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 04:58:43 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 0.464 0.254 0.491- 6 1.64 5 1.64 2 0.529 0.486 0.370- 6 1.64 8 1.65 3 0.319 0.361 0.692- 5 1.64 7 1.65 4 0.267 0.615 0.602- 18 0.97 7 1.65 5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.586 0.344 0.430- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.251 0.507 0.726- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.551 0.649 0.362- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.338 0.111 0.656- 5 1.49 10 0.209 0.242 0.492- 5 1.49 11 0.647 0.266 0.319- 6 1.49 12 0.684 0.373 0.538- 6 1.49 13 0.104 0.491 0.742- 7 1.49 14 0.318 0.557 0.850- 7 1.49 15 0.424 0.714 0.319- 8 1.49 16 0.660 0.681 0.264- 8 1.49 17 0.590 0.702 0.497- 8 1.50 18 0.340 0.678 0.599- 4 0.97 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) 0.463931840 0.254025560 0.490699070 0.528993200 0.486122040 0.369791230 0.318920900 0.361192270 0.692120700 0.267350750 0.614978070 0.601988930 0.328413580 0.239594760 0.581992040 0.586191340 0.344304660 0.429832120 0.250728500 0.507316200 0.726449290 0.551417010 0.649228090 0.361800580 0.337943630 0.110958660 0.656278990 0.209273690 0.241678400 0.491955750 0.646625690 0.266419300 0.318711270 0.684196090 0.373326330 0.538457530 0.103750420 0.491175590 0.742052550 0.317843510 0.556602380 0.850025640 0.424171750 0.714420860 0.318666480 0.659786880 0.681153970 0.264488950 0.590127870 0.701996950 0.496699890 0.340419460 0.678023830 0.599047150 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) 0.46393184 0.25402556 0.49069907 0.52899320 0.48612204 0.36979123 0.31892090 0.36119227 0.69212070 0.26735075 0.61497807 0.60198893 0.32841358 0.23959476 0.58199204 0.58619134 0.34430466 0.42983212 0.25072850 0.50731620 0.72644929 0.55141701 0.64922809 0.36180058 0.33794363 0.11095866 0.65627899 0.20927369 0.24167840 0.49195575 0.64662569 0.26641930 0.31871127 0.68419609 0.37332633 0.53845753 0.10375042 0.49117559 0.74205255 0.31784351 0.55660238 0.85002564 0.42417175 0.71442086 0.31866648 0.65978688 0.68115397 0.26448895 0.59012787 0.70199695 0.49669989 0.34041946 0.67802383 0.59904715 position of ions in cartesian coordinates (Angst): 4.63931840 2.54025560 4.90699070 5.28993200 4.86122040 3.69791230 3.18920900 3.61192270 6.92120700 2.67350750 6.14978070 6.01988930 3.28413580 2.39594760 5.81992040 5.86191340 3.44304660 4.29832120 2.50728500 5.07316200 7.26449290 5.51417010 6.49228090 3.61800580 3.37943630 1.10958660 6.56278990 2.09273690 2.41678400 4.91955750 6.46625690 2.66419300 3.18711270 6.84196090 3.73326330 5.38457530 1.03750420 4.91175590 7.42052550 3.17843510 5.56602380 8.50025640 4.24171750 7.14420860 3.18666480 6.59786880 6.81153970 2.64488950 5.90127870 7.01996950 4.96699890 3.40419460 6.78023830 5.99047150 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1346 Maximum index for augmentation-charges 4058 (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) : 0.3666637E+03 (-0.1429433E+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 = 858.05705672 -Hartree energ DENC = -2652.86085018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81525443 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00358762 eigenvalues EBANDS = -271.07613919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.66372740 eV energy without entropy = 366.66013978 energy(sigma->0) = 366.66253153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3648779E+03 (-0.3535534E+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 = 858.05705672 -Hartree energ DENC = -2652.86085018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81525443 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00972622 eigenvalues EBANDS = -635.96015486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.78585032 eV energy without entropy = 1.77612411 energy(sigma->0) = 1.78260825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9763406E+02 (-0.9730166E+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 = 858.05705672 -Hartree energ DENC = -2652.86085018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81525443 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02024264 eigenvalues EBANDS = -733.60473146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.84820985 eV energy without entropy = -95.86845249 