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 07:47:56 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 0.261 0.491- 5 1.64 6 1.64 2 0.554 0.506 0.426- 6 1.64 8 1.65 3 0.286 0.347 0.677- 7 1.64 5 1.64 4 0.247 0.580 0.555- 18 0.97 7 1.65 5 0.325 0.229 0.569- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.596 0.349 0.447- 11 1.50 12 1.50 1 1.64 2 1.64 7 0.244 0.503 0.702- 14 1.49 13 1.50 3 1.64 4 1.65 8 0.578 0.666 0.400- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.343 0.104 0.646- 5 1.48 10 0.218 0.214 0.467- 5 1.48 11 0.648 0.291 0.319- 6 1.50 12 0.701 0.342 0.555- 6 1.50 13 0.105 0.512 0.758- 7 1.50 14 0.344 0.560 0.797- 7 1.49 15 0.452 0.737 0.434- 8 1.49 16 0.616 0.690 0.258- 8 1.49 17 0.691 0.716 0.485- 8 1.50 18 0.198 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) 0.464856270 0.261055640 0.490947080 0.553777590 0.505596770 0.425726990 0.286122830 0.346926090 0.676789230 0.246749650 0.580308310 0.555289810 0.324635120 0.228954770 0.569056520 0.595982990 0.348699530 0.447115600 0.244012730 0.503401670 0.701687890 0.578339710 0.666285430 0.399832080 0.343305250 0.104107590 0.646145160 0.217991640 0.214449870 0.467025390 0.647835450 0.291139040 0.318790440 0.700544010 0.341774190 0.554903810 0.105360810 0.511822980 0.757705180 0.344318670 0.559635620 0.796663930 0.451542220 0.737402320 0.433636020 0.615594080 0.690498970 0.257517270 0.690816290 0.716384980 0.485248410 0.198300640 0.664074050 0.546977400 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) 0.46485627 0.26105564 0.49094708 0.55377759 0.50559677 0.42572699 0.28612283 0.34692609 0.67678923 0.24674965 0.58030831 0.55528981 0.32463512 0.22895477 0.56905652 0.59598299 0.34869953 0.44711560 0.24401273 0.50340167 0.70168789 0.57833971 0.66628543 0.39983208 0.34330525 0.10410759 0.64614516 0.21799164 0.21444987 0.46702539 0.64783545 0.29113904 0.31879044 0.70054401 0.34177419 0.55490381 0.10536081 0.51182298 0.75770518 0.34431867 0.55963562 0.79666393 0.45154222 0.73740232 0.43363602 0.61559408 0.69049897 0.25751727 0.69081629 0.71638498 0.48524841 0.19830064 0.66407405 0.54697740 position of ions in cartesian coordinates (Angst): 4.64856270 2.61055640 4.90947080 5.53777590 5.05596770 4.25726990 2.86122830 3.46926090 6.76789230 2.46749650 5.80308310 5.55289810 3.24635120 2.28954770 5.69056520 5.95982990 3.48699530 4.47115600 2.44012730 5.03401670 7.01687890 5.78339710 6.66285430 3.99832080 3.43305250 1.04107590 6.46145160 2.17991640 2.14449870 4.67025390 6.47835450 2.91139040 3.18790440 7.00544010 3.41774190 5.54903810 1.05360810 5.11822980 7.57705180 3.44318670 5.59635620 7.96663930 4.51542220 7.37402320 4.33636020 6.15594080 6.90498970 2.57517270 6.90816290 7.16384980 4.85248410 1.98300640 6.64074050 5.46977400 -------------------------------------------------------------------------------------------------------- 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 1338 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3667884E+03 (-0.1429204E+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 = 884.21082745 -Hartree energ DENC = -2678.83766914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77201131 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00626081 eigenvalues EBANDS = -271.08785891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.78838951 eV energy without entropy = 366.78212870 energy(sigma->0) = 366.78630257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3657137E+03 (-0.3544982E+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 = 884.21082745 -Hartree energ DENC = -2678.83766914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77201131 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00367419 eigenvalues EBANDS = -636.79892740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.07473440 eV energy without entropy = 1.07106021 energy(sigma->0) = 1.07350967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9717640E+02 (-0.9688881E+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 = 884.21082745 -Hartree energ DENC = -2678.83766914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77201131 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02536728 eigenvalues EBANDS = -733.99702254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.10166766 eV energy without entropy = -96.12703493 energy(sigma->0) = -96.11012341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4172657E+01 (-0.4163631E+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 = 884.21082745 -Hartree energ DENC = -2678.83766914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77201131 