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 00:43:16 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.242 0.473- 6 1.64 5 1.64 2 0.552 0.476 0.367- 6 1.64 8 1.64 3 0.332 0.380 0.659- 5 1.64 7 1.64 4 0.269 0.645 0.620- 18 0.96 7 1.66 5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.263 0.515 0.724- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.531 0.638 0.373- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.320 0.126 0.643- 5 1.49 10 0.213 0.260 0.466- 5 1.49 11 0.671 0.256 0.325- 6 1.48 12 0.683 0.356 0.550- 6 1.49 13 0.119 0.489 0.747- 7 1.49 14 0.339 0.547 0.847- 7 1.49 15 0.389 0.671 0.344- 8 1.49 16 0.621 0.704 0.273- 8 1.49 17 0.565 0.690 0.510- 8 1.50 18 0.350 0.697 0.619- 4 0.96 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) 0.467568440 0.242136540 0.473323350 0.551830500 0.475521980 0.366560640 0.331615700 0.379992210 0.659410930 0.269090610 0.644590800 0.620485350 0.328176680 0.249381290 0.560035030 0.598288510 0.331857380 0.430179210 0.262878890 0.514876640 0.723528770 0.531155150 0.638413950 0.373008650 0.319899080 0.126017000 0.642796570 0.213404070 0.259545720 0.465559080 0.671241640 0.256324700 0.325376010 0.682662560 0.356303620 0.550443820 0.118575140 0.489204000 0.747464160 0.339111410 0.546738220 0.847137880 0.388891220 0.670908730 0.343563430 0.620640850 0.703547690 0.273341150 0.565123540 0.689983280 0.509760480 0.349932140 0.697174200 0.619083490 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) 0.46756844 0.24213654 0.47332335 0.55183050 0.47552198 0.36656064 0.33161570 0.37999221 0.65941093 0.26909061 0.64459080 0.62048535 0.32817668 0.24938129 0.56003503 0.59828851 0.33185738 0.43017921 0.26287889 0.51487664 0.72352877 0.53115515 0.63841395 0.37300865 0.31989908 0.12601700 0.64279657 0.21340407 0.25954572 0.46555908 0.67124164 0.25632470 0.32537601 0.68266256 0.35630362 0.55044382 0.11857514 0.48920400 0.74746416 0.33911141 0.54673822 0.84713788 0.38889122 0.67090873 0.34356343 0.62064085 0.70354769 0.27334115 0.56512354 0.68998328 0.50976048 0.34993214 0.69717420 0.61908349 position of ions in cartesian coordinates (Angst): 4.67568440 2.42136540 4.73323350 5.51830500 4.75521980 3.66560640 3.31615700 3.79992210 6.59410930 2.69090610 6.44590800 6.20485350 3.28176680 2.49381290 5.60035030 5.98288510 3.31857380 4.30179210 2.62878890 5.14876640 7.23528770 5.31155150 6.38413950 3.73008650 3.19899080 1.26017000 6.42796570 2.13404070 2.59545720 4.65559080 6.71241640 2.56324700 3.25376010 6.82662560 3.56303620 5.50443820 1.18575140 4.89204000 7.47464160 3.39111410 5.46738220 8.47137880 3.88891220 6.70908730 3.43563430 6.20640850 7.03547690 2.73341150 5.65123540 6.89983280 5.09760480 3.49932140 6.97174200 6.19083490 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3667149E+03 (-0.1429951E+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 = 873.24590212 -Hartree energ DENC = -2667.42197306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88876617 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00641347 eigenvalues EBANDS = -271.71615625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.71494350 eV energy without entropy = 366.72135698 energy(sigma->0) = 366.71708133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3632699E+03 (-0.3498938E+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 = 873.24590212 -Hartree energ DENC = -2667.42197306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88876617 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00254617 eigenvalues EBANDS = -634.99496665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.44509274 eV energy without entropy = 3.44254657 energy(sigma->0) = 3.44424402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9924226E+02 (-0.9890222E+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 = 873.24590212 -Hartree energ DENC = -2667.42197306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88876617 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02002448 eigenvalues EBANDS = -734.25470706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.79716936 eV energy without entropy = -95.81719384 energy(sigma->0) = -95.80384418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4417501E+01 (-0.4408342E+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 = 873.24590212 -Hartree energ DENC = -2667.42197306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88876617 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02593561 