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 20:55:24 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 0.470 0.224 0.488- 5 1.63 6 1.64 2 0.562 0.457 0.388- 6 1.65 8 1.70 3 0.330 0.361 0.674- 7 1.62 5 1.69 4 0.350 0.609 0.555- 7 1.71 8 1.92 5 0.333 0.223 0.576- 9 1.47 10 1.48 1 1.63 3 1.69 6 0.604 0.306 0.441- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.287 0.518 0.685- 14 1.53 13 1.54 3 1.62 4 1.71 8 0.503 0.607 0.437- 17 1.48 16 1.61 2 1.70 4 1.92 9 0.335 0.111 0.671- 5 1.47 10 0.216 0.224 0.486- 5 1.48 11 0.664 0.233 0.327- 6 1.48 12 0.698 0.320 0.555- 6 1.49 13 0.133 0.518 0.691- 7 1.54 14 0.344 0.559 0.821- 7 1.53 15 0.336 0.826 0.415- 16 0.526 0.686 0.300- 8 1.61 17 0.597 0.675 0.529- 8 1.48 18 0.322 0.814 0.493- 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) 0.469772090 0.224130290 0.487911310 0.561941770 0.456569000 0.387644470 0.329588230 0.361441970 0.673912290 0.350296450 0.608630090 0.554748230 0.333140420 0.223403810 0.576395410 0.603855020 0.305692290 0.441108580 0.287226730 0.517722570 0.685118940 0.502506030 0.607367190 0.437374710 0.335113540 0.111031260 0.670736960 0.216419670 0.224337470 0.485764550 0.664037100 0.233331800 0.326661020 0.698320790 0.320102670 0.555338570 0.133272780 0.518037180 0.691083270 0.344483420 0.559445470 0.821047160 0.335713740 0.826023620 0.414674650 0.526131220 0.686414670 0.299596160 0.596585170 0.674907630 0.529040080 0.321681960 0.813928980 0.492901660 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) 0.46977209 0.22413029 0.48791131 0.56194177 0.45656900 0.38764447 0.32958823 0.36144197 0.67391229 0.35029645 0.60863009 0.55474823 0.33314042 0.22340381 0.57639541 0.60385502 0.30569229 0.44110858 0.28722673 0.51772257 0.68511894 0.50250603 0.60736719 0.43737471 0.33511354 0.11103126 0.67073696 0.21641967 0.22433747 0.48576455 0.66403710 0.23333180 0.32666102 0.69832079 0.32010267 0.55533857 0.13327278 0.51803718 0.69108327 0.34448342 0.55944547 0.82104716 0.33571374 0.82602362 0.41467465 0.52613122 0.68641467 0.29959616 0.59658517 0.67490763 0.52904008 0.32168196 0.81392898 0.49290166 position of ions in cartesian coordinates (Angst): 4.69772090 2.24130290 4.87911310 5.61941770 4.56569000 3.87644470 3.29588230 3.61441970 6.73912290 3.50296450 6.08630090 5.54748230 3.33140420 2.23403810 5.76395410 6.03855020 3.05692290 4.41108580 2.87226730 5.17722570 6.85118940 5.02506030 6.07367190 4.37374710 3.35113540 1.11031260 6.70736960 2.16419670 2.24337470 4.85764550 6.64037100 2.33331800 3.26661020 6.98320790 3.20102670 5.55338570 1.33272780 5.18037180 6.91083270 3.44483420 5.59445470 8.21047160 3.35713740 8.26023620 4.14674650 5.26131220 6.86414670 2.99596160 5.96585170 6.74907630 5.29040080 3.21681960 8.13928980 4.92901660 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4060 (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) : 0.3637131E+03 (-0.1420943E+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 = 974.14286243 -Hartree energ DENC = -2782.26259315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.28205324 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00145307 eigenvalues EBANDS = -260.17260398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.71308347 eV energy without entropy = 363.71453654 energy(sigma->0) = 363.71356783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3613827E+03 (-0.3493039E+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 = 974.14286243 -Hartree energ DENC = -2782.26259315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.28205324 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00308099 eigenvalues EBANDS = -621.55983153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.33038997 eV energy without entropy = 2.32730898 energy(sigma->0) = 2.32936298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.9736848E+02 (-0.9695565E+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 = 974.14286243 -Hartree energ DENC = -2782.26259315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.28205324 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01291160 eigenvalues EBANDS = -718.93813720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.03808509 eV energy without entropy = -95.05099668 