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02714758 eigenvalues EBANDS = -738.17146013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27432494 eV energy without entropy = -100.30147252 energy(sigma->0) = -100.28337414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8185606E-01 (-0.8182706E-01) number of electron 49.9999864 magnetization augmentation part 2.6831613 magnetization Broyden mixing: rms(total) = 0.22276E+01 rms(broyden)= 0.22265E+01 rms(prec ) = 0.27416E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2678.83766914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77201131 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02709419 eigenvalues EBANDS = -738.25326280 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.35618100 eV energy without entropy = -100.38327519 energy(sigma->0) = -100.36521240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8686877E+01 (-0.3125715E+01) number of electron 49.9999883 magnetization augmentation part 2.1176541 magnetization Broyden mixing: rms(total) = 0.11660E+01 rms(broyden)= 0.11656E+01 rms(prec ) = 0.13041E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 1.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2782.94732610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.53277043 PAW double counting = 3107.20310069 -3045.63002289 entropy T*S EENTRO = 0.02618689 eigenvalues EBANDS = -630.69999186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66930420 eV energy without entropy = -91.69549109 energy(sigma->0) = -91.67803316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8485713E+00 (-0.1808238E+00) number of electron 49.9999885 magnetization augmentation part 2.0342426 magnetization Broyden mixing: rms(total) = 0.48488E+00 rms(broyden)= 0.48478E+00 rms(prec ) = 0.59668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2598 1.1206 1.3989 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2809.36987368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.62030188 PAW double counting = 4717.34399682 -4655.88575889 entropy T*S EENTRO = 0.02641250 eigenvalues EBANDS = -605.40179015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82073287 eV energy without entropy = -90.84714538 energy(sigma->0) = -90.82953704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4076437E+00 (-0.5483317E-01) number of electron 49.9999885 magnetization augmentation part 2.0528935 magnetization Broyden mixing: rms(total) = 0.17969E+00 rms(broyden)= 0.17964E+00 rms(prec ) = 0.24991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3999 2.0792 1.0602 1.0602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2825.21957541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89137542 PAW double counting = 5432.16337637 -5370.71623246 entropy T*S EENTRO = 0.02551552 eigenvalues EBANDS = -590.40352728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41308919 eV energy without entropy = -90.43860471 energy(sigma->0) = -90.42159437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9001211E-01 (-0.1454173E-01) number of electron 49.9999884 magnetization augmentation part 2.0626463 magnetization Broyden mixing: rms(total) = 0.62225E-01 rms(broyden)= 0.62105E-01 rms(prec ) = 0.11643E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3144 2.2643 1.1158 1.1158 0.7619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2838.99953942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.77537391 PAW double counting = 5729.67198009 -5668.26943597 entropy T*S EENTRO = 0.02636092 eigenvalues EBANDS = -577.37379526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32307708 eV energy without entropy = -90.34943800 energy(sigma->0) = -90.33186406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1832406E-01 (-0.4276497E-02) number of electron 49.9999884 magnetization augmentation part 2.0549881 magnetization Broyden mixing: rms(total) = 0.36848E-01 rms(broyden)= 0.36838E-01 rms(prec ) = 0.74041E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 2.2111 1.5954 1.0282 1.0282 0.7666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2845.98080306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12313723 PAW double counting = 5792.35396070 -5730.97589022 entropy T*S EENTRO = 0.02450089 eigenvalues EBANDS = -570.69563720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30475303 eV energy without entropy = -90.32925392 energy(sigma->0) = -90.31291999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2032065E-02 (-0.1643976E-02) number of electron 49.9999885 magnetization augmentation part 