energy(sigma->0) = -95.85495740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4378095E+01 (-0.4368317E+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 = 858.05705672 -Hartree energ DENC = -2652.86085018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81525443 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02741535 eigenvalues EBANDS = -737.98999927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22630496 eV energy without entropy = -100.25372031 energy(sigma->0) = -100.23544341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.8443428E-01 (-0.8440884E-01) number of electron 50.0000074 magnetization augmentation part 2.6739405 magnetization Broyden mixing: rms(total) = 0.22196E+01 rms(broyden)= 0.22186E+01 rms(prec ) = 0.27315E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2652.86085018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81525443 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02699948 eigenvalues EBANDS = -738.07401768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31073923 eV energy without entropy = -100.33773871 energy(sigma->0) = -100.31973906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8641542E+01 (-0.3112885E+01) number of electron 50.0000067 magnetization augmentation part 2.1099513 magnetization Broyden mixing: rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01 rms(prec ) = 0.13025E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1633 1.1633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2756.06117043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58753172 PAW double counting = 3099.86417533 -3038.28043434 entropy T*S EENTRO = 0.02323874 eigenvalues EBANDS = -631.49474634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66919740 eV energy without entropy = -91.69243614 energy(sigma->0) = -91.67694365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8090610E+00 (-0.1838156E+00) number of electron 50.0000066 magnetization augmentation part 2.0220491 magnetization Broyden mixing: rms(total) = 0.48452E+00 rms(broyden)= 0.48445E+00 rms(prec ) = 0.59103E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2557 1.1456 1.3658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2782.16020324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66871310 PAW double counting = 4719.00614585 -4657.52974016 entropy T*S EENTRO = 0.02179765 eigenvalues EBANDS = -606.55905753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86013642 eV energy without entropy = -90.88193406 energy(sigma->0) = -90.86740230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3803960E+00 (-0.5511676E-01) number of electron 50.0000066 magnetization augmentation part 2.0457904 magnetization Broyden mixing: rms(total) = 0.17015E+00 rms(broyden)= 0.17014E+00 rms(prec ) = 0.23135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 2.2019 1.0986 1.0986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2796.90816834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89120030 PAW double counting = 5419.56368298 -5358.08663689 entropy T*S EENTRO = 0.02096320 eigenvalues EBANDS = -592.65298953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47974037 eV energy without entropy = -90.50070358 energy(sigma->0) = -90.48672811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8739256E-01 (-0.1374067E-01) number of electron 50.0000066 magnetization augmentation part 2.0490559 magnetization Broyden mixing: rms(total) = 0.42966E-01 rms(broyden)= 0.42943E-01 rms(prec ) = 0.85418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 2.3961 1.1044 1.1044 1.5303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2813.04471251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93503519 PAW double counting = 5731.62654130 -5670.20599659 entropy T*S EENTRO = 0.02060529 eigenvalues EBANDS = -577.41602841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39234781 eV energy without entropy = -90.41295310 energy(sigma->0) = -90.39921624 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.5495198E-02 (-0.5024996E-02) number of electron 50.0000065 magnetization augmentation part 2.0380411 magnetization Broyden mixing: rms(total) = 0.33138E-01 rms(broyden)= 0.33123E-01 rms(prec ) = 0.55028E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5364 2.2561 2.2561 0.9225 1.1236 