eigenvalues EBANDS = -738.67811969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21467085 eV energy without entropy = -100.24060646 energy(sigma->0) = -100.22331606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8750129E-01 (-0.8744874E-01) number of electron 50.0000100 magnetization augmentation part 2.6732772 magnetization Broyden mixing: rms(total) = 0.22231E+01 rms(broyden)= 0.22221E+01 rms(prec ) = 0.27333E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2667.42197306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88876617 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02549354 eigenvalues EBANDS = -738.76517890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30217214 eV energy without entropy = -100.32766568 energy(sigma->0) = -100.31066999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8623180E+01 (-0.3118374E+01) number of electron 50.0000087 magnetization augmentation part 2.1094880 magnetization Broyden mixing: rms(total) = 0.11682E+01 rms(broyden)= 0.11679E+01 rms(prec ) = 0.13012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 1.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2770.43535156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65404967 PAW double counting = 3105.40224836 -3043.81726077 entropy T*S EENTRO = 0.01816773 eigenvalues EBANDS = -632.38189910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67899235 eV energy without entropy = -91.69716008 energy(sigma->0) = -91.68504826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8118827E+00 (-0.1822937E+00) number of electron 50.0000086 magnetization augmentation part 2.0231982 magnetization Broyden mixing: rms(total) = 0.48412E+00 rms(broyden)= 0.48406E+00 rms(prec ) = 0.59023E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2629 1.1376 1.3882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2796.56536344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73903671 PAW double counting = 4728.36550146 -4666.89063581 entropy T*S EENTRO = 0.01675609 eigenvalues EBANDS = -607.41345794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86710961 eV energy without entropy = -90.88386570 energy(sigma->0) = -90.87269497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3805463E+00 (-0.5555603E-01) number of electron 50.0000086 magnetization augmentation part 2.0461571 magnetization Broyden mixing: rms(total) = 0.16780E+00 rms(broyden)= 0.16779E+00 rms(prec ) = 0.22821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4694 2.2063 1.1009 1.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2811.61776738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.98213463 PAW double counting = 5445.43036752 -5383.95866624 entropy T*S EENTRO = 0.01609932 eigenvalues EBANDS = -593.21978445 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48656329 eV energy without entropy = -90.50266261 energy(sigma->0) = -90.49192973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8514590E-01 (-0.1360092E-01) number of electron 50.0000086 magnetization augmentation part 2.0494089 magnetization Broyden mixing: rms(total) = 0.42714E-01 rms(broyden)= 0.42691E-01 rms(prec ) = 0.84848E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5223 2.3747 1.1072 1.1072 1.5000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2827.66248297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01457777 PAW double counting = 5754.28043543 -5692.86487837 entropy T*S EENTRO = 0.01580353 eigenvalues EBANDS = -578.06592609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40141739 eV energy without entropy = -90.41722092 energy(sigma->0) = -90.40668523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.5414060E-02 (-0.4626073E-02) number of electron 50.0000085 magnetization augmentation part 2.0384157 magnetization Broyden mixing: rms(total) = 0.31716E-01 rms(broyden)= 0.31703E-01 rms(prec ) = 0.53791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 2.2963 2.2963 0.9165 1.1218 1.