2.0485364 magnetization Broyden mixing: rms(total) = 0.30447E-01 rms(broyden)= 0.30384E-01 rms(prec ) = 0.58394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3738 2.3178 2.3178 1.0409 1.0409 0.7628 0.7628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2850.68308673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25496811 PAW double counting = 5763.73302734 -5702.33961661 entropy T*S EENTRO = 0.02400319 eigenvalues EBANDS = -566.14205903 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30678509 eV energy without entropy = -90.33078828 energy(sigma->0) = -90.31478615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1951174E-02 (-0.4143534E-03) number of electron 49.9999884 magnetization augmentation part 2.0504301 magnetization Broyden mixing: rms(total) = 0.15518E-01 rms(broyden)= 0.15434E-01 rms(prec ) = 0.33896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3998 2.5445 2.5445 1.1703 1.1703 0.9622 0.7036 0.7036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2853.47679000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31594637 PAW double counting = 5735.72570947 -5674.31144680 entropy T*S EENTRO = 0.02467556 eigenvalues EBANDS = -563.43280951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30873627 eV energy without entropy = -90.33341183 energy(sigma->0) = -90.31696145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.3364206E-02 (-0.3465640E-03) number of electron 49.9999884 magnetization augmentation part 2.0528604 magnetization Broyden mixing: rms(total) = 0.10805E-01 rms(broyden)= 0.10792E-01 rms(prec ) = 0.21272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4208 2.7722 2.5153 1.5385 1.1240 1.1240 0.8959 0.6981 0.6981 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2855.05962004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33101655 PAW double counting = 5718.83217196 -5657.39996584 entropy T*S EENTRO = 0.02405242 eigenvalues EBANDS = -561.88573416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31210047 eV energy without entropy = -90.33615289 energy(sigma->0) = -90.32011794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3551708E-02 (-0.1590427E-03) number of electron 49.9999884 magnetization augmentation part 2.0519855 magnetization Broyden mixing: rms(total) = 0.53782E-02 rms(broyden)= 0.53739E-02 rms(prec ) = 0.11747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6224 4.3527 2.5300 2.1236 1.1418 1.1418 1.0364 0.9080 0.6837 0.6837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2856.73225777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36833969 PAW double counting = 5718.02093324 -5656.59016542 entropy T*S EENTRO = 0.02418232 eigenvalues EBANDS = -560.25266288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31565218 eV energy without entropy = -90.33983449 energy(sigma->0) = -90.32371295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2922284E-02 (-0.8431991E-04) number of electron 49.9999885 magnetization augmentation part 2.0506838 magnetization Broyden mixing: rms(total) = 0.56245E-02 rms(broyden)= 0.56185E-02 rms(prec ) = 0.92584E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6154 4.4817 2.5780 2.2810 1.1125 1.1125 1.1453 1.1453 0.9150 0.6913 0.6913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2857.66720325 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37528566 PAW double counting = 5716.13825478 -5654.70762653 entropy T*S EENTRO = 0.02403031 eigenvalues EBANDS = -559.32729407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31857446 eV energy without entropy = -90.34260478 energy(sigma->0) = -90.32658457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.2192837E-02 (-0.5524820E-04) number of electron 49.9999884 magnetization augmentation part 2.0518293 magnetization Broyden mixing: rms(total) = 0.46349E-02 rms(broyden)= 0.46163E-02 rms(prec ) = 0.77282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7484 5.8184 2.7672 2.3400 1.7946 1.1268 1.1268 0.6939 0.6939 0.9763 0.9763 0.9188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2857.75435890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36757245 PAW double counting = 5716.34045700 -5654.90846331 entropy T*S EENTRO = 0.02431483 eigenvalues EBANDS = -559.23626801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32076730 eV energy without entropy = -90.34508213 energy(sigma->0) = -90.32887224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1212214E-02 (-0.2788139E-04) number of electron 49.9999884 magnetization augmentation part 2.0519364 magnetization Broyden mixing: rms(total) = 0.37547E-02 