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 03:37:27 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.460 0.256 0.492- 5 1.64 6 1.64 2 0.525 0.490 0.377- 6 1.64 8 1.66 3 0.311 0.350 0.698- 7 1.64 5 1.64 4 0.325 0.604 0.609- 18 0.99 7 1.65 5 0.326 0.235 0.583- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.582 0.347 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.264 0.505 0.726- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.554 0.653 0.368- 15 1.50 16 1.51 17 1.51 2 1.66 9 0.337 0.102 0.649- 5 1.49 10 0.208 0.240 0.491- 5 1.49 11 0.642 0.274 0.319- 6 1.48 12 0.683 0.374 0.538- 6 1.49 13 0.115 0.518 0.725- 7 1.49 14 0.323 0.542 0.858- 7 1.48 15 0.424 0.718 0.332- 8 1.50 16 0.657 0.680 0.262- 8 1.51 17 0.608 0.710 0.498- 8 1.51 18 0.265 0.673 0.573- 4 0.99 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) 0.460230210 0.255970370 0.492271380 0.524871790 0.490411660 0.376921560 0.310970220 0.350455890 0.698275130 0.325478840 0.603801350 0.609201330 0.325613220 0.234613420 0.582709930 0.581994040 0.347443890 0.432295810 0.264146700 0.505335330 0.726259670 0.554357140 0.653352030 0.368223210 0.336568990 0.101968340 0.649491510 0.207984590 0.239653540 0.491121510 0.642092500 0.274170630 0.318798260 0.682765080 0.373970960 0.538332320 0.115458690 0.518250770 0.724889780 0.322743440 0.541839150 0.857512480 0.424450250 0.717974440 0.332108940 0.657354410 0.679936080 0.261737610 0.608413980 0.710304620 0.497679030 0.264592090 0.673065580 0.573228360 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) 0.46023021 0.25597037 0.49227138 0.52487179 0.49041166 0.37692156 0.31097022 0.35045589 0.69827513 0.32547884 0.60380135 0.60920133 0.32561322 0.23461342 0.58270993 0.58199404 0.34744389 0.43229581 0.26414670 0.50533533 0.72625967 0.55435714 0.65335203 0.36822321 0.33656899 0.10196834 0.64949151 0.20798459 0.23965354 0.49112151 0.64209250 0.27417063 0.31879826 0.68276508 0.37397096 0.53833232 0.11545869 0.51825077 0.72488978 0.32274344 0.54183915 0.85751248 0.42445025 0.71797444 0.33210894 0.65735441 0.67993608 0.26173761 0.60841398 0.71030462 0.49767903 0.26459209 0.67306558 0.57322836 position of ions in cartesian coordinates (Angst): 4.60230210 2.55970370 4.92271380 5.24871790 4.90411660 3.76921560 3.10970220 3.50455890 6.98275130 3.25478840 6.03801350 6.09201330 3.25613220 2.34613420 5.82709930 5.81994040 3.47443890 4.32295810 2.64146700 5.05335330 7.26259670 5.54357140 6.53352030 3.68223210 3.36568990 1.01968340 6.49491510 2.07984590 2.39653540 4.91121510 6.42092500 2.74170630 3.18798260 6.82765080 3.73970960 5.38332320 1.15458690 5.18250770 7.24889780 3.22743440 5.41839150 8.57512480 4.24450250 7.17974440 3.32108940 6.57354410 6.79936080 2.61737610 6.08413980 7.10304620 4.97679030 2.64592090 6.73065580 5.73228360 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 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) : 0.3646592E+03 (-0.1431697E+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 = 904.84307161 -Hartree energ DENC = -2700.12527953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81268668 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00638784 eigenvalues EBANDS = -272.58971963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.65918929 eV energy without entropy = 364.66557713 energy(sigma->0) = 364.66131857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3641641E+03 (-0.3537730E+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 = 904.84307161 -Hartree energ DENC = -2700.12527953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81268668 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00276024 eigenvalues EBANDS = -636.76301676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.49504024 eV energy without entropy = 0.49228000 energy(sigma->0) = 0.49412016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9653590E+02 (-0.9623205E+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 = 904.84307161 -Hartree energ DENC = -2700.12527953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81268668 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02778344 eigenvalues EBANDS = -733.32393685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.04085665 eV energy