energy(sigma->0) = -95.04238895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4243067E+01 (-0.4226856E+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 = 974.14286243 -Hartree energ DENC = -2782.26259315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.28205324 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01311093 eigenvalues EBANDS = -723.18140387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.28115242 eV energy without entropy = -99.29426335 energy(sigma->0) = -99.28552273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.8708042E-01 (-0.8704779E-01) number of electron 50.0000000 magnetization augmentation part 2.6673839 magnetization Broyden mixing: rms(total) = 0.21673E+01 rms(broyden)= 0.21664E+01 rms(prec ) = 0.26885E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2782.26259315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.28205324 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01303217 eigenvalues EBANDS = -723.26840552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.36823284 eV energy without entropy = -99.38126501 energy(sigma->0) = -99.37257690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8496620E+01 (-0.3148886E+01) number of electron 49.9999998 magnetization augmentation part 2.0648379 magnetization Broyden mixing: rms(total) = 0.11321E+01 rms(broyden)= 0.11316E+01 rms(prec ) = 0.12637E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1171 1.1171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2882.33088044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.94511018 PAW double counting = 2990.05468358 -2928.32418270 entropy T*S EENTRO = 0.01173590 eigenvalues EBANDS = -620.00609298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87161282 eV energy without entropy = -90.88334873 energy(sigma->0) = -90.87552479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7696047E+00 (-0.1674123E+00) number of electron 49.9999997 magnetization augmentation part 1.9914620 magnetization Broyden mixing: rms(total) = 0.48540E+00 rms(broyden)= 0.48534E+00 rms(prec ) = 0.59270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2404 1.0909 1.3899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2902.81174813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.69170504 PAW double counting = 4383.51793699 -4321.80389876 entropy T*S EENTRO = 0.01168959 eigenvalues EBANDS = -600.48570651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10200815 eV energy without entropy = -90.11369773 energy(sigma->0) = -90.10590468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3729139E+00 (-0.6745387E-01) number of electron 49.9999999 magnetization augmentation part 2.0159708 magnetization Broyden mixing: rms(total) = 0.17099E+00 rms(broyden)= 0.17097E+00 rms(prec ) = 0.23296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4330 2.1257 1.0867 1.0867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2917.83192587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.93633866 PAW double counting = 5041.60161818 -4979.86213292 entropy T*S EENTRO = 0.01164625 eigenvalues EBANDS = -586.36265217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72909425 eV energy without entropy = -89.74074050 energy(sigma->0) = -89.73297633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8709024E-01 (-0.1486269E-01) number of electron 49.9999999 magnetization augmentation part 2.0085493 magnetization Broyden mixing: rms(total) = 0.51058E-01 rms(broyden)= 0.51033E-01 rms(prec ) = 0.91650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4076 2.2937 1.0106 1.0106 1.3154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2933.95719322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93740476 PAW double counting = 5282.27212227 -5220.59165702 entropy T*S EENTRO = 0.01162085 eigenvalues EBANDS = -571.09231527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64200401 eV energy without entropy = -89.65362486 energy(sigma->0) = -89.64587763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.9697825E-02 (-0.2001476E-02) number of electron 49.9999999 magnetization augmentation part 2.0059358 magnetization Broyden mixing: rms(total) = 0.28948E-01 rms(broyden)= 0.28942E-01 rms(prec ) = 0.60251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5052 