vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:44:01 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 0.478 0.216 0.501- 6 1.64 5 1.64 2 0.585 0.454 0.429- 8 1.64 6 1.64 3 0.313 0.353 0.667- 5 1.64 7 1.65 4 0.350 0.563 0.502- 7 1.65 8 1.65 5 0.336 0.212 0.585- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.614 0.295 0.455- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.291 0.515 0.647- 13 1.48 14 1.49 4 1.65 3 1.65 8 0.496 0.592 0.431- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.343 0.104 0.685- 5 1.48 10 0.227 0.192 0.485- 5 1.49 11 0.662 0.234 0.327- 6 1.49 12 0.716 0.283 0.562- 6 1.49 13 0.145 0.543 0.648- 7 1.48 14 0.364 0.582 0.758- 7 1.49 15 0.338 0.927 0.500- 18 0.75 16 0.471 0.635 0.291- 8 1.48 17 0.570 0.694 0.509- 8 1.49 18 0.311 0.878 0.550- 15 0.75 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) 0.477772030 0.215649770 0.500807800 0.585209120 0.454497280 0.429046800 0.312933090 0.352511930 0.666627600 0.350103780 0.563379670 0.501695460 0.336403550 0.212286860 0.584680180 0.614047030 0.294744570 0.454516580 0.290670530 0.514509870 0.647122770 0.496249450 0.591704920 0.430893220 0.342584080 0.103942220 0.685497610 0.226788790 0.191625050 0.485480130 0.661725090 0.234244420 0.327360480 0.716383990 0.282770010 0.562102710 0.145101100 0.543321950 0.647550420 0.363748490 0.582493780 0.757950050 0.338155810 0.927000900 0.499931720 0.470975960 0.635473180 0.291444630 0.570325330 0.694472430 0.508701330 0.310908600 0.877889030 0.549648220 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) 0.47777203 0.21564977 0.50080780 0.58520912 0.45449728 0.42904680 0.31293309 0.35251193 0.66662760 0.35010378 0.56337967 0.50169546 0.33640355 0.21228686 0.58468018 0.61404703 0.29474457 0.45451658 0.29067053 0.51450987 0.64712277 0.49624945 0.59170492 0.43089322 0.34258408 0.10394222 0.68549761 0.22678879 0.19162505 0.48548013 0.66172509 0.23424442 0.32736048 0.71638399 0.28277001 0.56210271 0.14510110 0.54332195 0.64755042 0.36374849 0.58249378 0.75795005 0.33815581 0.92700090 0.49993172 0.47097596 0.63547318 0.29144463 0.57032533 0.69447243 0.50870133 0.31090860 0.87788903 0.54964822 position of ions in cartesian coordinates (Angst): 4.77772030 2.15649770 5.00807800 5.85209120 4.54497280 4.29046800 3.12933090 3.52511930 6.66627600 3.50103780 5.63379670 5.01695460 3.36403550 2.12286860 5.84680180 6.14047030 2.94744570 4.54516580 2.90670530 5.14509870 6.47122770 4.96249450 5.91704920 4.30893220 3.42584080 1.03942220 6.85497610 2.26788790 1.91625050 4.85480130 6.61725090 2.34244420 3.27360480 7.16383990 2.82770010 5.62102710 1.45101100 5.43321950 6.47550420 3.63748490 5.82493780 7.57950050 3.38155810 9.27000900 4.99931720 4.70975960 6.35473180 2.91444630 5.70325330 6.94472430 5.08701330 3.10908600 8.77889030 5.49648220 -------------------------------------------------------------------------------------------------------- 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 1344 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3717323E+03 (-0.1432424E+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 = 1092.42230934 -Hartree energ DENC = -2883.34009036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14443175 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00724743 eigenvalues EBANDS = -270.22644218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.73227397 eV energy without entropy = 371.72502654 energy(sigma->0) = 371.72985816 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3679832E+03 (-0.3563083E+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 = 1092.42230934 -Hartree energ DENC = -2883.34009036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14443175 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00940159 eigenvalues EBANDS = -638.21182514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.74904518 eV energy without entropy = 3.73964358 energy(sigma->0) = 3.74591131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1004362E+03 (-0.1001199E+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 = 1092.42230934 -Hartree energ DENC = -2883.34009036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14443175 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01436869 eigenvalues EBANDS = -738.65301274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.68717533 eV energy without entropy = -96.70154402 energy(sigma->0) = -96.69196489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4509732E+01 (-0.4498539E+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 = 1092.42230934 -Hartree energ DENC = -2883.34009036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14443175 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01679448 eigenvalues EBANDS = -743.16517101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.19690781 eV energy without entropy = -101.21370229 energy(sigma->0) = -101.20250597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8862176E-01 (-0.8857224E-01) number of electron 49.9999944 magnetization augmentation part 2.7014617 magnetization Broyden mixing: rms(total) = 0.22726E+01 rms(broyden)= 0.22717E+01 rms(prec ) = 0.27751E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -2883.34009036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14443175 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01653354 eigenvalues EBANDS = -743.25353182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28552956 eV energy without entropy = -101.30206310 energy(sigma->0) = -101.29104074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8661253E+01 (-0.3093394E+01) number of electron 49.9999953 magnetization augmentation part 2.1328265 magnetization Broyden mixing: rms(total) = 0.11881E+01 rms(broyden)= 0.11878E+01 rms(prec ) = 0.13202E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1917 1.1917 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -2985.30197024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.97197992 PAW double counting = 3160.19278062 -3098.58700431 entropy T*S EENTRO = 0.01777663 eigenvalues EBANDS = -637.97529962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62427644 eV energy without entropy = -92.64205308 energy(sigma->0) = -92.63020199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8575066E+00 (-0.1725272E+00) number of electron 49.9999953 magnetization augmentation part 2.0467407 magnetization Broyden mixing: rms(total) = 0.48049E+00 rms(broyden)= 0.48042E+00 rms(prec ) = 0.58413E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 1.1144 1.4443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3011.85351857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14839219 PAW double counting = 4877.96179736 -4816.48430006 entropy T*S EENTRO = 0.01577920 eigenvalues EBANDS = -612.61238047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76676981 eV energy without entropy = -91.78254901 energy(sigma->0) = -91.77202954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3759868E+00 (-0.5403743E-01) number of electron 49.9999953 magnetization augmentation part 2.0659846 magnetization Broyden mixing: rms(total) = 0.16204E+00 rms(broyden)= 0.16202E+00 rms(prec ) = 0.22123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1937 1.1124 1.1124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3027.48446942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.44690430 PAW double counting = 5654.03565001 -5592.57056969 entropy T*S EENTRO = 0.01404940 eigenvalues EBANDS = -597.88980816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.39078302 eV energy without entropy = -91.40483242 energy(sigma->0) = -91.39546615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8236835E-01 (-0.1295648E-01) number of electron 49.9999953 magnetization augmentation part 2.0677567 magnetization Broyden mixing: rms(total) = 0.42060E-01 rms(broyden)= 0.42039E-01 rms(prec ) = 0.85300E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5821 2.4483 1.0960 1.0960 1.6882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3043.24011348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44593381 PAW double counting = 5954.23758293 -5892.82702509 entropy T*S EENTRO = 0.01377763 eigenvalues EBANDS = -582.99603100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30841467 eV energy without entropy = -91.32219230 energy(sigma->0) = -91.31300721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9133625E-02 (-0.4321019E-02) number of electron 49.9999953 magnetization augmentation part 2.0574706 magnetization Broyden mixing: rms(total) = 0.29702E-01 rms(broyden)= 0.29691E-01 rms(prec ) = 0.52884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6597 2.5049 2.5049 0.9579 1.1655 1.1655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3053.17105489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83341019 PAW double counting = 5967.80712950 -5906.41028149 entropy T*S EENTRO = 0.01415299 eigenvalues EBANDS = -573.43009787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29928104 eV energy without entropy = -91.31343404 energy(sigma->0) = -91.30399871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4654254E-02 (-0.1351375E-02) number of electron 49.9999953 magnetization augmentation part 2.0650563 magnetization Broyden mixing: rms(total) = 0.15457E-01 rms(broyden)= 0.15448E-01 rms(prec ) = 0.30382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6627 2.8001 1.9552 1.9552 0.9534 1.1562 1.