 0.59923661 0.69629018 0.53249478 0.32346792 0.69246997 0.51726501 position of ions in cartesian coordinates (Angst): 4.68533090 2.23078620 4.85790540 5.27667130 4.76970570 4.17064870 3.28625970 3.58412080 6.74051280 3.46146010 5.98897700 5.49529920 3.31412240 2.25900230 5.74422230 5.89429720 3.28675190 4.43314680 2.89085130 5.16486790 6.84036360 5.03553420 6.43865180 4.28972510 3.27781970 1.07658070 6.62699260 2.15579380 2.32833660 4.82899360 6.53292590 2.76383780 3.18669430 6.86847280 3.38793410 5.56009090 1.42292010 5.39709510 6.78170040 3.50599150 5.71934060 8.07933480 3.93008270 7.66779480 4.30838390 5.33528210 6.77379460 2.86896760 5.99236610 6.96290180 5.32494780 3.23467920 6.92469970 5.17265010 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1339 Maximum index for augmentation-charges 4061 (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) : 0.3732429E+03 (-0.1430886E+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 = 1137.56576789 -Hartree energ DENC = -2930.01666240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66145664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00772621 eigenvalues EBANDS = -267.70015684 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.24294949 eV energy without entropy = 373.23522327 energy(sigma->0) = 373.24037408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3693132E+03 (-0.3573883E+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 = 1137.56576789 -Hartree energ DENC = -2930.01666240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66145664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00412955 eigenvalues EBANDS = -637.00971599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.92979367 eV energy without entropy = 3.92566412 energy(sigma->0) = 3.92841716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9783179E+02 (-0.9747613E+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 = 1137.56576789 -Hartree energ DENC = -2930.01666240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66145664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01178368 eigenvalues EBANDS = -734.84916277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.90199897 eV energy without entropy = -93.91378266 energy(sigma->0) = -93.90592687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4669908E+01 (-0.4657989E+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 = 1137.56576789 -Hartree energ DENC = -2930.01666240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66145664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159867 eigenvalues EBANDS = -739.51888555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.57190676 eV energy without entropy = -98.58350544 energy(sigma->0) = -98.57577299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1018160E+00 (-0.1017716E+00) number of electron 49.9999976 magnetization augmentation part 2.6637651 magnetization Broyden mixing: rms(total) = 0.21824E+01 rms(broyden)= 0.21815E+01 rms(prec ) = 0.26810E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -2930.01666240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66145664 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159803 eigenvalues EBANDS = -739.62070094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.67372280 eV energy without entropy = -98.68532083 energy(sigma->0) = -98.67758881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8247861E+01 (-0.2874836E+01) number of electron 49.9999979 magnetization augmentation part 2.1145688 magnetization Broyden mixing: rms(total) = 0.11180E+01 rms(broyden)= 0.11176E+01 rms(prec ) = 0.12551E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 1.