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2836.43965314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38236297 PAW double counting = 5788.79181896 -5727.39058463 entropy T*S EENTRO = 0.01553174 eigenvalues EBANDS = -569.63653255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39600333 eV energy without entropy = -90.41153507 energy(sigma->0) = -90.40118058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3941881E-02 (-0.6941794E-03) number of electron 50.0000085 magnetization augmentation part 2.0408675 magnetization Broyden mixing: rms(total) = 0.13625E-01 rms(broyden)= 0.13624E-01 rms(prec ) = 0.31900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5555 2.6921 1.9262 1.0220 1.2122 1.2404 1.2404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2837.43516204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33111972 PAW double counting = 5735.56663899 -5674.13189532 entropy T*S EENTRO = 0.01540351 eigenvalues EBANDS = -568.62710339 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39994521 eV energy without entropy = -90.41534871 energy(sigma->0) = -90.40507971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3553650E-02 (-0.6797224E-03) number of electron 50.0000085 magnetization augmentation part 2.0451032 magnetization Broyden mixing: rms(total) = 0.12783E-01 rms(broyden)= 0.12773E-01 rms(prec ) = 0.22786E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5215 2.6937 2.5451 0.9505 1.1285 1.1285 1.1021 1.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2839.87262294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40357107 PAW double counting = 5734.49082657 -5673.04345349 entropy T*S EENTRO = 0.01528738 eigenvalues EBANDS = -566.27816077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40349886 eV energy without entropy = -90.41878624 energy(sigma->0) = -90.40859465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2642741E-02 (-0.1425262E-03) number of electron 50.0000085 magnetization augmentation part 2.0439813 magnetization Broyden mixing: rms(total) = 0.75840E-02 rms(broyden)= 0.75830E-02 rms(prec ) = 0.14575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6641 3.3867 2.5228 2.0953 0.9325 1.0919 1.0919 1.0960 1.0960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2840.71147444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38890753 PAW double counting = 5715.83033407 -5654.38041606 entropy T*S EENTRO = 0.01528994 eigenvalues EBANDS = -565.42983595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40614160 eV energy without entropy = -90.42143154 energy(sigma->0) = -90.41123825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2991963E-02 (-0.1420210E-03) number of electron 50.0000085 magnetization augmentation part 2.0424965 magnetization Broyden mixing: rms(total) = 0.59563E-02 rms(broyden)= 0.59529E-02 rms(prec ) = 0.92981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7192 4.3935 2.4268 2.4268 1.1441 1.1441 1.0640 0.8908 0.9915 0.9915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2842.17137038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42521765 PAW double counting = 5726.55071718 -5665.10187309 entropy T*S EENTRO = 0.01523919 eigenvalues EBANDS = -564.00811742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40913356 eV energy without entropy = -90.42437275 energy(sigma->0) = -90.41421329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2038970E-02 (-0.3845888E-04) number of electron 50.0000085 magnetization augmentation part 2.0414554 magnetization Broyden mixing: rms(total) = 0.46204E-02 rms(broyden)= 0.46192E-02 rms(prec ) = 0.67349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7691 5.1191 2.6654 2.3388 1.0779 1.0779 1.3962 1.0741 1.0741 0.9337 0.9337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2842.68051407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43889218 PAW double counting = 5731.09274451 -5669.64679018 entropy T*S EENTRO = 0.01520418 eigenvalues EBANDS = -563.51176248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41117253 eV energy without entropy = -90.42637672 energy(sigma->0) = -90.41624059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1342000E-02 (-0.8032987E-04) number of electron 50.0000085 magnetization augmentation part 2.0434220 magnetization Broyden mixing: rms(total) = 0.36725E-02 rms(broyden)= 0.36681E-02 rms(prec ) = 0.50856E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8747 5.8695 3.0530 2.6369 1.7711 1.0215 1.0215 1.1505 1.1505 1.1338 0.9585 0.8550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2842.59751438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42402446 PAW double counting = 5725.06972519 -5663.61919821 entropy T*S EENTRO = 0.01519308 eigenvalues EBANDS = -563.58579799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41251453 eV energy without entropy = -90.42770761 energy(sigma->0) = -90.41757889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.8329153E-03 (-0.1911041E-04) number