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3054.53810039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73871536 PAW double counting = 5882.80522728 -5821.36017806 entropy T*S EENTRO = 0.01423892 eigenvalues EBANDS = -572.02129895 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30393530 eV energy without entropy = -91.31817422 energy(sigma->0) = -91.30868160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3005345E-02 (-0.2860280E-03) number of electron 49.9999953 magnetization augmentation part 2.0643094 magnetization Broyden mixing: rms(total) = 0.95039E-02 rms(broyden)= 0.95032E-02 rms(prec ) = 0.18225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8054 3.7264 2.5122 2.1320 1.1535 1.1535 0.9506 1.0098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3057.59130630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84939200 PAW double counting = 5909.04384912 -5847.59968315 entropy T*S EENTRO = 0.01413553 eigenvalues EBANDS = -569.08078838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30694064 eV energy without entropy = -91.32107617 energy(sigma->0) = -91.31165248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3641840E-02 (-0.1567726E-03) number of electron 49.9999953 magnetization augmentation part 2.0624224 magnetization Broyden mixing: rms(total) = 0.48900E-02 rms(broyden)= 0.48873E-02 rms(prec ) = 0.92187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7753 3.8144 2.3225 2.3225 0.9439 1.2016 1.2016 1.1978 1.1978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3059.26861961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86289405 PAW double counting = 5905.44023535 -5843.99452120 entropy T*S EENTRO = 0.01416994 eigenvalues EBANDS = -567.42220154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31058248 eV energy without entropy = -91.32475242 energy(sigma->0) = -91.31530579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) :-0.3775587E-02 (-0.1138038E-03) number of electron 49.9999953 magnetization augmentation part 2.0639448 magnetization Broyden mixing: rms(total) = 0.50784E-02 rms(broyden)= 0.50759E-02 rms(prec ) = 0.74245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8936 5.3465 2.5550 2.4047 1.5597 1.1105 1.1105 0.9081 1.0234 1.0234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3059.59432729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85377525 PAW double counting = 5907.25246950 -5845.80650485 entropy T*S EENTRO = 0.01437805 eigenvalues EBANDS = -567.09160926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31435807 eV energy without entropy = -91.32873612 energy(sigma->0) = -91.31915075 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1053491E-02 (-0.3671249E-04) number of electron 49.9999953 magnetization augmentation part 2.0625819 magnetization Broyden mixing: rms(total) = 0.35205E-02 rms(broyden)= 0.35192E-02 rms(prec ) = 0.50689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8624 5.8495 2.7389 2.0791 2.0791 1.1367 1.1367 0.9394 0.9394 0.8625 0.8625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3059.93171356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86451685 PAW double counting = 5912.38914554 -5850.94688976 entropy T*S EENTRO = 0.01433316 eigenvalues EBANDS = -566.76226432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31541156 eV energy without entropy = -91.32974472 energy(sigma->0) = -91.32018928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.7494158E-03 (-0.1759026E-04) number of electron 49.9999953 magnetization augmentation part 2.0625778 magnetization Broyden mixing: rms(total) = 0.12278E-02 rms(broyden)= 0.12257E-02 rms(prec ) = 0.23775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9865 6.7783 3.1602 2.5262 1.9342 1.1719 1.1719 1.2612 0.9565 0.9565 0.9676 0.9676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3059.86851779 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85682269 PAW double counting = 5909.22362107 -5847.77984847 entropy T*S EENTRO = 0.01427438 