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3028.85695367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.14460003 PAW double counting = 3062.34082196 -3000.66949787 entropy T*S EENTRO = 0.01228117 eigenvalues EBANDS = -637.59803259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42586189 eV energy without entropy = -90.43814306 energy(sigma->0) = -90.42995561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8391937E+00 (-0.1775868E+00) number of electron 49.9999979 magnetization augmentation part 2.0286972 magnetization Broyden mixing: rms(total) = 0.46684E+00 rms(broyden)= 0.46678E+00 rms(prec ) = 0.57371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2802 1.1318 1.4287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3054.65116946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20385777 PAW double counting = 4607.05658619 -4545.49244222 entropy T*S EENTRO = 0.01185718 eigenvalues EBANDS = -612.91627670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58666815 eV energy without entropy = -89.59852533 energy(sigma->0) = -89.59062054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3795291E+00 (-0.5932165E-01) number of electron 49.9999979 magnetization augmentation part 2.0493906 magnetization Broyden mixing: rms(total) = 0.15475E+00 rms(broyden)= 0.15473E+00 rms(prec ) = 0.21755E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 2.1591 1.1031 1.1031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3069.57067757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42248302 PAW double counting = 5294.74226535 -5233.17531536 entropy T*S EENTRO = 0.01165214 eigenvalues EBANDS = -598.83846569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.20713903 eV energy without entropy = -89.21879117 energy(sigma->0) = -89.21102308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8246591E-01 (-0.1237676E-01) number of electron 49.9999979 magnetization augmentation part 2.0529837 magnetization Broyden mixing: rms(total) = 0.43119E-01 rms(broyden)= 0.43098E-01 rms(prec ) = 0.90099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4959 2.3767 1.1299 1.1299 1.3472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3084.77691233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35871456 PAW double counting = 5558.17972807 -5496.65796950 entropy T*S EENTRO = 0.01166045 eigenvalues EBANDS = -584.44081346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.12467312 eV energy without entropy = -89.13633357 energy(sigma->0) = -89.12855993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.1071276E-01 (-0.4869211E-02) number of electron 49.9999979 magnetization augmentation part 2.0411450 magnetization Broyden mixing: rms(total) = 0.33214E-01 rms(broyden)= 0.33200E-01 rms(prec ) = 0.59110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5738 2.3501 2.3501 0.9110 1.1290 1.1290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3093.95341123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74016453 PAW double counting = 5605.24964635 -5543.74560167 entropy T*S EENTRO = 0.01170087 eigenvalues EBANDS = -575.61737829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.11396036 eV energy without entropy = -89.12566122 energy(sigma->0) = -89.11786065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2332593E-02 (-0.1028732E-02) number of electron 49.9999979 magnetization augmentation part 2.0465015 magnetization Broyden mixing: rms(total) = 0.11571E-01 rms(broyden)= 0.11565E-01 rms(prec ) = 0.32084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5599 2.7367 2.2200 0.9639 1.1351 1.1519 1.1519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3095.62764194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68533721 PAW double counting = 5538.98501900 -5477.44045308 entropy T*S EENTRO = 0.01169555 eigenvalues EBANDS = -573.93116877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.11629295 eV energy without entropy = -89.12798850 energy(sigma->0) = -89.12019147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.2226540E-02 (-0.3276149E-03) number of electron 49.9999979 magnetization augmentation part 2.0474178 magnetization Broyden mixing: rms(total) = 0.11806E-01 rms(broyden)= 0.11804E-01 rms(prec ) = 0.23145E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6173 2.7724 2.7724 0.9440 1.2898 1.2898 1.1263 1.1263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3098.26074003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76388917 PAW double counting = 5542.56757693 -5481.01608147 entropy T*S EENTRO = 0.01169540 eigenvalues EBANDS = -571.38577858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.11851949 eV energy without entropy = -89.13021489 energy(sigma->0) = -89.12241796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 