of electron 50.0000085 magnetization augmentation part 2.0433347 magnetization Broyden mixing: rms(total) = 0.21790E-02 rms(broyden)= 0.21785E-02 rms(prec ) = 0.27520E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8326 6.3806 3.0530 2.5024 2.0247 0.9971 0.9971 1.1346 1.1346 0.9769 0.9769 0.9683 0.8447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2842.67724106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42426055 PAW double counting = 5727.46162123 -5666.01163336 entropy T*S EENTRO = 0.01520481 eigenvalues EBANDS = -563.50661294 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41334745 eV energy without entropy = -90.42855226 energy(sigma->0) = -90.41841572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1311277E-03 (-0.3857732E-05) number of electron 50.0000085 magnetization augmentation part 2.0432963 magnetization Broyden mixing: rms(total) = 0.14536E-02 rms(broyden)= 0.14533E-02 rms(prec ) = 0.19034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8874 6.5278 3.1817 2.4752 2.4752 1.6053 1.0158 1.0158 1.1602 1.1602 1.0794 1.0794 0.8802 0.8802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2842.63467582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42157384 PAW double counting = 5726.87447455 -5665.42413753 entropy T*S EENTRO = 0.01520098 eigenvalues EBANDS = -563.54696791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41347858 eV energy without entropy = -90.42867955 energy(sigma->0) = -90.41854557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2607112E-03 (-0.6652407E-05) number of electron 50.0000085 magnetization augmentation part 2.0427922 magnetization Broyden mixing: rms(total) = 0.60533E-03 rms(broyden)= 0.60421E-03 rms(prec ) = 0.80884E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9181 7.2638 4.0043 2.6353 2.3286 1.6452 0.9909 0.9909 1.1074 1.1074 1.0739 1.0739 0.9383 0.8623 0.8312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2842.65050170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42285713 PAW double counting = 5729.10931123 -5667.65948992 entropy T*S EENTRO = 0.01519561 eigenvalues EBANDS = -563.53216496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41373929 eV energy without entropy = -90.42893490 energy(sigma->0) = -90.41880449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2664881E-04 (-0.5337169E-06) number of electron 50.0000085 magnetization augmentation part 2.0427746 magnetization Broyden mixing: rms(total) = 0.59394E-03 rms(broyden)= 0.59383E-03 rms(prec ) = 0.74760E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9090 7.3906 4.0629 2.6747 2.1859 1.9645 1.0484 1.0484 1.1087 1.1087 1.1608 1.1608 0.9649 0.9649 0.9438 0.8479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2842.64370033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42248518 PAW double counting = 5729.03620090 -5667.58639694 entropy T*S EENTRO = 0.01519651 eigenvalues EBANDS = -563.53860458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41376594 eV energy without entropy = -90.42896245 energy(sigma->0) = -90.41883144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 422 total energy-change (2. order) :-0.3797960E-04 (-0.6740151E-06) number of electron 50.0000085 magnetization augmentation part 2.0428084 magnetization Broyden mixing: rms(total) = 0.44154E-03 rms(broyden)= 0.44136E-03 rms(prec ) = 0.55552E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9657 7.7032 4.6400 2.8061 2.6317 2.0868 1.0249 1.0249 1.1480 1.1480 1.3685 1.1470 1.1470 0.9182 0.9182 0.8693 0.8693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2842.64405386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42284704 PAW double counting = 5728.48500077 -5667.03536014 entropy T*S EENTRO = 0.01519903 eigenvalues EBANDS = -563.53849008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41380392 eV energy without entropy = -90.42900295 energy(sigma->0) = -90.41887026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.2059926E-04 (-0.3674688E-06) number of electron 50.0000085 magnetization augmentation part 2.0428343 magnetization Broyden mixing: rms(total) = 0.33042E-03 rms(broyden)= 0.33037E-03 rms(prec ) = 0.41578E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9084 7.7733 4.6291 2.7420 2.7420 2.1422 1.6680 1.0087 1.0087 1.0967 1.0967 1.0993 1.0993 0.8976 0.8976 0.8707 0.8707 0.8001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2842.63148061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42222797 