rms(broyden)= 0.37532E-02 rms(prec ) = 0.51990E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7213 5.9675 2.9046 2.3007 2.0966 1.1257 1.1257 0.9721 0.9721 0.9234 0.8875 0.6897 0.6897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2857.73534922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35965425 PAW double counting = 5715.84399630 -5654.41218192 entropy T*S EENTRO = 0.02418644 eigenvalues EBANDS = -559.24826401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32197951 eV energy without entropy = -90.34616595 energy(sigma->0) = -90.33004166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.4747262E-03 (-0.1318476E-04) number of electron 49.9999884 magnetization augmentation part 2.0516520 magnetization Broyden mixing: rms(total) = 0.16169E-02 rms(broyden)= 0.16157E-02 rms(prec ) = 0.25089E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7563 6.4835 3.2632 2.3901 2.0807 1.1123 1.1123 1.1824 1.1824 1.0278 0.6918 0.6918 0.8577 0.7563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2857.78440375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36084800 PAW double counting = 5717.73664758 -5656.30515701 entropy T*S EENTRO = 0.02417076 eigenvalues EBANDS = -559.20053846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32245424 eV energy without entropy = -90.34662500 energy(sigma->0) = -90.33051116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.2531180E-03 (-0.7861243E-05) number of electron 49.9999884 magnetization augmentation part 2.0513738 magnetization Broyden mixing: rms(total) = 0.13939E-02 rms(broyden)= 0.13906E-02 rms(prec ) = 0.18028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7158 6.6314 3.3881 2.4291 2.1240 1.3548 1.0582 1.0582 1.0014 1.0014 0.8772 0.6921 0.6921 0.8569 0.8569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2857.78737212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36091220 PAW double counting = 5718.55630086 -5657.12474741 entropy T*S EENTRO = 0.02412719 eigenvalues EBANDS = -559.19790672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32270736 eV energy without entropy = -90.34683455 energy(sigma->0) = -90.33074976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1115821E-03 (-0.1018261E-05) number of electron 49.9999884 magnetization augmentation part 2.0513695 magnetization Broyden mixing: rms(total) = 0.11182E-02 rms(broyden)= 0.11178E-02 rms(prec ) = 0.14398E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8325 7.2208 3.9148 2.4807 2.4807 1.6343 1.1012 1.1012 1.1733 1.1733 1.2483 0.6928 0.6928 0.8560 0.8560 0.8621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2857.79146660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36126028 PAW double counting = 5718.03823871 -5656.60659682 entropy T*S EENTRO = 0.02412082 eigenvalues EBANDS = -559.19435396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32281894 eV energy without entropy = -90.34693976 energy(sigma->0) = -90.33085921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.1143928E-03 (-0.4211800E-05) number of electron 49.9999884 magnetization augmentation part 2.0513654 magnetization Broyden mixing: rms(total) = 0.78904E-03 rms(broyden)= 0.78804E-03 rms(prec ) = 0.10754E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8121 7.4836 4.2115 2.5378 2.5378 1.5762 1.5063 1.0567 1.0567 1.1333 1.1333 0.9183 0.9183 0.8610 0.6913 0.6913 0.6800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2857.77733224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36071273 PAW double counting = 5716.93059071 -5655.49889159 entropy T*S EENTRO = 0.02411479 eigenvalues EBANDS = -559.20810639 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32293333 eV energy without entropy = -90.34704812 energy(sigma->0) = -90.33097160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1508792E-04 (-0.3577609E-06) number of electron 49.9999884 magnetization augmentation part 2.0513897 magnetization Broyden mixing: rms(total) = 0.47313E-03 rms(broyden)= 0.47306E-03 rms(prec ) = 0.64463E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8051 7.6059 4.4747 2.5369 2.5369 1.8660 1.1075 1.1075 1.1404 1.1404 1.1573 1.1573 0.6922 0.6922 1.0130 0.8649 0.8649 0.7295 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2857.77528408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36065412 PAW double counting = 5717.01306402 -5655.58139353 entropy T*S EENTRO = 0.02411989 eigenvalues EBANDS = -559.21008748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32294842 eV energy without entropy = -90.34706831 energy(sigma->0) = -90.33098838 