vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:23:44 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 0.468 0.243 0.471- 5 1.65 6 1.65 2 0.557 0.476 0.367- 6 1.65 8 1.65 3 0.332 0.379 0.659- 5 1.64 7 1.64 4 0.270 0.644 0.627- 18 1.00 7 1.64 5 0.328 0.250 0.557- 9 1.49 10 1.49 3 1.64 1 1.65 6 0.601 0.331 0.431- 11 1.49 12 1.50 2 1.65 1 1.65 7 0.267 0.514 0.726- 13 1.49 14 1.50 4 1.64 3 1.64 8 0.529 0.638 0.372- 16 1.47 17 1.49 15 1.51 2 1.65 9 0.317 0.126 0.639- 5 1.49 10 0.214 0.263 0.462- 5 1.49 11 0.675 0.249 0.330- 6 1.49 12 0.685 0.350 0.554- 6 1.50 13 0.122 0.489 0.747- 7 1.49 14 0.342 0.533 0.855- 7 1.50 15 0.387 0.682 0.339- 8 1.51 16 0.613 0.704 0.271- 8 1.47 17 0.559 0.689 0.508- 8 1.49 18 0.343 0.712 0.616- 4 1.00 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) 0.467972500 0.242765350 0.471463140 0.557285850 0.475743960 0.366678180 0.332273260 0.379028010 0.658862000 0.270192160 0.644049940 0.626841020 0.327758430 0.250134840 0.557262290 0.601229640 0.330907180 0.431185110 0.267300310 0.514161880 0.726448530 0.528510360 0.638175370 0.371807790 0.317132500 0.125663220 0.638695900 0.213657890 0.263068980 0.461815810 0.674615410 0.249378820 0.329918940 0.685003230 0.349998020 0.554033700 0.122094650 0.489470290 0.746852690 0.341867470 0.532819040 0.855477150 0.387440780 0.681958260 0.338719570 0.613396060 0.704448040 0.271021090 0.559353430 0.688613740 0.508349560 0.343002200 0.712133000 0.615625510 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) 0.46797250 0.24276535 0.47146314 0.55728585 0.47574396 0.36667818 0.33227326 0.37902801 0.65886200 0.27019216 0.64404994 0.62684102 0.32775843 0.25013484 0.55726229 0.60122964 0.33090718 0.43118511 0.26730031 0.51416188 0.72644853 0.52851036 0.63817537 0.37180779 0.31713250 0.12566322 0.63869590 0.21365789 0.26306898 0.46181581 0.67461541 0.24937882 0.32991894 0.68500323 0.34999802 0.55403370 0.12209465 0.48947029 0.74685269 0.34186747 0.53281904 0.85547715 0.38744078 0.68195826 0.33871957 0.61339606 0.70444804 0.27102109 0.55935343 0.68861374 0.50834956 0.34300220 0.71213300 0.61562551 position of ions in cartesian coordinates (Angst): 4.67972500 2.42765350 4.71463140 5.57285850 4.75743960 3.66678180 3.32273260 3.79028010 6.58862000 2.70192160 6.44049940 6.26841020 3.27758430 2.50134840 5.57262290 6.01229640 3.30907180 4.31185110 2.67300310 5.14161880 7.26448530 5.28510360 6.38175370 3.71807790 3.17132500 1.25663220 6.38695900 2.13657890 2.63068980 4.61815810 6.74615410 2.49378820 3.29918940 6.85003230 3.49998020 5.54033700 1.22094650 4.89470290 7.46852690 3.41867470 5.32819040 8.55477150 3.87440780 6.81958260 3.38719570 6.13396060 7.04448040 2.71021090 5.59353430 6.88613740 5.08349560 3.43002200 7.12133000 6.15625510 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1343 Maximum index for augmentation-charges 4059 (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) : 0.3647843E+03 (-0.1428614E+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 = 856.32425192 -Hartree energ DENC = -2653.19564071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73861249 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00155762 eigenvalues EBANDS = -270.80933832 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.78426099 eV energy without entropy = 364.78270337 energy(sigma->0) = 364.78374178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3622380E+03 (-0.3501791E+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 = 856.32425192 -Hartree energ DENC = -2653.19564071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73861249 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00242662 eigenvalues EBANDS = -633.04824084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.54622747 eV energy without entropy = 2.54380085 energy(sigma->0) = 2.54541860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9819614E+02 (-0.9786691E+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 = 856.32425192 -Hartree energ DENC = -2653.19564071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73861249 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02412371 eigenvalues EBANDS = -731.26608176 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.64991636 eV