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 07:39:27 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.465 0.262 0.491- 5 1.64 6 1.64 2 0.554 0.506 0.427- 6 1.64 8 1.65 3 0.285 0.347 0.677- 7 1.64 5 1.65 4 0.243 0.579 0.554- 18 0.97 7 1.66 5 0.324 0.229 0.569- 9 1.48 10 1.48 1 1.64 3 1.65 6 0.596 0.349 0.447- 11 1.50 12 1.51 1 1.64 2 1.64 7 0.243 0.503 0.701- 14 1.49 13 1.50 3 1.64 4 1.66 8 0.580 0.667 0.400- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.344 0.104 0.646- 5 1.48 10 0.218 0.214 0.467- 5 1.48 11 0.648 0.292 0.318- 6 1.50 12 0.701 0.341 0.555- 6 1.51 13 0.105 0.511 0.760- 7 1.50 14 0.344 0.560 0.795- 7 1.49 15 0.453 0.738 0.435- 8 1.49 16 0.616 0.690 0.257- 8 1.49 17 0.694 0.717 0.484- 8 1.50 18 0.195 0.664 0.547- 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) 0.464718580 0.261710110 0.491186320 0.554496200 0.506333930 0.426575520 0.285070110 0.346544670 0.676848530 0.243402380 0.579332140 0.554441440 0.324489390 0.228757300 0.568895380 0.596172000 0.349004630 0.447346210 0.242992080 0.503173540 0.701392770 0.580042700 0.666912860 0.399853890 0.343635630 0.104194240 0.645919600 0.218321900 0.214052920 0.466576250 0.647945820 0.291642610 0.318371240 0.701215010 0.341429530 0.555376910 0.104800620 0.511241230 0.759617540 0.344329250 0.559964750 0.795212630 0.453421040 0.737521250 0.434899430 0.616322270 0.690322820 0.257281420 0.693608080 0.716865550 0.483977700 0.195102880 0.663513770 0.547285470 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) 0.46471858 0.26171011 0.49118632 0.55449620 0.50633393 0.42657552 0.28507011 0.34654467 0.67684853 0.24340238 0.57933214 0.55444144 0.32448939 0.22875730 0.56889538 0.59617200 0.34900463 0.44734621 0.24299208 0.50317354 0.70139277 0.58004270 0.66691286 0.39985389 0.34363563 0.10419424 0.64591960 0.21832190 0.21405292 0.46657625 0.64794582 0.29164261 0.31837124 0.70121501 0.34142953 0.55537691 0.10480062 0.51124123 0.75961754 0.34432925 0.55996475 0.79521263 0.45342104 0.73752125 0.43489943 0.61632227 0.69032282 0.25728142 0.69360808 0.71686555 0.48397770 0.19510288 0.66351377 0.54728547 position of ions in cartesian coordinates (Angst): 4.64718580 2.61710110 4.91186320 5.54496200 5.06333930 4.26575520 2.85070110 3.46544670 6.76848530 2.43402380 5.79332140 5.54441440 3.24489390 2.28757300 5.68895380 5.96172000 3.49004630 4.47346210 2.42992080 5.03173540 7.01392770 5.80042700 6.66912860 3.99853890 3.43635630 1.04194240 6.45919600 2.18321900 2.14052920 4.66576250 6.47945820 2.91642610 3.18371240 7.01215010 3.41429530 5.55376910 1.04800620 5.11241230 7.59617540 3.44329250 5.59964750 7.95212630 4.53421040 7.37521250 4.34899430 6.16322270 6.90322820 2.57281420 6.93608080 7.16865550 4.83977700 1.95102880 6.63513770 5.47285470 -------------------------------------------------------------------------------------------------------- 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 1337 Maximum index for augmentation-charges 4064 (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) : 0.3662007E+03 (-0.1429023E+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 = 877.45723881 -Hartree energ DENC = -2672.72628182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73653158 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00843158 eigenvalues EBANDS = -271.00000916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.20072900 eV energy without entropy = 366.19229741 energy(sigma->0) = 366.19791847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3651573E+03 (-0.3540446E+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 = 877.45723881 -Hartree energ DENC = -2672.72628182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73653158 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00405279 eigenvalues EBANDS = -636.15292821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.04343116 eV energy without entropy = 1.03937836 energy(sigma->0) = 1.04208022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9710162E+02 (-0.9681266E+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 = 877.45723881 -Hartree energ DENC = -2672.72628182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73653158 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02505116 eigenvalues EBANDS = -733.27555109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.05819336 eV energy without entropy = -96.08324452 energy(sigma->0) = -96.06654374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4187851E+01 (-0.4178066E+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 = 877.45723881 -Hartree energ DENC = -2672.72628182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73653158 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02669134 eigenvalues EBANDS = -737.46504219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24604428 eV energy without entropy = -100.27273562 energy(sigma->0) = -100.25494139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8242993E-01 (-0.8240079E-01) number of electron 49.9999840 magnetization augmentation part 2.6816118 magnetization Broyden mixing: rms(total) = 0.22230E+01 rms(broyden)= 0.22219E+01 rms(prec ) = 0.27373E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2672.72628182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73653158 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02665785 eigenvalues EBANDS = -737.54743863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32847421 eV energy without entropy = -100.35513206 energy(sigma->0) = -100.33736016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8670490E+01 (-0.3126383E+01) number of electron 49.9999862 magnetization augmentation part 2.1156163 magnetization Broyden mixing: rms(total) = 0.11636E+01 rms(broyden)= 0.11632E+01 rms(prec ) = 0.13015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1637 1.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2776.73622010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.49174356 PAW double counting = 3100.92628378 -3039.34798785 entropy T*S EENTRO = 0.02606816 eigenvalues EBANDS = -630.11026175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65798419 eV energy without entropy = -91.68405235 energy(sigma->0) = -91.66667358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8423299E+00 (-0.1812465E+00) number of electron 49.9999864 magnetization augmentation part 2.0322049 magnetization Broyden mixing: rms(total) = 0.48493E+00 rms(broyden)= 0.48483E+00 rms(prec ) = 0.59682E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 1.1223 1.3942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2802.99666991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.56769408 PAW double counting = 4699.99762387 -4638.53049792 entropy T*S EENTRO = 0.02640633 eigenvalues EBANDS = -604.97260075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81565429 eV energy without entropy = -90.84206062 energy(sigma->0) = -90.82445640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4062739E+00 (-0.5498911E-01) number of electron 49.9999864 magnetization augmentation part 2.0511063 magnetization Broyden mixing: rms(total) = 0.18037E+00 rms(broyden)= 0.18031E+00 rms(prec ) = 0.25115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3964 2.0723 1.0584 1.0584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2818.73986371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.83311377 PAW double counting = 5408.76083579 -5347.30285537 entropy T*S EENTRO = 0.02567139 eigenvalues EBANDS = -590.07867225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40938037 eV energy without entropy = -90.43505176 energy(sigma->0) = -90.41793750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9047746E-01 (-0.1448340E-01) number of electron 49.9999863 magnetization augmentation part 2.0608623 magnetization Broyden mixing: rms(total) = 0.63161E-01 rms(broyden)= 0.63035E-01 rms(prec ) = 0.11766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3117 2.2642 1.1138 1.1138 0.7551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2832.42486019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.71229527 PAW double counting = 5702.70319333 -5641.28931173 entropy T*S EENTRO = 0.02629845 eigenvalues EBANDS = -577.13890804 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31890291 eV energy without entropy = -90.34520136 energy(sigma->0) = -90.32766906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1884466E-01 (-0.4422390E-02) number of electron 49.9999864 magnetization augmentation part 2.0531342 magnetization Broyden mixing: rms(total) = 0.37139E-01 rms(broyden)= 0.37128E-01 rms(prec ) = 0.74327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3207 2.2128 1.5790 1.0239 1.0239 0.7641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2839.48441158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06670839 PAW double counting = 5767.66386442 -5706.27493086 entropy T*S EENTRO = 0.02438154 eigenvalues EBANDS = -570.38806015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30005825 eV energy without entropy = -90.32443979 energy(sigma->0) = -90.30818543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2007922E-02 (-0.1669777E-02) number of electron 49.9999864 magnetization