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.1165929E-04 (-0.7859911E-06) number of electron 49.9999884 magnetization augmentation part 2.0514112 magnetization Broyden mixing: rms(total) = 0.24770E-03 rms(broyden)= 0.24644E-03 rms(prec ) = 0.32671E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7766 7.6914 4.6770 2.6284 2.6284 1.9570 1.0014 1.0014 1.3613 1.1141 1.1141 0.9775 0.9775 0.6921 0.6921 0.8727 0.8727 0.8598 0.8598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2857.77392893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36061203 PAW double counting = 5717.01170395 -5655.58000939 entropy T*S EENTRO = 0.02412938 eigenvalues EBANDS = -559.21144575 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32296008 eV energy without entropy = -90.34708946 energy(sigma->0) = -90.33100321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5311828E-05 (-0.1157432E-06) number of electron 49.9999884 magnetization augmentation part 2.0514112 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.21082745 -Hartree energ DENC = -2857.77044382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36045118 PAW double counting = 5716.80095964 -5655.36924242 entropy T*S EENTRO = 0.02412844 eigenvalues EBANDS = -559.21479705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32296539 eV energy without entropy = -90.34709383 energy(sigma->0) = -90.33100820 -------------------------------------------------------------------------------------------------------- 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 -79.6474 2 -79.5729 3 -79.6117 4 -79.5693 5 -93.0580 6 -93.0968 7 -92.9467 8 -92.6615 9 -39.6238 10 -39.6102 11 -39.5514 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------------------------------------------------------------------------------------- Total -3.6654209 -3.3977620 -3.1217654 0.0811182 -0.3133399 -0.1756152 in kB -5.8726542 -5.4438172 -5.0016217 0.1299658 -0.5020260 -0.2813667 external PRESSURE = -5.4393644 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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0.960E-04 -.215E-04 -.318E+02 -.246E+02 -.156E+02 0.341E+02 0.256E+02 0.174E+02 -.229E+01 -.103E+01 -.173E+01 -.750E-04 0.398E-04 -.191E-04 0.553E+02 -.903E+02 0.145E+02 -.593E+02 0.974E+02 -.155E+02 0.404E+01 -.713E+01 0.961E+00 -.324E-04 0.166E-03 0.763E-04 ----------------------------------------------------------------------------------------------- 0.740E+01 -.309E+02 -.136E+02 0.853E-13 -.568E-13 0.728E-13 -.741E+01 0.309E+02 0.136E+02 -.968E-03 -.310E-03 0.172E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64856 2.61056 4.90947 0.144045 0.041323 -0.040983 5.53778 5.05597 4.25727 0.106276 -0.149810 -0.036456 2.86123 3.46926 6.76789 -0.030534 -0.046661 -0.123907 2.46750 5.80308 5.55290 0.014346 0.097480 -0.045594 3.24635 2.28955 5.69057 0.069890 0.165788 0.059023 5.95983 3.48700 4.47116 0.113404 0.088156 -0.012973 2.44013 5.03402 7.01688 -0.139061 -0.009810 0.135919 5.78340 6.66285 3.99832 -0.025819 -0.037888 0.101989 3.43305 1.04108 6.46145 -0.001395 -0.114042 0.084290 2.17992 2.14450 4.67025 -0.094140 0.019524 -0.051046 6.47835 2.91139 3.18790 -0.087118 0.085346 0.141892 7.00544 3.41774 5.54904 -0.167788 -0.024008 -0.118122 1.05361 5.11823 7.57705 0.108990 -0.063244 0.044516 3.44319 5.59636 7.96664 -0.036887 0.034609 -0.028506 4.51542 7.37402 4.33636 0.116010 0.038654 -0.046895 6.15594 6.90499 2.57517 -0.037467 -0.013261 -0.057350 6.90816 7.16385 4.85248 -0.077460 -0.028753 0.012015 1.98301 6.64074 5.46977 0.024709 -0.083402 -0.017812 ----------------------------------------------------------------------------------- total drift: -0.003448 -0.011915 -0.006842 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3229653913 eV energy without entropy= -90.3470938324 energy(sigma->0) = -90.33100820 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.980 0.004 4.215 3 1.234 2.977 0.005 4.216 4 1.244 2.948 0.010 4.203 5 0.671 0.958 0.311 1.939 6 0.666 0.949 0.310 1.924 7 0.673 0.960 0.302 1.935 8 0.686 0.975 0.204 1.865 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.151 0.001 0.000 0.151 12 0.150 0.001 0.000 0.151 13 0.152 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 0.160 -------------------------------------------------- tot 9.15 15.74 1.15 26.05 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): 160.201 User time (sec): 159.309 System time (sec): 0.892 Elapsed time (sec): 160.352 Maximum memory used (kb): 888864. Average memory used (kb): N/A Minor page faults: 176721 Major page faults: 0 Voluntary context switches: 2523