1.1236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2821.98326108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31415660 PAW double counting = 5768.79617377 -5707.39082961 entropy T*S EENTRO = 0.02024359 eigenvalues EBANDS = -568.83554379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38685261 eV energy without entropy = -90.40709620 energy(sigma->0) = -90.39360048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3585163E-02 (-0.7895466E-03) number of electron 50.0000065 magnetization augmentation part 2.0410799 magnetization Broyden mixing: rms(total) = 0.12531E-01 rms(broyden)= 0.12529E-01 rms(prec ) = 0.31738E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5467 2.6655 1.9862 1.0421 1.1467 1.2198 1.2198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2822.49016477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23839099 PAW double counting = 5712.20342272 -5650.76300630 entropy T*S EENTRO = 0.02023619 eigenvalues EBANDS = -568.29152451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39043778 eV energy without entropy = -90.41067396 energy(sigma->0) = -90.39718317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3135179E-02 (-0.7341747E-03) number of electron 50.0000066 magnetization augmentation part 2.0451484 magnetization Broyden mixing: rms(total) = 0.13911E-01 rms(broyden)= 0.13901E-01 rms(prec ) = 0.24245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5132 2.6314 2.6314 0.9672 1.1379 1.1379 1.0432 1.0432 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2825.01498620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31535037 PAW double counting = 5713.21641368 -5651.76381037 entropy T*S EENTRO = 0.02002070 eigenvalues EBANDS = -565.85876904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39357296 eV energy without entropy = -90.41359365 energy(sigma->0) = -90.40024652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2449754E-02 (-0.2030850E-03) number of electron 50.0000066 magnetization augmentation part 2.0431147 magnetization Broyden mixing: rms(total) = 0.82082E-02 rms(broyden)= 0.82059E-02 rms(prec ) = 0.15388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6398 3.3177 2.5179 2.0549 0.9319 1.0873 1.0873 1.0607 1.0607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2825.97360138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30934266 PAW double counting = 5696.59337130 -5635.13911296 entropy T*S EENTRO = 0.01999157 eigenvalues EBANDS = -564.89822182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39602271 eV energy without entropy = -90.41601428 energy(sigma->0) = -90.40268657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3228268E-02 (-0.1460803E-03) number of electron 50.0000065 magnetization augmentation part 2.0417095 magnetization Broyden mixing: rms(total) = 0.71442E-02 rms(broyden)= 0.71415E-02 rms(prec ) = 0.10493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6939 4.2665 2.4314 2.4314 1.1506 1.1506 1.0608 0.8859 0.9341 0.9341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2827.52083242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35128242 PAW double counting = 5707.66731462 -5646.21332298 entropy T*S EENTRO = 0.01987706 eigenvalues EBANDS = -563.39577760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39925098 eV energy without entropy = -90.41912804 energy(sigma->0) = -90.40587667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1860167E-02 (-0.3243238E-04) number of electron 50.0000065 magnetization augmentation part 2.0408516 magnetization Broyden mixing: rms(total) = 0.55530E-02 rms(broyden)= 0.55522E-02 rms(prec ) = 0.78950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7743 5.1192 2.6753 2.3627 1.4359 1.0543 1.0543 1.0807 1.0807 0.9400 0.9400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2828.01714523 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36364781 PAW double counting = 5710.42944153 -5648.97758573 entropy T*S EENTRO = 0.01983215 eigenvalues EBANDS = -562.91150958 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40111114 eV energy without entropy = -90.42094329 energy(sigma->0) = -90.40772186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1493450E-02 (-0.1109582E-03) number of electron 50.0000066 magnetization augmentation part 2.0432824 magnetization Broyden mixing: rms(total) = 0.40139E-02 rms(broyden)= 0.40079E-02 rms(prec ) = 0.55145E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8349 5.8718 2.8087 2.5879 1.7627 1.0171 1.0171 1.1321 1.1321 1.0307 0.9639 0.8593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2827.87034780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34345132 PAW double counting = 5702.89111696 -5641.43409405 entropy T*S EENTRO = 0.01984302 eigenvalues EBANDS = -563.04478196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40260459 eV energy without entropy = -90.42244762 energy(sigma->0) = -90.40921893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7255522E-03 (-0.1533833E-04) number of electron 50.0000066 magnetization augmentation part 2.0430390 magnetization Broyden mixing: rms(total) = 0.29134E-02 rms(broyden)= 0.29132E-02 rms(prec ) = 0.36399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8307 6.2048 2.9338 2.3290 2.1977 1.0379 1.0379 1.1676 1.1676 1.0047 1.0047 0.9416 0.9416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2827.96713682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34537712 PAW double counting = 5705.62100760 -5644.16543379 entropy T*S EENTRO = 0.01985341 eigenvalues EBANDS = -562.94920557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40333015 eV energy without entropy = -90.42318356 energy(sigma->0) = -90.40994795 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3137650E-03 (-0.9569049E-05) number of electron 50.0000065 magnetization augmentation part 2.0428222 magnetization Broyden mixing: rms(total) = 0.10951E-02 rms(broyden)= 0.10938E-02 rms(prec ) = 0.14911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9425 7.0358 3.4939 2.4756 2.3273 1.6029 1.0568 1.0568 1.1810 1.1810 1.0286 1.0286 0.8921 0.8921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2827.91443344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34149495 PAW double counting = 5706.32194066 -5644.86594996 entropy T*S EENTRO = 0.01983383 eigenvalues EBANDS = -562.99873786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40364391 eV energy without entropy = -90.42347774 energy(sigma->0) = -90.41025519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1762848E-03 (-0.4877399E-05) number of electron 50.0000065 magnetization augmentation part 2.0422909 magnetization Broyden mixing: rms(total) = 0.78477E-03 rms(broyden)= 0.78365E-03 rms(prec ) = 0.10056E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9242 7.2643 3.9736 2.6190 2.2115 1.5801 1.0608 1.0608 1.1466 1.1466 1.1145 1.1145 0.9686 0.8667 0.8112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2827.96630733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34498253 PAW double counting = 5709.04271078 -5647.58759303 entropy T*S EENTRO = 0.01981846 eigenvalues EBANDS = -562.94963952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40382020 eV energy without entropy = -90.42363865 energy(sigma->0) = -90.41042635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2687414E-04 (-0.4342398E-06) number of electron 50.0000065 magnetization augmentation part 2.0423344 magnetization Broyden mixing: rms(total) = 0.60521E-03 rms(broyden)= 0.60514E-03 rms(prec ) = 0.76441E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9359 7.4931 4.0346 2.5457 2.0826 2.0826 1.0749 1.0749 1.2750 1.2750 1.2217 1.2217 1.0276 0.9234 0.8527 0.8527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2827.95195582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34409372 PAW double counting = 5708.37434225 -5646.91905814 entropy T*S EENTRO = 0.01983171 eigenvalues EBANDS = -562.96330870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40384707 eV energy without entropy = -90.42367878 energy(sigma->0) = -90.41045764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.5083977E-04 (-0.9873551E-06) number of electron 50.0000065 magnetization augmentation part 2.0424064 magnetization Broyden mixing: rms(total) = 0.36580E-03 rms(broyden)= 0.36561E-03 rms(prec ) = 0.47158E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9513 7.6612 4.3883 2.7551 2.7551 2.1531 1.5502 1.0658 1.0658 1.0389 1.0389 1.0917 1.0917 0.9100 0.9100 0.8893 0.8553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2827.93702266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34371684 PAW double counting = 