augmentation part 2.0466594 magnetization Broyden mixing: rms(total) = 0.30663E-01 rms(broyden)= 0.30600E-01 rms(prec ) = 0.58756E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3705 2.3120 2.3120 1.0389 1.0389 0.7606 0.7606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2844.13295877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19751935 PAW double counting = 5738.88764372 -5677.48362374 entropy T*S EENTRO = 0.02394762 eigenvalues EBANDS = -565.88698436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30206617 eV energy without entropy = -90.32601379 energy(sigma->0) = -90.31004871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1934692E-02 (-0.4202837E-03) number of electron 49.9999864 magnetization augmentation part 2.0486231 magnetization Broyden mixing: rms(total) = 0.15597E-01 rms(broyden)= 0.15511E-01 rms(prec ) = 0.34154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3992 2.5449 2.5449 1.1680 1.1680 0.9632 0.7028 0.7028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2846.94859405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25898066 PAW double counting = 5710.39109306 -5648.96591688 entropy T*S EENTRO = 0.02457155 eigenvalues EBANDS = -563.15652521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30400086 eV energy without entropy = -90.32857241 energy(sigma->0) = -90.31219138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3368180E-02 (-0.3517141E-03) number of electron 49.9999864 magnetization augmentation part 2.0510260 magnetization Broyden mixing: rms(total) = 0.10969E-01 rms(broyden)= 0.10954E-01 rms(prec ) = 0.21510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4134 2.7643 2.5143 1.5010 1.1200 1.1200 0.8965 0.6954 0.6954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2848.55495106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27493689 PAW double counting = 5693.60397869 -5632.16094347 entropy T*S EENTRO = 0.02394064 eigenvalues EBANDS = -561.58672073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30736904 eV energy without entropy = -90.33130968 energy(sigma->0) = -90.31534925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3432794E-02 (-0.1486798E-03) number of electron 49.9999864 magnetization augmentation part 2.0501542 magnetization Broyden mixing: rms(total) = 0.54904E-02 rms(broyden)= 0.54844E-02 rms(prec ) = 0.12048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6255 4.3750 2.5327 2.1211 1.1385 1.1385 1.0479 0.9108 0.6824 0.6824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2850.18739877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31194166 PAW double counting = 5693.28678263 -5631.84539193 entropy T*S EENTRO = 0.02409572 eigenvalues EBANDS = -559.99322116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31080184 eV energy without entropy = -90.33489756 energy(sigma->0) = -90.31883374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3068859E-02 (-0.9322851E-04) number of electron 49.9999864 magnetization augmentation part 2.0487508 magnetization Broyden mixing: rms(total) = 0.56758E-02 rms(broyden)= 0.56687E-02 rms(prec ) = 0.93538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6166 4.5072 2.5837 2.2827 1.1070 1.1070 1.1431 1.1431 0.9147 0.6884 0.6884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2851.17176417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31954047 PAW double counting = 5691.31994374 -5629.87869881 entropy T*S EENTRO = 0.02393135 eigenvalues EBANDS = -559.01921327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31387070 eV energy without entropy = -90.33780204 energy(sigma->0) = -90.32184781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.2098702E-02 (-0.4980967E-04) number of electron 49.9999864 magnetization augmentation part 2.0498892 magnetization Broyden mixing: rms(total) = 0.46389E-02 rms(broyden)= 0.46196E-02 rms(prec ) = 0.78648E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7571 5.8483 2.7991 2.3472 1.8149 1.1304 1.1304 0.6914 0.6914 0.9761 0.9761 0.9227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2851.24788785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31176282 PAW double counting = 5691.24320539 -5629.80036703 entropy T*S EENTRO = 0.02421420 eigenvalues EBANDS = -558.93928694 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31596940 eV energy without entropy = -90.34018359 energy(sigma->0) = -90.32404080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1307862E-02 (-0.3293755E-04) number of electron 49.9999864 magnetization augmentation part 2.0501525 magnetization Broyden mixing: rms(total) = 