eigenvalues EBANDS = -566.81997339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31616097 eV energy without entropy = -91.33043535 energy(sigma->0) = -91.32091910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 719 total energy-change (2. order) :-0.9326950E-03 (-0.1368993E-04) number of electron 49.9999953 magnetization augmentation part 2.0627510 magnetization Broyden mixing: rms(total) = 0.16016E-02 rms(broyden)= 0.16009E-02 rms(prec ) = 0.21253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9909 7.1394 3.4239 2.6058 2.0403 1.6722 1.1510 1.1510 0.9751 0.9751 0.9443 0.9443 0.8681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3059.85332702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85559056 PAW double counting = 5909.03080352 -5847.58613478 entropy T*S EENTRO = 0.01423608 eigenvalues EBANDS = -566.83572256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31709367 eV energy without entropy = -91.33132975 energy(sigma->0) = -91.32183903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2389272E-03 (-0.2277599E-05) number of electron 49.9999953 magnetization augmentation part 2.0626804 magnetization Broyden mixing: rms(total) = 0.80878E-03 rms(broyden)= 0.80869E-03 rms(prec ) = 0.10484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0007 7.1838 3.7788 2.5397 2.5397 1.7742 1.0440 1.0440 1.1349 1.1349 1.0511 1.0511 0.9224 0.8103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3059.83144651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85431633 PAW double counting = 5908.05970218 -5846.61505750 entropy T*S EENTRO = 0.01426764 eigenvalues EBANDS = -566.85657527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31733260 eV energy without entropy = -91.33160024 energy(sigma->0) = -91.32208848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1263257E-03 (-0.3306798E-05) number of electron 49.9999953 magnetization augmentation part 2.0626852 magnetization Broyden mixing: rms(total) = 0.56256E-03 rms(broyden)= 0.56178E-03 rms(prec ) = 0.71960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9843 7.4212 4.2393 2.5399 2.5399 1.8675 1.0628 1.0628 1.1456 1.1456 1.0114 1.0114 0.9467 0.8934 0.8934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3059.79969874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85255846 PAW double counting = 5907.26591481 -5845.82103401 entropy T*S EENTRO = 0.01428396 eigenvalues EBANDS = -566.88694395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31745892 eV energy without entropy = -91.33174289 energy(sigma->0) = -91.32222024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2331367E-04 (-0.2337461E-06) number of electron 49.9999953 magnetization augmentation part 2.0626458 magnetization Broyden mixing: rms(total) = 0.25608E-03 rms(broyden)= 0.25603E-03 rms(prec ) = 0.35308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0033 7.7105 4.5836 2.7603 2.4608 1.9511 1.0812 1.0812 1.1637 1.1637 1.2372 1.0058 1.0058 1.0534 0.9548 0.8360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3059.80954481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85336799 PAW double counting = 5907.69490943 -5846.25020691 entropy T*S EENTRO = 0.01427299 eigenvalues EBANDS = -566.87774147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31748224 eV energy without entropy = -91.33175523 energy(sigma->0) = -91.32223990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.2568951E-04 (-0.3927903E-06) number of electron 49.9999953 magnetization augmentation part 2.0626165 magnetization Broyden mixing: rms(total) = 0.92684E-04 rms(broyden)= 0.92343E-04 rms(prec ) = 0.14059E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0084 7.9022 4.8156 2.8370 2.5742 1.9568 1.9568 1.0748 1.0748 1.1403 1.1403 1.0129 1.0129 0.9536 0.9536 0.8642 0.8642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3059.81681275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85394362 PAW double counting = 5907.94236008 -5846.49782833 entropy T*S EENTRO = 0.01426821 eigenvalues EBANDS = -566.87089929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31750793 eV energy without entropy = -91.33177613 energy(sigma->0) = -91.32226399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.9290877E-05 (-0.1075921E-06) number of electron 49.9999953 magnetization augmentation part 2.0626165 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1092.42230934 -Hartree energ DENC = -3059.81646422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85391405 