807 total energy-change (2. order) :-0.5400431E-02 (-0.2009133E-03) number of electron 49.9999979 magnetization augmentation part 2.0461203 magnetization Broyden mixing: rms(total) = 0.66848E-02 rms(broyden)= 0.66825E-02 rms(prec ) = 0.12270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7240 3.9153 2.3497 2.3497 0.9278 1.0927 1.0927 1.0319 1.0319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3099.92899083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76912389 PAW double counting = 5533.60079433 -5472.04302472 entropy T*S EENTRO = 0.01170240 eigenvalues EBANDS = -569.73444407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.12391992 eV energy without entropy = -89.13562232 energy(sigma->0) = -89.12782072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2261167E-02 (-0.6675876E-04) number of electron 49.9999979 magnetization augmentation part 2.0453398 magnetization Broyden mixing: rms(total) = 0.47002E-02 rms(broyden)= 0.46994E-02 rms(prec ) = 0.80720E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7730 4.5988 2.5810 2.3072 1.1890 1.1890 0.9101 1.0547 1.0635 1.0635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3100.99239106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80272258 PAW double counting = 5543.79879171 -5482.24220027 entropy T*S EENTRO = 0.01170159 eigenvalues EBANDS = -568.70572472 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.12618109 eV energy without entropy = -89.13788268 energy(sigma->0) = -89.13008162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.2989019E-02 (-0.8068278E-04) number of electron 49.9999979 magnetization augmentation part 2.0454522 magnetization Broyden mixing: rms(total) = 0.33442E-02 rms(broyden)= 0.33415E-02 rms(prec ) = 0.51606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8135 5.5542 2.6895 2.1173 1.6142 1.0562 1.0562 1.1323 1.1323 0.8914 0.8914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3101.21408783 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79489090 PAW double counting = 5539.35619494 -5477.80086932 entropy T*S EENTRO = 0.01170049 eigenvalues EBANDS = -568.47791838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.12917011 eV energy without entropy = -89.14087060 energy(sigma->0) = -89.13307027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.9237978E-03 (-0.1006933E-04) number of electron 49.9999979 magnetization augmentation part 2.0457371 magnetization Broyden mixing: rms(total) = 0.21143E-02 rms(broyden)= 0.21141E-02 rms(prec ) = 0.33905E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9311 6.3417 2.9942 2.4182 2.0289 0.9252 1.0474 1.0474 1.1442 1.1442 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3101.18638830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78862261 PAW double counting = 5539.27310408 -5477.71702413 entropy T*S EENTRO = 0.01170134 eigenvalues EBANDS = -568.50102859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13009391 eV energy without entropy = -89.14179525 energy(sigma->0) = -89.13399435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1076661E-02 (-0.1845887E-04) number of electron 49.9999979 magnetization augmentation part 2.0459175 magnetization Broyden mixing: rms(total) = 0.96981E-03 rms(broyden)= 0.96792E-03 rms(prec ) = 0.15849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9401 6.7190 3.1741 2.4179 2.1312 1.5922 1.0556 1.0556 1.1343 1.1343 0.9799 0.9799 0.9075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3101.22570267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78657185 PAW double counting = 5541.06997830 -5479.51413468 entropy T*S EENTRO = 0.01170194 eigenvalues EBANDS = -568.46050438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13117057 eV energy without entropy = -89.14287250 energy(sigma->0) = -89.13507121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3659694E-03 (-0.3172930E-05) number of electron 49.9999979 magnetization augmentation part 2.0458430 magnetization Broyden mixing: rms(total) = 0.60064E-03 rms(broyden)= 0.60047E-03 rms(prec ) = 0.90725E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9991 7.2963 3.7972 2.6401 2.1769 1.5402 1.0745 1.0745 1.1342 1.1342 1.1295 1.1295 