without entropy = -96.06864009 energy(sigma->0) = -96.05011780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4123949E+01 (-0.4114312E+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 = 904.84307161 -Hartree energ DENC = -2700.12527953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81268668 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03281263 eigenvalues EBANDS = -737.45291478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16480538 eV energy without entropy = -100.19761802 energy(sigma->0) = -100.17574293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8089484E-01 (-0.8085897E-01) number of electron 50.0000034 magnetization augmentation part 2.6659681 magnetization Broyden mixing: rms(total) = 0.22196E+01 rms(broyden)= 0.22186E+01 rms(prec ) = 0.27299E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2700.12527953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81268668 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03247696 eigenvalues EBANDS = -737.53347395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24570023 eV energy without entropy = -100.27817718 energy(sigma->0) = -100.25652588 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8566946E+01 (-0.3068501E+01) number of electron 50.0000028 magnetization augmentation part 2.1043460 magnetization Broyden mixing: rms(total) = 0.11643E+01 rms(broyden)= 0.11640E+01 rms(prec ) = 0.13001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1708 1.1708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2803.21703685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.52260537 PAW double counting = 3104.90863698 -3043.31284998 entropy T*S EENTRO = 0.02852359 eigenvalues EBANDS = -631.08685596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67875404 eV energy without entropy = -91.70727763 energy(sigma->0) = -91.68826190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8401413E+00 (-0.1796023E+00) number of electron 50.0000028 magnetization augmentation part 2.0197628 magnetization Broyden mixing: rms(total) = 0.48237E+00 rms(broyden)= 0.48231E+00 rms(prec ) = 0.59142E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2689 1.1316 1.4063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2829.87332438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.61340855 PAW double counting = 4723.11422140 -4661.62551772 entropy T*S EENTRO = 0.02806648 eigenvalues EBANDS = -605.57368988 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83861273 eV energy without entropy = -90.86667922 energy(sigma->0) = -90.84796823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3984583E+00 (-0.5598095E-01) number of electron 50.0000027 magnetization augmentation part 2.0416716 magnetization Broyden mixing: rms(total) = 0.16536E+00 rms(broyden)= 0.16535E+00 rms(prec ) = 0.23096E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4662 2.1914 1.1037 1.1037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2845.62274042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.87582850 PAW double counting = 5450.27860792 -5388.79540161 entropy T*S EENTRO = 0.02706290 eigenvalues EBANDS = -590.68173453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44015444 eV energy without entropy = -90.46721734 energy(sigma->0) = -90.44917541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9501104E-01 (-0.1265440E-01) number of electron 50.0000027 magnetization augmentation part 2.0451333 magnetization Broyden mixing: rms(total) = 0.43449E-01 rms(broyden)= 0.43425E-01 rms(prec ) = 0.90956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4893 2.3632 1.1127 1.1127 1.3684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2861.76372076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.88791749 PAW double counting = 5746.25059010 -5684.81973695 entropy T*S EENTRO = 0.02590039 eigenvalues EBANDS = -575.40431648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34514340 eV energy without entropy = -90.37104379 energy(sigma->0) = -90.35377686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7905690E-02 (-0.4361011E-02) number of electron 50.0000027 magnetization augmentation part 2.0356135 magnetization Broyden mixing: rms(total) = 0.33487E-01 rms(broyden)= 