PAW double counting = 5727.87100003 -5666.42130714 entropy T*S EENTRO = 0.01519876 eigenvalues EBANDS = -563.55051684 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41382452 eV energy without entropy = -90.42902327 energy(sigma->0) = -90.41889077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2535677E-05 (-0.2580763E-06) number of electron 50.0000085 magnetization augmentation part 2.0428343 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 873.24590212 -Hartree energ DENC = -2842.62585237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42186498 PAW double counting = 5727.68359838 -5666.23379818 entropy T*S EENTRO = 0.01519690 eigenvalues EBANDS = -563.55589007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41382705 eV energy without entropy = -90.42902395 energy(sigma->0) = -90.41889268 -------------------------------------------------------------------------------------------------------- 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 -79.6561 2 -79.7074 3 -79.6933 4 -79.6138 5 -93.1226 6 -93.0938 7 -93.0030 8 -92.8178 9 -39.6575 10 -39.6422 11 -39.6498 12 -39.6227 13 -39.6718 14 -39.6373 15 -39.7057 16 -39.7550 17 -39.8521 18 -44.0052 E-fermi : -5.7855 XC(G=0): -2.6512 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2228 2.00000 2 -24.0179 2.00000 3 -23.6831 2.00000 4 -23.3465 2.00000 5 -14.0780 2.00000 6 -13.4483 2.00000 7 -12.5894 2.00000 8 -11.5750 2.00000 9 -10.5583 2.00000 10 -9.7880 2.00000 11 -9.4511 2.00000 12 -9.3309 2.00000 13 -8.9965 2.00000 14 -8.6264 2.00000 15 -8.4706 2.00000 16 -8.2116 2.00000 17 -7.8930 2.00000 18 -7.7083 2.00000 19 -7.0995 2.00000 20 -6.9353 2.00000 21 -6.6925 2.00000 22 -6.5509 2.00000 23 -6.3318 2.00077 24 -6.2116 2.01025 25 -5.9501 1.99132 26 0.0120 0.00000 27 0.0341 0.00000 28 0.5579 0.00000 29 0.6432 0.00000 30 0.7169 0.00000 31 1.1329 0.00000 32 1.3878 0.00000 33 1.5234 0.00000 34 1.6314 0.00000 35 1.6895 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2233 2.00000 2 -24.0185 2.00000 3 -23.6835 2.00000 4 -23.3471 2.00000 5 -14.0782 2.00000 6 -13.4486 2.00000 7 -12.5898 2.00000 8 -11.5754 2.00000 9 -10.5579 2.00000 10 -9.7880 2.00000 11 -9.4532 2.00000 12 -9.3316 2.00000 13 -8.9964 2.00000 14 -8.6269 2.00000 15 -8.4704 2.00000 16 -8.2116 2.00000 17 -7.8941 2.00000 18 -7.7088 2.00000 19 -7.1022 2.00000 20 -6.9368 2.00000 21 -6.6932 2.00000 22 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0.175E+02 0.142E+02 0.285E+02 -.212E-02 0.111E-02 0.823E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67568 2.42137 4.73323 -0.005826 0.003608 -0.005563 5.51831 4.75522 3.66561 0.027709 -0.030671 -0.022657 3.31616 3.79992 6.59411 -0.008662 -0.025082 0.010173 2.69091 6.44591 6.20485 -0.332622 -0.294967 0.089112 3.28177 2.49381 5.60035 -0.000407 -0.020065 -0.010134 5.98289 3.31857 4.30179 -0.007774 0.018510 -0.002278 2.62879 5.14877 7.23529 0.030450 0.149275 -0.077942 5.31155 6.38414 3.73009 -0.027706 0.023571 -0.005520 3.19899 1.26017 6.42797 0.002014 0.008667 -0.006323 2.13404 2.59546 4.65559 -0.000706 0.006080 0.013399 6.71242 2.56325 3.25376 -0.004726 -0.024847 -0.006839 6.82663 3.56304 5.50444 0.023425 0.018221 0.018317 1.18575 4.89204 7.47464 -0.005214 0.022180 -0.003060 3.39111 5.46738 8.47138 -0.007124 -0.042375 0.071711 3.88891 6.70909 3.43563 0.013838 0.015290 -0.036583 6.20641 7.03548 2.73341 0.021650 0.010299 -0.002326 5.65124 6.89983 5.09760 -0.004115 -0.004866 -0.003446 3.49932 6.97174 6.19083 0.285796 0.167171 -0.020042 ----------------------------------------------------------------------------------- total drift: -0.001252 0.017869 0.006900 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4138270510 eV energy without entropy= -90.4290239518 energy(sigma->0) = -90.41889268 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.972 0.005 4.214 2 1.232 2.980 0.005 4.217 3 1.235 2.978 0.004 4.217 4 1.245 2.947 0.011 4.203 5 0.671 0.957 0.306 1.934 6 0.671 0.958 0.309 1.938 7 0.674 0.961 0.299 1.934 8 0.687 0.979 0.206 1.871 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 0.153 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 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 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): 162.192 User time (sec): 161.316 System time (sec): 0.876 Elapsed time (sec): 162.391 Maximum memory used (kb): 890628. Average memory used (kb): N/A Minor page faults: 136894 Major page faults: 0 Voluntary context switches: 4252