PAW double counting = 5908.01622964 -5846.57177898 entropy T*S EENTRO = 0.01426839 eigenvalues EBANDS = -566.87114663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31751722 eV energy without entropy = -91.33178560 energy(sigma->0) = -91.32227335 -------------------------------------------------------------------------------------------------------- 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 -79.6923 2 -79.7258 3 -79.6911 4 -79.7415 5 -93.1043 6 -93.1573 7 -93.1617 8 -93.1451 9 -39.6450 10 -39.6204 11 -39.6604 12 -39.6181 13 -39.7365 14 -39.7290 15 -40.5560 16 -39.7115 17 -39.6773 18 -40.5473 E-fermi : -5.6918 XC(G=0): -2.5816 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3306 2.00000 2 -23.7973 2.00000 3 -23.7866 2.00000 4 -23.2404 2.00000 5 -14.2913 2.00000 6 -13.1098 2.00000 7 -13.0176 2.00000 8 -11.0750 2.00000 9 -10.3258 2.00000 10 -9.6119 2.00000 11 -9.3459 2.00000 12 -9.2815 2.00000 13 -9.1944 2.00000 14 -9.0231 2.00000 15 -8.7201 2.00000 16 -8.6480 2.00000 17 -8.1502 2.00000 18 -7.5715 2.00000 19 -7.5349 2.00000 20 -7.2429 2.00000 21 -7.0584 2.00000 22 -6.8463 2.00000 23 -6.2243 2.00109 24 -6.1411 2.00666 25 -5.8532 1.98372 26 0.1720 0.00000 27 0.3635 0.00000 28 0.5419 0.00000 29 0.6071 0.00000 30 0.7756 0.00000 31 1.2094 0.00000 32 1.3692 0.00000 33 1.5076 0.00000 34 1.5746 0.00000 35 1.8268 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3311 2.00000 2 -23.7978 2.00000 3 -23.7871 2.00000 4 -23.2409 2.00000 5 -14.2915 2.00000 6 -13.1101 2.00000 7 -13.0181 2.00000 8 -11.0754 2.00000 9 -10.3243 2.00000 10 -9.6133 2.00000 11 -9.3462 2.00000 12 -9.2820 2.00000 13 -9.1967 2.00000 14 -9.0233 2.00000 15 -8.7192 2.00000 16 -8.6492 2.00000 17 -8.1504 2.00000 18 -7.5728 2.00000 19 -7.5362 2.00000 20 -7.2434 2.00000 21 -7.0593 2.00000 22 -6.8472 2.00000 23 -6.2239 2.00110 24 -6.1400 2.00681 25 -5.8590 1.99737 26 0.3110 0.00000 27 0.3328 0.00000 28 0.5263 0.00000 29 0.7439 0.00000 30 0.7857 0.00000 31 0.9319 0.00000 32 1.3353 0.00000 33 1.4658 0.00000 34 1.5410 0.00000 35 1.7784 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.429E+02 0.181E+03 0.522E+02 0.437E+02 -.196E+03 -.596E+02 -.758E+00 0.148E+02 0.736E+01 0.490E-05 -.354E-03 -.140E-03 -.173E+03 -.568E+02 0.971E+02 0.185E+03 0.607E+02 -.102E+03 -.120E+02 -.407E+01 0.533E+01 0.141E-03 0.103E-03 -.156E-03 0.951E+02 0.463E+02 -.193E+03 -.952E+02 -.503E+02 0.213E+03 0.104E+00 0.422E+01 -.199E+02 -.209E-03 0.578E-04 0.927E-04 0.128E+03 -.134E+03 0.780E+02 -.145E+03 0.138E+03 -.926E+02 0.167E+02 -.388E+01 0.147E+02 -.957E-05 0.209E-03 0.245E-04 0.105E+03 0.144E+03 -.252E+02 -.107E+03 -.146E+03 0.256E+02 0.238E+01 0.244E+01 -.443E+00 0.147E-03 -.214E-03 -.123E-03 -.166E+03 0.826E+02 0.417E+02 0.169E+03 -.843E+02 -.419E+02 -.329E+01 0.177E+01 0.201E+00 -.247E-03 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3.36404 2.12287 5.84680 0.024760 -0.036079 -0.069770 6.14047 2.94745 4.54517 -0.015990 0.056154 0.017715 2.90671 5.14510 6.47123 -0.043974 -0.143632 0.063438 4.96249 5.91705 4.30893 -0.026765 0.008402 -0.016367 3.42584 1.03942 6.85498 0.005288 0.006466 0.036430 2.26789 1.91625 4.85480 0.021890 -0.009913 0.064075 6.61725 2.34244 3.27360 -0.033686 0.004474 0.006064 7.16384 2.82770 5.62103 -0.010911 0.010407 -0.005379 1.45101 5.43322 6.47550 -0.019610 0.051445 0.018671 3.63748 5.82494 7.57950 -0.046085 0.010647 -0.030256 3.38156 9.27001 4.99932 0.009174 -0.051052 -0.057960 4.70976 6.35473 2.91445 -0.025529 0.008618 -0.026782 5.70325 6.94472 5.08701 0.026674 0.021140 0.025669 3.10909 8.77889 5.49648 -0.009901 -0.031120 -0.014924 ----------------------------------------------------------------------------------- total drift: -0.018309 -0.021997 -0.018164 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3175172162 eV energy without entropy= -91.3317856029 energy(sigma->0) = -91.32227335 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.978 0.005 4.216 2 1.232 2.984 0.004 4.220 3 1.237 2.972 0.005 4.215 4 1.239 2.966 0.006 4.211 5 0.673 0.956 0.308 1.937 6 0.670 0.952 0.307 1.929 7 0.674 0.958 0.304 1.936 8 0.673 0.959 0.308 1.940 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.25 26.14 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): 160.374 User time (sec): 159.094 System time (sec): 1.280 Elapsed time (sec): 160.671 Maximum memory used (kb): 891324. Average memory used (kb): N/A Minor page faults: 173312 Major page faults: 0 Voluntary context switches: 4461