0.33473E-01 rms(prec ) = 0.61186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5028 2.1416 2.1416 0.9393 1.1458 1.1458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2869.75148394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22382138 PAW double counting = 5780.44907324 -5719.03140401 entropy T*S EENTRO = 0.02618163 eigenvalues EBANDS = -567.73164881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33723771 eV energy without entropy = -90.36341934 energy(sigma->0) = -90.34596492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.4323049E-02 (-0.1094050E-02) number of electron 50.0000027 magnetization augmentation part 2.0412455 magnetization Broyden mixing: rms(total) = 0.15833E-01 rms(broyden)= 0.15816E-01 rms(prec ) = 0.37555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5035 2.6476 2.1991 1.0373 1.0373 1.0498 1.0498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2871.64906505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19139312 PAW double counting = 5725.80736931 -5664.35214772 entropy T*S EENTRO = 0.02684730 eigenvalues EBANDS = -565.84418052 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34156076 eV energy without entropy = -90.36840806 energy(sigma->0) = -90.35050986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1149112E-02 (-0.4292507E-03) number of electron 50.0000027 magnetization augmentation part 2.0390707 magnetization Broyden mixing: rms(total) = 0.11246E-01 rms(broyden)= 0.11243E-01 rms(prec ) = 0.24728E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5540 2.7456 2.7273 1.2044 1.2044 0.9625 1.0169 1.0169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2874.76567225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30488760 PAW double counting = 5738.31741042 -5676.86291261 entropy T*S EENTRO = 0.02650616 eigenvalues EBANDS = -562.84115199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34270987 eV energy without entropy = -90.36921603 energy(sigma->0) = -90.35154526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 687 total energy-change (2. order) :-0.4895328E-02 (-0.3047747E-03) number of electron 50.0000027 magnetization augmentation part 2.0395657 magnetization Broyden mixing: rms(total) = 0.93506E-02 rms(broyden)= 0.93449E-02 rms(prec ) = 0.16286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6215 3.2334 2.3116 2.3116 1.1411 1.1411 0.9343 0.9495 0.9495 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2875.94570655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28426645 PAW double counting = 5714.25851512 -5652.78830764 entropy T*S EENTRO = 0.02640049 eigenvalues EBANDS = -561.66099588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34760520 eV energy without entropy = -90.37400569 energy(sigma->0) = -90.35640536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3471062E-02 (-0.8794230E-04) number of electron 50.0000027 magnetization augmentation part 2.0384965 magnetization Broyden mixing: rms(total) = 0.40616E-02 rms(broyden)= 0.40605E-02 rms(prec ) = 0.82445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7753 4.7200 2.6893 2.1348 1.2542 1.1522 1.1522 0.9342 0.9701 0.9701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2877.35052817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32909857 PAW double counting = 5726.99614509 -5665.52701748 entropy T*S EENTRO = 0.02642949 eigenvalues EBANDS = -560.30342656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35107626 eV energy without entropy = -90.37750574 energy(sigma->0) = -90.35988609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2568215E-02 (-0.5248265E-04) number of electron 50.0000027 magnetization augmentation part 2.0382212 magnetization Broyden mixing: rms(total) = 0.25781E-02 rms(broyden)= 0.25756E-02 rms(prec ) = 0.49004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7799 5.3554 2.7155 2.2539 1.4131 0.9552 0.9552 1.1277 1.1277 0.9476 0.9476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2877.67939670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32145643 PAW double counting = 5721.09505646 -5659.62594725 entropy T*S EENTRO = 0.02644489 eigenvalues EBANDS = -559.96948112 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35364447 eV energy