0.38613E-02 rms(broyden)= 0.38596E-02 rms(prec ) = 0.53290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7052 5.9860 2.8768 2.3287 2.0425 1.1097 1.1097 0.9251 0.9251 0.6866 0.6866 0.9177 0.8686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2851.22385955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30304430 PAW double counting = 5690.32599248 -5628.88311023 entropy T*S EENTRO = 0.02408394 eigenvalues EBANDS = -558.95581820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31727726 eV energy without entropy = -90.34136120 energy(sigma->0) = -90.32530524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.3878873E-03 (-0.1024477E-04) number of electron 49.9999864 magnetization augmentation part 2.0498466 magnetization Broyden mixing: rms(total) = 0.17196E-02 rms(broyden)= 0.17187E-02 rms(prec ) = 0.26369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7677 6.5305 3.2767 2.4142 2.0920 1.1429 1.1429 1.1883 1.1883 1.0147 0.6895 0.6895 0.8677 0.7433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2851.27289429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30477251 PAW double counting = 5692.25020764 -5630.80780929 entropy T*S EENTRO = 0.02406800 eigenvalues EBANDS = -558.90839973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31766515 eV energy without entropy = -90.34173314 energy(sigma->0) = -90.32568781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.3141550E-03 (-0.1234731E-04) number of electron 49.9999864 magnetization augmentation part 2.0494712 magnetization Broyden mixing: rms(total) = 0.17051E-02 rms(broyden)= 0.17013E-02 rms(prec ) = 0.21922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7294 6.6423 3.4104 2.4517 2.1181 1.4436 0.9274 0.9274 1.0704 1.0704 0.6895 0.6895 0.9523 0.9523 0.8659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2851.28713596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30533498 PAW double counting = 5693.71806579 -5632.27574148 entropy T*S EENTRO = 0.02402238 eigenvalues EBANDS = -558.89491502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31797930 eV energy without entropy = -90.34200169 energy(sigma->0) = -90.32598676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1024745E-03 (-0.1440303E-05) number of electron 49.9999864 magnetization augmentation part 2.0494626 magnetization Broyden mixing: rms(total) = 0.12581E-02 rms(broyden)= 0.12577E-02 rms(prec ) = 0.16040E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7998 7.1113 3.6892 2.4440 2.4440 1.6433 1.1200 1.1200 1.1651 1.1651 1.1729 0.6906 0.6906 0.9087 0.8160 0.8160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2851.29073309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30558373 PAW double counting = 5692.97966825 -5631.53729602 entropy T*S EENTRO = 0.02401745 eigenvalues EBANDS = -558.89171211 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31808178 eV energy without entropy = -90.34209923 energy(sigma->0) = -90.32608759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 604 total energy-change (2. order) :-0.9716734E-04 (-0.5370348E-05) number of electron 49.9999864 magnetization augmentation part 2.0495014 magnetization Broyden mixing: rms(total) = 0.10288E-02 rms(broyden)= 0.10275E-02 rms(prec ) = 0.14129E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7961 7.3971 4.1699 2.5042 2.5042 1.6536 1.0381 1.0381 1.3297 1.1168 1.1168 0.9576 0.9576 0.6888 0.6888 0.8388 0.7368 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2851.27308479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30471763 PAW double counting = 5691.62619896 -5630.18369534 entropy T*S EENTRO = 0.02400882 eigenvalues EBANDS = -558.90871423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31817894 eV energy without entropy = -90.34218777 energy(sigma->0) = -90.32618189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1636672E-04 (-0.4973431E-06) number of electron 49.9999864 magnetization augmentation part 2.0495247 magnetization Broyden mixing: rms(total) = 0.48828E-03 rms(broyden)= 0.48798E-03 rms(prec ) = 0.65787E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7902 7.5518 4.4410 2.5339 2.5339 1.8190 1.0629 1.0629 1.1295 1.1295 1.1622 1.1622 0.6897 0.6897 0.9771 0.8938 0.8938 0.6997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2851.27403737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30486757 PAW double counting = 5691.92244924 -5630.47998584 entropy T*S EENTRO = 0.02401943 eigenvalues EBANDS = -558.90789835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31819531 eV energy without entropy = -90.34221474 