2.2111 2.2111 1.0772 1.0772 0.9490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2939.76525029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.17939770 PAW double counting = 5295.10286016 -5233.42413136 entropy T*S EENTRO = 0.01163218 eigenvalues EBANDS = -565.51482820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.63230619 eV energy without entropy = -89.64393837 energy(sigma->0) = -89.63618358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.1306922E-02 (-0.1468635E-02) number of electron 49.9999999 magnetization augmentation part 2.0092823 magnetization Broyden mixing: rms(total) = 0.17817E-01 rms(broyden)= 0.17807E-01 rms(prec ) = 0.37835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4475 2.4704 2.1553 1.0182 1.0182 1.0114 1.0114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2943.94693580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.26527649 PAW double counting = 5252.91652331 -5191.21761223 entropy T*S EENTRO = 0.01164359 eigenvalues EBANDS = -561.44052209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.63361311 eV energy without entropy = -89.64525669 energy(sigma->0) = -89.63749430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1887499E-02 (-0.3566417E-03) number of electron 49.9999999 magnetization augmentation part 2.0059120 magnetization Broyden mixing: rms(total) = 0.10832E-01 rms(broyden)= 0.10828E-01 rms(prec ) = 0.26209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5074 2.5893 2.5893 0.9522 1.1547 1.1547 1.0560 1.0560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2946.07901241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.32982806 PAW double counting = 5254.23857543 -5192.53733811 entropy T*S EENTRO = 0.01163347 eigenvalues EBANDS = -559.37720067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.63550061 eV energy without entropy = -89.64713407 energy(sigma->0) = -89.63937843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.4366043E-02 (-0.3714736E-03) number of electron 49.9999999 magnetization augmentation part 2.0096769 magnetization Broyden mixing: rms(total) = 0.10812E-01 rms(broyden)= 0.10807E-01 rms(prec ) = 0.18093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6055 3.3427 2.5274 1.9858 0.9209 1.0672 1.0672 0.9665 0.9665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2947.77892944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.32794716 PAW double counting = 5232.13139833 -5170.41119003 entropy T*S EENTRO = 0.01163056 eigenvalues EBANDS = -557.69873686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.63986665 eV energy without entropy = -89.65149721 energy(sigma->0) = -89.64374350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.2717420E-02 (-0.1425820E-03) number of electron 49.9999999 magnetization augmentation part 2.0068357 magnetization Broyden mixing: rms(total) = 0.57220E-02 rms(broyden)= 0.57194E-02 rms(prec ) = 0.10038E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7012 4.2754 2.6887 1.9858 1.1057 1.1057 1.1804 0.9372 1.0160 1.0160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2949.43086750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37383592 PAW double counting = 5243.52113176 -5181.80465359 entropy T*S EENTRO = 0.01163128 eigenvalues EBANDS = -556.09167556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64258407 eV energy without entropy = -89.65421535 energy(sigma->0) = -89.64646116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 805 total energy-change (2. order) :-0.2913540E-02 (-0.1629615E-03) number of electron 49.9999999 magnetization augmentation part 2.0065401 magnetization Broyden mixing: rms(total) = 0.62461E-02 rms(broyden)= 0.62415E-02 rms(prec ) = 0.86628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7020 4.8326 2.7089 2.1819 0.9974 0.9974 1.1720 1.1720 0.9063 1.0260 1.0260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2949.85723264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36621719 PAW double counting = 5241.96651744 -5180.25047401 entropy T*S EENTRO = 0.01163646 eigenvalues EBANDS = -555.66017568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64549761 eV energy without entropy = -89.65713407 