without entropy = -90.38008937 energy(sigma->0) = -90.36245944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1360707E-02 (-0.9430653E-05) number of electron 50.0000027 magnetization augmentation part 2.0383696 magnetization Broyden mixing: rms(total) = 0.17252E-02 rms(broyden)= 0.17250E-02 rms(prec ) = 0.32203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8581 5.8661 2.8363 2.5750 0.9756 0.9756 1.4084 1.4084 1.2120 1.2120 1.0604 0.9087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2877.74264483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31898743 PAW double counting = 5722.72813952 -5661.25887928 entropy T*S EENTRO = 0.02647002 eigenvalues EBANDS = -559.90530085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35500518 eV energy without entropy = -90.38147520 energy(sigma->0) = -90.36382852 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 646 total energy-change (2. order) :-0.1177053E-02 (-0.2140193E-04) number of electron 50.0000027 magnetization augmentation part 2.0385333 magnetization Broyden mixing: rms(total) = 0.14380E-02 rms(broyden)= 0.14369E-02 rms(prec ) = 0.20609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8901 6.5109 3.1165 2.5304 2.1764 1.1483 1.1483 1.1204 0.9233 0.9778 0.9778 1.0257 1.0257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2877.78485567 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31672209 PAW double counting = 5723.75066771 -5662.28210268 entropy T*S EENTRO = 0.02645265 eigenvalues EBANDS = -559.86128913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35618223 eV energy without entropy = -90.38263488 energy(sigma->0) = -90.36499978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2457625E-03 (-0.2775856E-05) number of electron 50.0000027 magnetization augmentation part 2.0385554 magnetization Broyden mixing: rms(total) = 0.10777E-02 rms(broyden)= 0.10775E-02 rms(prec ) = 0.14875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9296 7.0009 3.6262 2.6316 2.1483 1.1442 1.1442 0.9818 0.9818 1.2832 1.1385 1.1385 0.9172 0.9488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2877.72817864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31293248 PAW double counting = 5723.10088112 -5661.63225405 entropy T*S EENTRO = 0.02644626 eigenvalues EBANDS = -559.91447797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35642799 eV energy without entropy = -90.38287425 energy(sigma->0) = -90.36524341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1296846E-03 (-0.3673783E-05) number of electron 50.0000027 magnetization augmentation part 2.0384582 magnetization Broyden mixing: rms(total) = 0.60479E-03 rms(broyden)= 0.60382E-03 rms(prec ) = 0.84163E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9056 7.1571 3.7788 2.5441 2.3375 1.3997 1.1732 1.1732 1.1163 0.9865 0.9153 0.9675 0.9675 1.0807 1.0807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2877.73349852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31323422 PAW double counting = 5723.59917375 -5662.13066367 entropy T*S EENTRO = 0.02645267 eigenvalues EBANDS = -559.90947895 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35655768 eV energy without entropy = -90.38301035 energy(sigma->0) = -90.36537524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7193659E-04 (-0.8890326E-06) number of electron 50.0000027 magnetization augmentation part 2.0384091 magnetization Broyden mixing: rms(total) = 0.20880E-03 rms(broyden)= 0.20859E-03 rms(prec ) = 0.35439E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9864 7.6490 4.3997 2.6203 2.6203 1.8523 1.1034 1.1034 0.9694 0.9694 1.2854 1.1618 1.1618 1.0464 0.9500 0.9032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2877.72489433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31292667 PAW double counting = 5723.12160738 -5661.65306858 entropy T*S EENTRO = 0.02646032 eigenvalues EBANDS = -559.91788388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35662962 eV energy without entropy = -90.38308993 energy(sigma->0) = -90.36544972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.5244588E-04 (-0.9730322E-06) number of electron 50.0000027 magnetization augmentation part 2.0384305 magnetization Broyden mixing: rms(total) = 0.32382E-03 