energy without entropy = -95.67404007 energy(sigma->0) = -95.65795759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4386145E+01 (-0.4376162E+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 = 856.32425192 -Hartree energ DENC = -2653.19564071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73861249 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03467988 eigenvalues EBANDS = -735.66278311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.03606153 eV energy without entropy = -100.07074142 energy(sigma->0) = -100.04762149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8792379E-01 (-0.8787364E-01) number of electron 50.0000036 magnetization augmentation part 2.6707964 magnetization Broyden mixing: rms(total) = 0.22123E+01 rms(broyden)= 0.22113E+01 rms(prec ) = 0.27222E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2653.19564071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73861249 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03420369 eigenvalues EBANDS = -735.75023070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.12398533 eV energy without entropy = -100.15818901 energy(sigma->0) = -100.13538655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8574808E+01 (-0.3099276E+01) number of electron 50.0000030 magnetization augmentation part 2.1081542 magnetization Broyden mixing: rms(total) = 0.11598E+01 rms(broyden)= 0.11594E+01 rms(prec ) = 0.12927E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 1.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2755.59808643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.46693365 PAW double counting = 3094.86840395 -3033.27528124 entropy T*S EENTRO = 0.02094991 eigenvalues EBANDS = -629.99149999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.54917704 eV energy without entropy = -91.57012696 energy(sigma->0) = -91.55616035 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8045651E+00 (-0.1813489E+00) number of electron 50.0000029 magnetization augmentation part 2.0222301 magnetization Broyden mixing: rms(total) = 0.48197E+00 rms(broyden)= 0.48191E+00 rms(prec ) = 0.58829E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2611 1.1389 1.3833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2781.05813170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.51147137 PAW double counting = 4691.82513499 -4630.34256331 entropy T*S EENTRO = 0.02001937 eigenvalues EBANDS = -605.65994578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74461197 eV energy without entropy = -90.76463133 energy(sigma->0) = -90.75128509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3785620E+00 (-0.5692689E-01) number of electron 50.0000029 magnetization augmentation part 2.0451399 magnetization Broyden mixing: rms(total) = 0.16736E+00 rms(broyden)= 0.16735E+00 rms(prec ) = 0.22753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4672 2.2021 1.0997 1.0997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2795.84573441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.74314757 PAW double counting = 5396.49565272 -5335.01355328 entropy T*S EENTRO = 0.01949980 eigenvalues EBANDS = -591.72446552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36605001 eV energy without entropy = -90.38554981 energy(sigma->0) = -90.37254994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8344527E-01 (-0.1382124E-01) number of electron 50.0000029 magnetization augmentation part 2.0482215 magnetization Broyden mixing: rms(total) = 0.43600E-01 rms(broyden)= 0.43576E-01 rms(prec ) = 0.85326E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4904 2.3471 1.1101 1.1101 1.3941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2811.72689958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.76783199 PAW double counting = 5698.37265511 -5636.94601353 entropy T*S EENTRO = 0.01929780 eigenvalues EBANDS = -576.72887963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28260474 eV energy without entropy = -90.30190253 energy(sigma->0) = -90.28903733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5716185E-02 (-0.4041249E-02) number of electron 50.0000029 magnetization augmentation part 2.0380265 magnetization Broyden mixing: rms(total) = 0.30463E-01 rms(broyden)= 