energy(sigma->0) = -89.64937643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 957 total energy-change (2. order) :-0.1167489E-02 (-0.4488183E-04) number of electron 49.9999999 magnetization augmentation part 2.0071746 magnetization Broyden mixing: rms(total) = 0.37304E-02 rms(broyden)= 0.37293E-02 rms(prec ) = 0.52103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7296 5.6278 2.5173 2.5173 1.5453 1.0141 1.0141 1.0280 1.0280 0.8660 0.9340 0.9340 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2949.96149974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36637387 PAW double counting = 5243.05352482 -5181.33630475 entropy T*S EENTRO = 0.01163521 eigenvalues EBANDS = -555.55840814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64666510 eV energy without entropy = -89.65830031 energy(sigma->0) = -89.65054350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.6769339E-03 (-0.2693411E-04) number of electron 49.9999999 magnetization augmentation part 2.0071363 magnetization Broyden mixing: rms(total) = 0.18399E-02 rms(broyden)= 0.18373E-02 rms(prec ) = 0.28858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7867 6.3532 2.7923 2.4040 1.8956 1.0704 0.9160 1.0496 1.0496 1.0204 1.0204 0.9344 0.9344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2950.02658822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36697153 PAW double counting = 5243.85449750 -5182.13773104 entropy T*S EENTRO = 0.01163390 eigenvalues EBANDS = -555.49413933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64734203 eV energy without entropy = -89.65897593 energy(sigma->0) = -89.65122000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.6736488E-03 (-0.1019789E-04) number of electron 49.9999999 magnetization augmentation part 2.0074342 magnetization Broyden mixing: rms(total) = 0.14462E-02 rms(broyden)= 0.14453E-02 rms(prec ) = 0.20778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8704 6.9961 3.2971 2.6149 2.0969 1.5440 0.9884 0.9884 1.0500 1.0500 0.9028 0.8745 0.9562 0.9562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2949.92478716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35885342 PAW double counting = 5241.42327184 -5179.70564798 entropy T*S EENTRO = 0.01163349 eigenvalues EBANDS = -555.58935292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64801568 eV energy without entropy = -89.65964917 energy(sigma->0) = -89.65189351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3529605E-03 (-0.5001517E-05) number of electron 49.9999999 magnetization augmentation part 2.0073453 magnetization Broyden mixing: rms(total) = 0.80798E-03 rms(broyden)= 0.80741E-03 rms(prec ) = 0.10764E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8851 7.2134 3.6962 2.4753 2.4753 1.5843 0.9676 0.9676 1.0776 1.0776 0.9998 0.9998 0.9939 0.9939 0.8689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2949.94930883 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35965525 PAW double counting = 5242.19884730 -5180.48171414 entropy T*S EENTRO = 0.01163431 eigenvalues EBANDS = -555.56549615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64836864 eV energy without entropy = -89.66000295 energy(sigma->0) = -89.65224674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.1043890E-03 (-0.2251795E-05) number of electron 49.9999999 magnetization augmentation part 2.0072638 magnetization Broyden mixing: rms(total) = 0.51003E-03 rms(broyden)= 0.50948E-03 rms(prec ) = 0.67463E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9164 7.5556 4.2192 2.5937 2.4707 1.8065 0.9761 0.9761 1.2890 1.0210 1.0210 1.0600 1.0600 0.8897 0.9036 0.9036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2949.94990447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35950303 PAW double counting = 5242.37402305 -5180.65713764 entropy T*S EENTRO = 0.01163476 eigenvalues EBANDS = -555.56460539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64847303 eV energy without entropy = -89.66010779 energy(sigma->0) = -89.65235129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.4108854E-04 (-0.6796191E-06) number of electron 49.9999999 magnetization augmentation part 2.0071832 magnetization Broyden mixing: rms(total) = 0.39148E-03 rms(broyden)= 0.39135E-03 rms(prec ) = 