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 01:33:46 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 0.466 0.238 0.486- 5 1.64 6 1.65 2 0.526 0.482 0.385- 6 1.64 8 1.64 3 0.324 0.364 0.678- 7 1.64 5 1.64 4 0.320 0.611 0.589- 18 0.97 7 1.65 5 0.329 0.236 0.575- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.587 0.338 0.434- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.270 0.514 0.714- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.537 0.646 0.380- 15 1.48 16 1.49 17 1.49 2 1.64 9 0.330 0.111 0.656- 5 1.49 10 0.212 0.239 0.483- 5 1.49 11 0.652 0.271 0.319- 6 1.49 12 0.684 0.358 0.547- 6 1.50 13 0.121 0.515 0.723- 7 1.49 14 0.333 0.556 0.841- 7 1.49 15 0.405 0.707 0.356- 8 1.48 16 0.627 0.683 0.268- 8 1.49 17 0.593 0.699 0.508- 8 1.49 18 0.296 0.705 0.589- 4 0.97 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) 0.466445750 0.237965820 0.485607580 0.526299450 0.482101190 0.385043920 0.324078020 0.363539530 0.677587040 0.319590790 0.610727490 0.589297250 0.328855300 0.235687240 0.574776870 0.586764220 0.337956830 0.434470350 0.269905130 0.514200820 0.713604130 0.536793820 0.646013250 0.380499840 0.330141760 0.111168750 0.656175620 0.211610840 0.239170060 0.482786870 0.651536790 0.271096120 0.318612840 0.683608320 0.357976610 0.546866280 0.121256090 0.515062450 0.723051020 0.333287790 0.555699430 0.841444980 0.404520300 0.707433460 0.356062050 0.626506640 0.683259320 0.267701610 0.593219200 0.698605810 0.508072170 0.295665930 0.704853800 0.589397540 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) 0.46644575 0.23796582 0.48560758 0.52629945 0.48210119 0.38504392 0.32407802 0.36353953 0.67758704 0.31959079 0.61072749 0.58929725 0.32885530 0.23568724 0.57477687 0.58676422 0.33795683 0.43447035 0.26990513 0.51420082 0.71360413 0.53679382 0.64601325 0.38049984 0.33014176 0.11116875 0.65617562 0.21161084 0.23917006 0.48278687 0.65153679 0.27109612 0.31861284 0.68360832 0.35797661 0.54686628 0.12125609 0.51506245 0.72305102 0.33328779 0.55569943 0.84144498 0.40452030 0.70743346 0.35606205 0.62650664 0.68325932 0.26770161 0.59321920 0.69860581 0.50807217 0.29566593 0.70485380 0.58939754 position of ions in cartesian coordinates (Angst): 4.66445750 2.37965820 4.85607580 5.26299450 4.82101190 3.85043920 3.24078020 3.63539530 6.77587040 3.19590790 6.10727490 5.89297250 3.28855300 2.35687240 5.74776870 5.86764220 3.37956830 4.34470350 2.69905130 5.14200820 7.13604130 5.36793820 6.46013250 3.80499840 3.30141760 1.11168750 6.56175620 2.11610840 2.39170060 4.82786870 6.51536790 2.71096120 3.18612840 6.83608320 3.57976610 5.46866280 1.21256090 5.15062450 7.23051020 3.33287790 5.55699430 8.41444980 4.04520300 7.07433460 3.56062050 6.26506640 6.83259320 2.67701610 5.93219200 6.98605810 5.08072170 2.95665930 7.04853800 5.89397540 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1339 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 : 632 total energy-change (2. order) : 0.3671040E+03 (-0.1432206E+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 = 960.90338611 -Hartree energ DENC = -2754.46443069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97351611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00057716 eigenvalues EBANDS = -272.03276027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.10395210 eV energy without entropy = 367.10452925 energy(sigma->0) = 367.10414448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.3637076E+03 (-0.3503331E+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 = 960.90338611 -Hartree energ DENC = -2754.46443069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97351611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00147502 eigenvalues EBANDS = -635.74246210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.39630243 eV energy without entropy = 3.39482741 energy(sigma->0) = 3.39581076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9898734E+02 (-0.9866991E+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 = 960.90338611 -Hartree energ DENC = -2754.46443069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97351611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02368351 eigenvalues EBANDS = -734.75200947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59103643 eV energy without entropy = -95.61471995 energy(sigma->0) = -95.59893094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4600267E+01 (-0.4590586E+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 = 960.90338611 -Hartree energ DENC = -2754.46443069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97351611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02849749 eigenvalues EBANDS = -739.35709049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19130348 eV energy without entropy = -100.21980097 energy(sigma->0) = -100.20080264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9154299E-01 (-0.9150523E-01) number of electron 49.9999988 magnetization augmentation part 2.6719855 magnetization Broyden mixing: rms(total) = 0.22256E+01 rms(broyden)= 0.22245E+01 rms(prec ) = 0.27364E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2754.46443069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.97351611 