0.30450E-01 rms(prec ) = 0.53474E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5140 2.2423 2.2423 1.1003 1.1003 0.8848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2819.83538109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11117903 PAW double counting = 5732.89966251 -5671.48601281 entropy T*S EENTRO = 0.01932877 eigenvalues EBANDS = -568.94506806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27688855 eV energy without entropy = -90.29621732 energy(sigma->0) = -90.28333147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3654425E-02 (-0.6242946E-03) number of electron 50.0000029 magnetization augmentation part 2.0390857 magnetization Broyden mixing: rms(total) = 0.16516E-01 rms(broyden)= 0.16514E-01 rms(prec ) = 0.34736E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5172 2.6297 1.9942 1.0532 1.0532 1.1863 1.1863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2821.42017027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09984637 PAW double counting = 5689.68232725 -5628.24128826 entropy T*S EENTRO = 0.01922264 eigenvalues EBANDS = -567.37988383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28054298 eV energy without entropy = -90.29976562 energy(sigma->0) = -90.28695052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3273568E-02 (-0.6483699E-03) number of electron 50.0000029 magnetization augmentation part 2.0435210 magnetization Broyden mixing: rms(total) = 0.11688E-01 rms(broyden)= 0.11677E-01 rms(prec ) = 0.22708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5220 2.6194 2.6194 0.9522 1.1283 1.1283 1.1032 1.1032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2823.57582417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15653851 PAW double counting = 5682.27756527 -5620.82255514 entropy T*S EENTRO = 0.01899577 eigenvalues EBANDS = -565.29793990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28381654 eV energy without entropy = -90.30281232 energy(sigma->0) = -90.29014847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.3044350E-02 (-0.1073441E-03) number of electron 50.0000029 magnetization augmentation part 2.0433665 magnetization Broyden mixing: rms(total) = 0.77804E-02 rms(broyden)= 0.77800E-02 rms(prec ) = 0.14825E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6588 3.4504 2.3556 2.1337 0.9355 1.0900 1.0900 1.1076 1.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2824.59803770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14587476 PAW double counting = 5661.48791575 -5600.02835777 entropy T*S EENTRO = 0.01901760 eigenvalues EBANDS = -564.27267666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28686089 eV energy without entropy = -90.30587850 energy(sigma->0) = -90.29320009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2838890E-02 (-0.1592812E-03) number of electron 50.0000029 magnetization augmentation part 2.0415724 magnetization Broyden mixing: rms(total) = 0.52036E-02 rms(broyden)= 0.51993E-02 rms(prec ) = 0.88919E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7357 4.4235 2.6603 2.1922 1.1384 1.1384 1.0633 0.9332 1.0362 1.0362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2826.05666491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18342438 PAW double counting = 5674.16175180 -5612.70340751 entropy T*S EENTRO = 0.01899562 eigenvalues EBANDS = -562.85320227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28969978 eV energy without entropy = -90.30869540 energy(sigma->0) = -90.29603166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.2256846E-02 (-0.3939722E-04) number of electron 50.0000029 magnetization augmentation part 2.0410400 magnetization Broyden mixing: rms(total) = 0.30590E-02 rms(broyden)= 0.30573E-02 rms(prec ) = 0.50694E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7569 5.1809 2.7070 2.2590 1.0667 1.0667 1.3830 1.0909 1.0909 0.9065 0.8174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2826.41331072 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18435620 PAW double counting = 5674.09849575 -5612.64147488 entropy T*S EENTRO = 0.01888885 eigenvalues EBANDS = -562.49831495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29195663 eV energy without entropy = -90.31084548 