5707.15810602 -5645.70270522 entropy T*S EENTRO = 0.01984319 eigenvalues EBANDS = -562.97804400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40389791 eV energy without entropy = -90.42374110 energy(sigma->0) = -90.41051231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.9103659E-05 (-0.4442958E-06) number of electron 50.0000065 magnetization augmentation part 2.0424064 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.05705672 -Hartree energ DENC = -2827.92991995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34337073 PAW double counting = 5706.96424908 -5645.50872487 entropy T*S EENTRO = 0.01983420 eigenvalues EBANDS = -562.98492412 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40390701 eV energy without entropy = -90.42374122 energy(sigma->0) = -90.41051842 -------------------------------------------------------------------------------------------------------- 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 -79.6911 2 -79.6870 3 -79.6246 4 -79.6310 5 -93.1100 6 -93.1125 7 -92.9755 8 -92.8412 9 -39.6521 10 -39.6286 11 -39.6386 12 -39.6459 13 -39.5524 14 -39.6284 15 -39.7829 16 -39.7734 17 -39.8300 18 -44.0352 E-fermi : -5.7948 XC(G=0): -2.6679 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1996 2.00000 2 -24.0040 2.00000 3 -23.6611 2.00000 4 -23.3348 2.00000 5 -14.0837 2.00000 6 -13.3685 2.00000 7 -12.6545 2.00000 8 -11.6122 2.00000 9 -10.5540 2.00000 10 -9.7471 2.00000 11 -9.4494 2.00000 12 -9.2840 2.00000 13 -9.0011 2.00000 14 -8.5966 2.00000 15 -8.4575 2.00000 16 -8.1806 2.00000 17 -7.9202 2.00000 18 -7.6358 2.00000 19 -7.1276 2.00000 20 -6.8267 2.00000 21 -6.6944 2.00000 22 -6.5289 2.00000 23 -6.4597 2.00003 24 -6.1479 2.03158 25 -5.9493 1.96520 26 -0.0579 0.00000 27 0.0818 0.00000 28 0.5303 0.00000 29 0.6059 0.00000 30 0.7071 0.00000 31 1.1268 0.00000 32 1.3921 0.00000 33 1.5053 0.00000 34 1.5426 0.00000 35 1.7107 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2002 2.00000 2 -24.0046 2.00000 3 -23.6616 2.00000 4 -23.3353 2.00000 5 -14.0839 2.00000 6 -13.3689 2.00000 7 -12.6550 2.00000 8 -11.6125 2.00000 9 -10.5536 2.00000 10 -9.7470 2.00000 11 -9.4520 2.00000 12 -9.2843 2.00000 13 -9.0009 2.00000 14 -8.5972 2.00000 15 -8.4575 2.00000 16 -8.1801 2.00000 17 -7.9210 2.00000 18 -7.6364 2.00000 19 -7.1303 2.00000 20 -6.8280 2.00000 21 -6.6954 2.00000 22 -6.5289 2.00000 23 -6.4629 2.00002 24 -6.1415 2.03423 25 -5.9556 1.98193 26 -0.0001 0.00000 27 0.1384 0.00000 28 0.5414 0.00000 29 0.6471 0.00000 30 0.7554 0.00000 31 0.8782 0.00000 32 1.2670 0.00000 33 1.4234 0.00000 34 1.6412 0.00000 35 1.7088 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 ----------------------------------------------------------------------------------------------- -.429E+02 0.168E+03 0.501E+02 0.454E+02 -.183E+03 -.561E+02 -.250E+01 0.151E+02 0.592E+01 0.413E-04 -.657E-04 0.509E-03 -.153E+02 -.404E+02 0.128E+03 -.313E+00 0.358E+02 -.138E+03 0.157E+02 0.462E+01 0.104E+02 0.980E-03 0.393E-03 0.246E-03 0.165E+02 0.652E+02 -.159E+03 -.510E+01 -.695E+02 0.175E+03 -.114E+02 0.430E+01 -.152E+02 0.244E-04 -.603E-03 0.206E-03 0.105E+03 -.142E+03 0.511E+02 -.133E+03 0.137E+03 -.741E+02 0.285E+02 0.513E+01 0.231E+02 -.701E-03 0.608E-03 -.170E-03 0.100E+03 0.142E+03 -.215E+01 -.103E+03 -.145E+03 0.193E+01 0.264E+01 0.238E+01 0.226E+00 -.103E-02 -.294E-03 0.101E-02 -.159E+03 0.601E+02 0.320E+02 0.162E+03 -.609E+02 -.320E+02 -.380E+01 0.794E+00 -.457E-01 0.130E-02 0.320E-04 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(eV) --------------------------------------------------- free energy TOTEN = -90.4039070141 eV energy without entropy= -90.4237412180 energy(sigma->0) = -90.41051842 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.980 0.005 4.219 2 1.234 2.972 0.005 4.212 3 1.237 2.971 0.005 4.213 4 1.243 2.951 0.010 4.205 5 0.670 0.955 0.307 1.932 6 0.670 0.958 0.309 1.938 7 0.674 0.959 0.298 1.931 8 0.686 0.978 0.203 1.867 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 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 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.689 User time (sec): 159.805 System time (sec): 0.884 Elapsed time (sec): 160.988 Maximum memory used (kb): 889552. Average memory used (kb): N/A Minor page faults: 173331 Major page faults: 0 Voluntary context switches: 5157