rms(broyden)= 0.32366E-03 rms(prec ) = 0.41817E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9340 7.6172 4.6450 2.6732 2.5262 2.0422 1.0091 1.0091 0.9706 0.9706 1.1579 1.1579 1.1843 1.1843 0.9284 0.9284 0.9397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2877.71518899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31265564 PAW double counting = 5723.03213953 -5661.56335803 entropy T*S EENTRO = 0.02646073 eigenvalues EBANDS = -559.92761375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35668206 eV energy without entropy = -90.38314279 energy(sigma->0) = -90.36550231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1096884E-04 (-0.1722047E-06) number of electron 50.0000027 magnetization augmentation part 2.0384535 magnetization Broyden mixing: rms(total) = 0.21099E-03 rms(broyden)= 0.21097E-03 rms(prec ) = 0.27497E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9534 7.6762 4.7495 2.6431 2.4789 1.8095 1.8095 1.7246 1.1187 1.1187 0.9729 0.9729 1.1744 1.1744 1.0296 0.9172 0.9184 0.9184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2877.71519143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31274465 PAW double counting = 5723.03281642 -5661.56401075 entropy T*S EENTRO = 0.02645944 eigenvalues EBANDS = -559.92773417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35669303 eV energy without entropy = -90.38315248 energy(sigma->0) = -90.36551285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.8186837E-05 (-0.6496800E-06) number of electron 50.0000027 magnetization augmentation part 2.0384535 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.84307161 -Hartree energ DENC = -2877.72015802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31300822 PAW double counting = 5723.08664334 -5661.61796645 entropy T*S EENTRO = 0.02645567 eigenvalues EBANDS = -559.92290678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35670122 eV energy without entropy = -90.38315689 energy(sigma->0) = -90.36551977 -------------------------------------------------------------------------------------------------------- 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 -79.6945 2 -79.5461 3 -79.6429 4 -79.6194 5 -93.1119 6 -93.0283 7 -92.9160 8 -92.6980 9 -39.6865 10 -39.6247 11 -39.6191 12 -39.6283 13 -39.5258 14 -39.4165 15 -39.6388 16 -39.5186 17 -39.5125 18 -43.7988 E-fermi : -5.7481 XC(G=0): -2.6625 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2001 2.00000 2 -23.9418 2.00000 3 -23.5938 2.00000 4 -23.3043 2.00000 5 -14.0470 2.00000 6 -13.2533 2.00000 7 -12.4599 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-.233E+02 0.236E+02 0.740E+01 0.177E-02 -.345E-02 -.273E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.60230 2.55970 4.92271 0.120838 -0.024212 -0.030526 5.24872 4.90412 3.76922 0.124965 0.270301 -0.033330 3.10970 3.50456 6.98275 0.005553 -0.109120 -0.083727 3.25479 6.03801 6.09201 -0.421934 0.891254 -0.588182 3.25613 2.34613 5.82710 -0.084671 0.014703 -0.029260 5.81994 3.47444 4.32296 -0.032246 0.081396 0.000852 2.64147 5.05335 7.26260 -0.144244 -0.020086 0.320303 5.54357 6.53352 3.68223 0.037561 -0.009625 0.132900 3.36569 1.01968 6.49492 0.000502 0.074515 0.027367 2.07985 2.39654 4.91122 -0.019161 -0.007514 0.022552 6.42092 2.74171 3.18798 0.032272 -0.136001 -0.094303 6.82765 3.73971 5.38332 0.043772 -0.031057 0.121236 1.15459 5.18251 7.24890 -0.014744 -0.072600 0.037635 3.22743 5.41839 8.57512 -0.022938 -0.026712 0.064518 4.24450 7.17974 3.32109 0.128847 0.041621 0.020503 6.57354 6.79936 2.61738 -0.167174 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2.941 0.010 4.196 5 0.670 0.957 0.309 1.937 6 0.671 0.965 0.314 1.949 7 0.675 0.967 0.305 1.947 8 0.685 0.962 0.196 1.842 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.150 0.001 0.000 0.151 16 0.149 0.001 0.000 0.150 17 0.148 0.001 0.000 0.148 18 0.148 0.005 0.000 0.154 -------------------------------------------------- tot 9.16 15.73 1.15 26.04 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 161.046 User time (sec): 160.186 System time (sec): 0.860 Elapsed time (sec): 161.264 Maximum memory used (kb): 885548. Average memory used (kb): N/A Minor page faults: 169591 Major page faults: 0 Voluntary context switches: 4103