energy(sigma->0) = -90.29825291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1108573E-02 (-0.2867712E-04) number of electron 50.0000029 magnetization augmentation part 2.0418661 magnetization Broyden mixing: rms(total) = 0.28110E-02 rms(broyden)= 0.28090E-02 rms(prec ) = 0.41316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8446 5.9431 2.9802 2.4945 1.7778 0.9076 1.0301 1.0301 1.0921 1.0921 0.9716 0.9716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2826.51045901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18175139 PAW double counting = 5673.02312754 -5611.56390616 entropy T*S EENTRO = 0.01885786 eigenvalues EBANDS = -562.40183993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29306520 eV energy without entropy = -90.31192306 energy(sigma->0) = -90.29935115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.9111988E-03 (-0.1312774E-04) number of electron 50.0000029 magnetization augmentation part 2.0423540 magnetization Broyden mixing: rms(total) = 0.19221E-02 rms(broyden)= 0.19216E-02 rms(prec ) = 0.25915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8595 6.4884 3.1008 2.5316 2.0508 1.0133 1.0133 1.0931 1.0931 1.0889 0.9072 0.9668 0.9668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2826.56006803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17890769 PAW double counting = 5673.44261622 -5611.98226195 entropy T*S EENTRO = 0.01886948 eigenvalues EBANDS = -562.35144292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29397640 eV energy without entropy = -90.31284588 energy(sigma->0) = -90.30026623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2628453E-03 (-0.9606244E-05) number of electron 50.0000029 magnetization augmentation part 2.0420979 magnetization Broyden mixing: rms(total) = 0.12852E-02 rms(broyden)= 0.12837E-02 rms(prec ) = 0.16855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9176 6.7523 3.5773 2.4719 2.4473 1.5791 0.9958 0.9958 1.0939 1.0939 1.0570 1.0570 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2826.54654473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17757594 PAW double counting = 5674.03537969 -5612.57500664 entropy T*S EENTRO = 0.01887796 eigenvalues EBANDS = -562.36392458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29423924 eV energy without entropy = -90.31311721 energy(sigma->0) = -90.30053190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 495 total energy-change (2. order) :-0.1640154E-03 (-0.2529242E-05) number of electron 50.0000029 magnetization augmentation part 2.0418874 magnetization Broyden mixing: rms(total) = 0.59991E-03 rms(broyden)= 0.59961E-03 rms(prec ) = 0.78341E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9251 7.2028 3.9387 2.6635 2.4078 1.7607 0.9990 0.9990 1.1064 1.1064 1.0178 1.0178 0.9279 0.9019 0.9019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2826.53747732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17762123 PAW double counting = 5674.61706031 -5613.15699738 entropy T*S EENTRO = 0.01885597 eigenvalues EBANDS = -562.37286918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29440326 eV energy without entropy = -90.31325923 energy(sigma->0) = -90.30068858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4048557E-04 (-0.9503642E-06) number of electron 50.0000029 magnetization augmentation part 2.0418172 magnetization Broyden mixing: rms(total) = 0.41085E-03 rms(broyden)= 0.41063E-03 rms(prec ) = 0.52684E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9246 7.5245 4.2028 2.6810 2.2877 1.7277 1.0167 1.0167 1.1277 1.1277 1.1880 1.1024 1.1024 0.9457 0.9457 0.8727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2826.54246723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17821175 PAW double counting = 5674.87074437 -5613.41094952 entropy T*S EENTRO = 0.01885332 eigenvalues EBANDS = -562.36823955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29444375 eV energy without entropy = -90.31329707 energy(sigma->0) = -90.30072819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.2530358E-04 (-0.2378141E-06) number of electron 50.0000029 magnetization augmentation part 2.0418244 magnetization Broyden mixing: rms(total) = 0.28202E-03 rms(broyden)= 0.28198E-03 