0.50737E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9191 7.7563 4.4656 2.5323 2.5323 2.0277 1.5883 0.9822 0.9822 1.0900 1.0900 0.9795 0.9795 0.9636 0.9636 0.8864 0.8864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2949.95601837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36017004 PAW double counting = 5242.79790068 -5181.08113845 entropy T*S EENTRO = 0.01163464 eigenvalues EBANDS = -555.55907629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64851412 eV energy without entropy = -89.66014876 energy(sigma->0) = -89.65239233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1628656E-04 (-0.4101810E-06) number of electron 49.9999999 magnetization augmentation part 2.0072093 magnetization Broyden mixing: rms(total) = 0.14920E-03 rms(broyden)= 0.14895E-03 rms(prec ) = 0.19218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9227 7.8456 4.6711 2.6940 2.6940 2.0803 1.6834 0.9872 0.9872 1.1393 1.1393 0.9944 0.9944 1.0483 1.0483 0.9030 0.8880 0.8880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2949.94547517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35971571 PAW double counting = 5242.60626807 -5180.88934606 entropy T*S EENTRO = 0.01163439 eigenvalues EBANDS = -555.56934097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64853041 eV energy without entropy = -89.66016480 energy(sigma->0) = -89.65240854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.8455024E-05 (-0.1720402E-06) number of electron 49.9999999 magnetization augmentation part 2.0072093 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 974.14286243 -Hartree energ DENC = -2949.94231671 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.35958171 PAW double counting = 5242.38407552 -5180.66711358 entropy T*S EENTRO = 0.01163439 eigenvalues EBANDS = -555.57241382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64853886 eV energy without entropy = -89.66017326 energy(sigma->0) = -89.65241699 -------------------------------------------------------------------------------------------------------- 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 -79.8280 2 -79.8849 3 -79.4324 4 -79.1049 5 -93.1812 6 -93.2524 7 -93.0237 8 -94.0045 9 -39.8185 10 -39.8424 11 -39.8310 12 -39.7662 13 -39.3694 14 -39.3030 15 -39.9691 16 -39.9236 17 -39.8220 18 -40.0831 E-fermi : -5.4506 XC(G=0): -2.6326 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2208 2.00000 2 -23.6582 2.00000 3 -23.3873 2.00000 4 -22.3393 2.00000 5 -14.1333 2.00000 6 -13.0055 2.00000 7 -12.5698 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-.175E+02 0.578E+01 0.141E+02 -.700E-03 0.941E-03 0.556E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69772 2.24130 4.87911 0.259783 -0.197807 -0.197724 5.61942 4.56569 3.87644 -0.882751 1.098524 0.644965 3.29588 3.61442 6.73912 0.225175 -1.604500 -0.792117 3.50296 6.08630 5.54748 1.661749 -1.126108 -1.192421 3.33140 2.23404 5.76395 -0.090555 1.300073 0.958139 6.03855 3.05692 4.41109 -0.099128 0.160744 0.014365 2.87227 5.17723 6.85119 0.208127 0.837169 -0.425119 5.02506 6.07367 4.37375 -0.533952 -0.285857 0.808446 3.35114 1.11031 6.70737 -0.018149 -0.332598 0.069508 2.16420 2.24337 4.85765 -0.137372 -0.059642 -0.115819 6.64037 2.33332 3.26661 0.015590 -0.001426 -0.019884 6.98321 3.20103 5.55339 -0.001215 -0.042306 0.019142 1.33273 5.18037 6.91083 0.742345 0.387370 -0.273166 3.44483 5.59445 8.21047 -0.213415 0.157924 -0.715713 3.35714 8.26024 4.14675 -0.305729 0.130896 1.314101 5.26131 6.86415 2.99596 -1.223250 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2.852 0.004 4.102 5 0.674 0.951 0.295 1.920 6 0.674 0.956 0.302 1.932 7 0.667 0.912 0.283 1.863 8 0.666 0.819 0.199 1.684 9 0.154 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.146 0.001 0.000 0.146 14 0.147 0.001 0.000 0.147 15 0.150 0.001 0.000 0.152 16 0.136 0.000 0.000 0.136 17 0.153 0.001 0.000 0.153 18 0.145 0.001 0.000 0.146 -------------------------------------------------- tot 9.13 15.38 1.10 25.61 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 165.957 User time (sec): 165.113 System time (sec): 0.844 Elapsed time (sec): 166.082 Maximum memory used (kb): 889048. Average memory used (kb): N/A Minor page faults: 135830 Major page faults: 0 Voluntary context switches: 2907