0.9205 0.9406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3101.19753426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78552743 PAW double counting = 5541.23072189 -5479.67505240 entropy T*S EENTRO = 0.01170119 eigenvalues EBANDS = -568.48781947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13153654 eV energy without entropy = -89.14323773 energy(sigma->0) = -89.13543693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1438535E-03 (-0.1543563E-05) number of electron 49.9999979 magnetization augmentation part 2.0458445 magnetization Broyden mixing: rms(total) = 0.34825E-03 rms(broyden)= 0.34802E-03 rms(prec ) = 0.49850E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0384 7.3989 4.2297 2.6125 2.1364 1.8995 1.8995 1.0729 1.0729 1.1455 1.1455 1.0381 0.9801 0.9801 0.9256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3101.18972796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78501181 PAW double counting = 5541.36567500 -5479.80987064 entropy T*S EENTRO = 0.01170093 eigenvalues EBANDS = -568.49538861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13168039 eV energy without entropy = -89.14338132 energy(sigma->0) = -89.13558070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.7518076E-04 (-0.1109586E-05) number of electron 49.9999979 magnetization augmentation part 2.0457891 magnetization Broyden mixing: rms(total) = 0.26829E-03 rms(broyden)= 0.26814E-03 rms(prec ) = 0.35920E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0328 7.6888 4.6196 2.8049 2.5601 1.9664 1.4937 1.0717 1.0717 1.1002 1.1002 1.1096 1.1096 0.9028 0.9463 0.9463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3101.18877237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78523563 PAW double counting = 5541.27493432 -5479.71921105 entropy T*S EENTRO = 0.01170111 eigenvalues EBANDS = -568.49656229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13175557 eV energy without entropy = -89.14345668 energy(sigma->0) = -89.13565594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.1498038E-04 (-0.2528634E-06) number of electron 49.9999979 magnetization augmentation part 2.0457676 magnetization Broyden mixing: rms(total) = 0.25467E-03 rms(broyden)= 0.25464E-03 rms(prec ) = 0.32570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0106 7.7151 4.7475 2.7847 2.5849 1.9862 1.3603 1.3603 1.0750 1.0750 1.4255 1.1359 1.1359 0.9817 0.9817 0.9100 0.9100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3101.18576059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78518496 PAW double counting = 5541.21644866 -5479.66074121 entropy T*S EENTRO = 0.01170107 eigenvalues EBANDS = -568.49952253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13177055 eV energy without entropy = -89.14347162 energy(sigma->0) = -89.13567091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.5297307E-05 (-0.1958636E-06) number of electron 49.9999979 magnetization augmentation part 2.0457676 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.56576789 -Hartree energ DENC = -3101.18654373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78515916 PAW double counting = 5541.12607136 -5479.57037397 entropy T*S EENTRO = 0.01170107 eigenvalues EBANDS = -568.49870881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.13177585 eV energy without entropy = -89.14347692 energy(sigma->0) = -89.13567620 -------------------------------------------------------------------------------------------------------- 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 -79.5732 2 -79.1377 3 -80.0076 4 -80.7340 5 -93.1821 6 -92.9029 7 -93.5969 8 -92.9782 9 -39.8039 10 -39.7757 11 -39.4620 12 -39.3990 13 -40.0400 14 -40.0445 15 -38.8650 16 -39.0066 17 -39.3932 18 -43.9208 E-fermi : -5.1378 XC(G=0): -2.5895 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.1313 2.00000 2 -24.1749 2.00000 3 -23.6459 2.00000 4 -23.0022 2.00000 5 -14.6991 2.00000 6 -13.4748 2.00000 7 -13.1227 2.00000 8 -11.7385 2.00000 9 -10.5966 2.00000 10 -10.2807 2.00000 11 -9.6545 2.00000 12 -9.2924 2.00000 13 -9.2194 2.00000 14 -8.8696 2.00000 15 -8.4583 2.00000 16 -8.3390 2.00000 17 -8.1935 2.00000 18 -7.5561 2.00000 19 -7.3428 2.00000 20 -7.0169 2.00000 21 -6.7485 2.00000 