rms(prec ) = 0.36592E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9581 7.6884 4.6111 2.7702 2.4951 1.9796 1.5143 1.0101 1.0101 1.1396 1.1396 1.0750 1.0750 0.9698 0.9698 0.9410 0.9410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2826.54015745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17812829 PAW double counting = 5674.58012894 -5613.12053634 entropy T*S EENTRO = 0.01885845 eigenvalues EBANDS = -562.37029405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29446905 eV energy without entropy = -90.31332750 energy(sigma->0) = -90.30075520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.2172962E-04 (-0.3414392E-06) number of electron 50.0000029 magnetization augmentation part 2.0418620 magnetization Broyden mixing: rms(total) = 0.20485E-03 rms(broyden)= 0.20479E-03 rms(prec ) = 0.26377E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9144 7.7104 4.6823 2.7803 2.5704 1.9680 1.2241 1.2241 1.0211 1.0211 1.3786 1.1450 1.1450 1.0063 1.0063 0.9556 0.9556 0.7500 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2826.53066151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17764519 PAW double counting = 5674.10931145 -5612.64974626 entropy T*S EENTRO = 0.01885960 eigenvalues EBANDS = -562.37930236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29449078 eV energy without entropy = -90.31335038 energy(sigma->0) = -90.30077731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3000931E-05 (-0.1482613E-06) number of electron 50.0000029 magnetization augmentation part 2.0418620 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 856.32425192 -Hartree energ DENC = -2826.52775897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17750188 PAW double counting = 5673.99314563 -5612.53346383 entropy T*S EENTRO = 0.01885289 eigenvalues EBANDS = -562.38217449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29449378 eV energy without entropy = -90.31334667 energy(sigma->0) = -90.30077808 -------------------------------------------------------------------------------------------------------- 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 -79.6129 2 -79.7768 3 -79.6293 4 -79.6918 5 -93.1231 6 -93.1501 7 -92.9663 8 -92.8713 9 -39.6741 10 -39.6552 11 -39.6029 12 -39.5845 13 -39.4583 14 -39.5437 15 -39.6656 16 -39.7673 17 -39.9220 18 -43.6757 E-fermi : -5.7608 XC(G=0): -2.6592 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1415 2.00000 2 -23.9413 2.00000 3 -23.6355 2.00000 4 -23.2894 2.00000 5 -14.0791 2.00000 6 -13.4963 2.00000 7 -12.6778 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0.138E+02 0.176E+02 0.260E+02 -.952E-04 0.407E-03 0.901E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67973 2.42765 4.71463 -0.053887 0.052354 0.020597 5.57286 4.75744 3.66678 -0.106184 0.011720 -0.004138 3.32273 3.79028 6.58862 0.075098 -0.054822 -0.110291 2.70192 6.44050 6.26841 0.981525 1.333051 -0.385998 3.27758 2.50135 5.57262 0.083289 0.068205 0.005585 6.01230 3.30907 4.31185 -0.037666 -0.144533 0.063315 2.67300 5.14162 7.26449 -0.088411 -0.262027 0.351258 5.28510 6.38175 3.71808 -0.279837 0.027906 -0.107812 3.17132 1.25663 6.38696 0.007942 0.034686 -0.051027 2.13658 2.63069 4.61816 0.035792 -0.006259 0.041887 6.74615 2.49379 3.29919 -0.075518 0.203393 0.003072 6.85003 3.49998 5.54034 -0.095871 0.125385 -0.135868 1.22095 4.89470 7.46853 0.012404 0.023889 0.057343 3.41867 5.32819 8.55477 -0.078353 0.124522 -0.223042 3.87441 6.81958 3.38720 0.225837 -0.442884 0.109266 6.13396 7.04448 2.71021 0.293561 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2.942 0.009 4.191 5 0.671 0.953 0.305 1.929 6 0.669 0.947 0.302 1.917 7 0.671 0.959 0.307 1.938 8 0.684 0.976 0.204 1.864 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.150 0.001 0.000 0.151 15 0.148 0.001 0.000 0.148 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.143 0.005 0.000 0.148 -------------------------------------------------- tot 9.14 15.71 1.14 25.99 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 162.025 User time (sec): 160.770 System time (sec): 1.256 Elapsed time (sec): 162.360 Maximum memory used (kb): 894872. Average memory used (kb): N/A Minor page faults: 157070 Major page faults: 0 Voluntary context switches: 4577