energy(sigma->0) = -90.32620179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1425403E-04 (-0.8968174E-06) number of electron 49.9999864 magnetization augmentation part 2.0495439 magnetization Broyden mixing: rms(total) = 0.21794E-03 rms(broyden)= 0.21655E-03 rms(prec ) = 0.28723E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7749 7.6682 4.6719 2.6958 2.5878 2.0641 1.0038 1.0038 1.3241 1.1078 1.1078 0.8948 0.8948 0.6897 0.6897 0.9600 0.9600 0.8313 0.7936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2851.27036951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30471431 PAW double counting = 5691.82647284 -5630.38398434 entropy T*S EENTRO = 0.02402702 eigenvalues EBANDS = -558.91145989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31820957 eV energy without entropy = -90.34223658 energy(sigma->0) = -90.32621857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.8609840E-05 (-0.1541916E-06) number of electron 49.9999864 magnetization augmentation part 2.0495439 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.45723881 -Hartree energ DENC = -2851.26699594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30461403 PAW double counting = 5691.65485023 -5630.21234659 entropy T*S EENTRO = 0.02402865 eigenvalues EBANDS = -558.91475856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31821818 eV energy without entropy = -90.34224682 energy(sigma->0) = -90.32622772 -------------------------------------------------------------------------------------------------------- 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 -79.6495 2 -79.5612 3 -79.5996 4 -79.5747 5 -93.0579 6 -93.1119 7 -92.9530 8 -92.6685 9 -39.6372 10 -39.6164 11 -39.5391 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------------------------------------------------------------------------------------- Total -3.9262561 -3.6827327 -3.3808114 0.0861944 -0.3728983 -0.1180511 in kB -6.2905585 -5.9003909 -5.4166594 0.1380987 -0.5974492 -0.1891387 external PRESSURE = -5.8692029 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.386E-04 0.280E-04 -.318E+02 -.245E+02 -.153E+02 0.341E+02 0.255E+02 0.170E+02 -.231E+01 -.102E+01 -.170E+01 -.101E-03 -.169E-04 -.501E-04 0.549E+02 -.903E+02 0.135E+02 -.588E+02 0.972E+02 -.144E+02 0.400E+01 -.710E+01 0.858E+00 -.140E-03 0.380E-03 0.219E-04 ----------------------------------------------------------------------------------------------- 0.647E+01 -.310E+02 -.137E+02 -.924E-13 0.284E-13 0.355E-14 -.646E+01 0.310E+02 0.137E+02 0.353E-03 -.166E-02 0.638E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64719 2.61710 4.91186 0.180477 0.061618 -0.057935 5.54496 5.06334 4.26576 0.140083 -0.180860 -0.033037 2.85070 3.46545 6.76849 -0.024453 -0.061156 -0.166231 2.43402 5.79332 5.54441 -0.032708 0.164012 -0.016654 3.24489 2.28757 5.68895 0.067990 0.251415 0.094068 5.96172 3.49005 4.47346 0.165896 0.108173 -0.003512 2.42992 5.03174 7.01393 -0.166853 -0.041331 0.167495 5.80043 6.66913 3.99854 -0.032170 -0.113310 0.134406 3.43636 1.04194 6.45920 0.000098 -0.146888 0.100905 2.18322 2.14053 4.66576 -0.110577 0.013008 -0.062012 6.47946 2.91643 3.18371 -0.116759 0.108421 0.206433 7.01215 3.41430 5.55377 -0.229164 -0.022721 -0.181494 1.04801 5.11241 7.59618 0.165357 -0.058144 0.009601 3.44329 5.59965 7.95213 -0.052941 0.034113 -0.057411 4.53421 7.37521 4.34899 0.109258 0.073562 -0.049733 6.16322 6.90323 2.57281 -0.042008 -0.003796 -0.076745 6.93608 7.16866 4.83978 -0.088292 -0.031583 0.013919 1.95103 6.63514 5.47285 0.066767 -0.154533 -0.022064 ----------------------------------------------------------------------------------- total drift: 0.005565 -0.003056 0.001832 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3182181751 eV energy without entropy= -90.3422468239 energy(sigma->0) = -90.32622772 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.985 0.004 4.221 2 1.231 2.978 0.004 4.213 3 1.234 2.976 0.005 4.215 4 1.245 2.946 0.010 4.201 5 0.671 0.958 0.310 1.938 6 0.665 0.945 0.307 1.917 7 0.673 0.957 0.300 1.931 8 0.686 0.975 0.203 1.864 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.150 0.001 0.000 0.151 12 0.150 0.001 0.000 0.150 13 0.151 0.001 0.000 0.152 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 0.152 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.15 15.73 1.15 26.03 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): 163.296 User time (sec): 162.452 System time (sec): 0.844 Elapsed time (sec): 163.590 Maximum memory used (kb): 888456. Average memory used (kb): N/A Minor page faults: 168963 Major page faults: 0 Voluntary context switches: 3865