22 -6.4222 2.00000 23 -6.2232 2.00000 24 -5.7311 2.00022 25 -5.3020 1.99057 26 -0.0847 -0.00000 27 0.1152 -0.00000 28 0.2113 0.00000 29 0.6579 0.00000 30 0.8615 0.00000 31 1.1071 0.00000 32 1.3377 0.00000 33 1.5224 0.00000 34 1.5862 0.00000 35 1.6162 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.1319 2.00000 2 -24.1753 2.00000 3 -23.6464 2.00000 4 -23.0027 2.00000 5 -14.6993 2.00000 6 -13.4752 2.00000 7 -13.1229 2.00000 8 -11.7392 2.00000 9 -10.5961 2.00000 10 -10.2810 2.00000 11 -9.6554 2.00000 12 -9.2926 2.00000 13 -9.2210 2.00000 14 -8.8688 2.00000 15 -8.4592 2.00000 16 -8.3393 2.00000 17 -8.1943 2.00000 18 -7.5567 2.00000 19 -7.3437 2.00000 20 -7.0182 2.00000 21 -6.7496 2.00000 22 -6.4235 2.00000 23 -6.2238 2.00000 24 -5.7325 2.00022 25 -5.3031 1.99304 26 0.0508 -0.00000 27 0.1600 -0.00000 28 0.2245 0.00000 29 0.6310 0.00000 30 0.7067 0.00000 31 1.0325 0.00000 32 1.1525 0.00000 33 1.4607 0.00000 34 1.5422 0.00000 35 1.7218 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band 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Local -1326.33070 -3616.63107 -1020.06831 129.29601 174.76441 1168.16180 n-local 12.98367 14.76027 16.08851 -2.02075 0.78199 1.94917 augment 8.06532 6.01192 8.05480 0.61627 0.29910 0.40435 Kinetic 758.77640 715.41759 764.92713 7.07857 6.01330 13.50109 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.1249171 -4.2397693 -2.3158783 0.9572118 -0.8761555 -1.4600416 in kB -3.4044941 -6.7928623 -3.7104477 1.5336230 -1.4037565 -2.3392456 external PRESSURE = -4.6359347 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.500E+02 0.202E+03 0.725E+02 0.550E+02 -.222E+03 -.825E+02 -.464E+01 0.199E+02 0.986E+01 0.173E-03 -.120E-02 -.655E-03 -.899E+02 -.356E+02 0.139E+03 0.830E+02 0.370E+02 -.147E+03 0.689E+01 -.111E+01 0.826E+01 -.418E-03 0.120E-03 -.285E-03 0.591E+02 0.701E+02 -.189E+03 -.514E+02 -.778E+02 0.206E+03 -.769E+01 0.795E+01 -.173E+02 0.244E-04 -.264E-03 0.844E-04 0.902E+02 -.112E+03 -.452E+01 -.812E+02 0.979E+02 -.534E+01 -.903E+01 0.140E+02 0.998E+01 0.184E-03 -.217E-03 -.591E-03 0.119E+03 0.143E+03 -.148E+02 -.121E+03 -.146E+03 0.139E+02 0.220E+01 0.267E+01 0.102E+01 0.284E-03 -.498E-03 -.560E-03 -.175E+03 0.681E+02 0.484E+02 0.178E+03 -.674E+02 -.482E+02 -.358E+01 -.592E+00 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-0.015555 -0.263130 0.125490 3.31412 2.25900 5.74422 0.058449 0.093323 0.054346 5.89430 3.28675 4.43315 -0.063016 0.152048 0.014770 2.89085 5.16487 6.84036 -0.255048 -0.067429 0.335021 5.03553 6.43865 4.28973 0.091205 0.222750 -0.088286 3.27782 1.07658 6.62699 -0.012737 -0.145805 0.059486 2.15579 2.32834 4.82899 -0.195508 -0.021031 -0.096826 6.53293 2.76384 3.18669 -0.104148 -0.003283 0.137301 6.86847 3.38793 5.56009 0.027860 -0.110909 -0.024694 1.42292 5.39710 6.78170 -0.047794 -0.099331 0.122501 3.50599 5.71934 8.07933 -0.007386 -0.058399 -0.100877 3.93008 7.66779 4.30838 0.464863 -0.215545 -0.237472 5.33528 6.77379 2.86897 0.288251 -0.015414 -0.101481 5.99237 6.96290 5.32495 -0.103354 -0.084443 -0.262486 3.23468 6.92470 5.17265 -0.301230 -0.048173 0.288451 ----------------------------------------------------------------------------------- total drift: 0.010333 0.001090 0.017484 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.1317758479 eV energy without entropy= -89.1434769160 energy(sigma->0) = -89.13567620 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.967 0.005 4.211 2 1.232 2.974 0.004 4.211 3 1.237 2.970 0.005 4.212 4 1.248 2.964 0.008 4.220 5 0.675 0.962 0.306 1.944 6 0.669 0.951 0.307 1.927 7 0.676 0.955 0.291 1.922 8 0.658 0.884 0.226 1.768 9 0.153 0.001 0.000 0.154 10 0.154 0.001 0.000 0.154 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.151 0.001 0.000 0.152 15 0.148 0.000 0.000 0.148 16 0.152 0.001 0.000 0.153 17 0.149 0.001 0.000 0.150 18 0.134 0.006 0.000 0.140 -------------------------------------------------- tot 9.13 15.64 1.15 25.92 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 159.041 User time (sec): 157.749 System time (sec): 1.292 Elapsed time (sec): 159.318 Maximum memory used (kb): 891664. Average memory used (kb): N/A Minor page faults: 148873 Major page faults: 0 Voluntary context switches: 3951