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02813290 eigenvalues EBANDS = -739.44826889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28284647 eV energy without entropy = -100.31097937 energy(sigma->0) = -100.29222410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8601835E+01 (-0.3062767E+01) number of electron 49.9999987 magnetization augmentation part 2.1130454 magnetization Broyden mixing: rms(total) = 0.11645E+01 rms(broyden)= 0.11641E+01 rms(prec ) = 0.13015E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1775 1.1775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2857.68727148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.68189490 PAW double counting = 3109.89265474 -3048.30943447 entropy T*S EENTRO = 0.02603661 eigenvalues EBANDS = -632.82342877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68101115 eV energy without entropy = -91.70704776 energy(sigma->0) = -91.68969002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8499966E+00 (-0.1830634E+00) number of electron 49.9999989 magnetization augmentation part 2.0256428 magnetization Broyden mixing: rms(total) = 0.48306E+00 rms(broyden)= 0.48299E+00 rms(prec ) = 0.59284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2711 1.1405 1.4017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2884.81340044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.80294361 PAW double counting = 4742.15295294 -4680.69151941 entropy T*S EENTRO = 0.02603999 eigenvalues EBANDS = -606.84656854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83101455 eV energy without entropy = -90.85705454 energy(sigma->0) = -90.83969454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4039624E+00 (-0.5716281E-01) number of electron 49.9999988 magnetization augmentation part 2.0488894 magnetization Broyden mixing: rms(total) = 0.16644E+00 rms(broyden)= 0.16642E+00 rms(prec ) = 0.23281E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4591 2.1805 1.0984 1.0984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2900.36674872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.05679653 PAW double counting = 5464.80585242 -5403.35014148 entropy T*S EENTRO = 0.02589438 eigenvalues EBANDS = -592.13724257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42705215 eV energy without entropy = -90.45294652 energy(sigma->0) = -90.43568361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9472815E-01 (-0.1318127E-01) number of electron 49.9999988 magnetization augmentation part 2.0528201 magnetization Broyden mixing: rms(total) = 0.45871E-01 rms(broyden)= 0.45845E-01 rms(prec ) = 0.93993E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4136 2.2981 1.1629 1.1629 1.0303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2916.24810976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05384110 PAW double counting = 5764.42994262 -5703.02858753 entropy T*S EENTRO = 0.02477090 eigenvalues EBANDS = -577.10271862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33232400 eV energy without entropy = -90.35709489 energy(sigma->0) = -90.34058096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8512391E-02 (-0.3856530E-02) number of electron 49.9999988 magnetization augmentation part 2.0442111 magnetization Broyden mixing: rms(total) = 0.33518E-01 rms(broyden)= 0.33503E-01 rms(prec ) = 0.64916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4204 2.1387 1.8920 1.0937 1.0937 0.8840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2923.19701695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35188798 PAW double counting = 5796.16788925 -5734.78001192 entropy T*S EENTRO = 0.02510473 eigenvalues EBANDS = -570.43020200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32381161 eV energy without entropy = -90.34891634 energy(sigma->0) = -90.33217985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.2642501E-02 (-0.7119906E-03) number of electron 49.9999988 magnetization augmentation part 2.0457702 magnetization Broyden mixing: rms(total) = 0.14120E-01 rms(broyden)= 0.14109E-01 rms(prec ) = 0.39701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4905 2.5718 2.3665 0.9183 0.9183 1.0838 1.0838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2926.16517296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38728704 PAW double counting = 5760.13370879 -5698.71685590 entropy T*S EENTRO = 0.02594717 eigenvalues EBANDS = -567.52990554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32645411 eV energy without entropy = -90.35240128 energy(sigma->0) = -90.33510316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2027146E-02 (-0.3339267E-03) number of electron 49.9999988 magnetization augmentation part 2.0458879 magnetization Broyden mixing: rms(total) = 0.11191E-01 rms(broyden)= 0.11189E-01 rms(prec ) = 0.25293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5652 2.8919 2.6411 1.1736 1.1736 1.0621 1.0072 1.0072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2929.58101818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48384021 PAW double counting = 5753.63130999 -5692.20246521 entropy T*S EENTRO = 0.02574313 eigenvalues EBANDS = -564.22442850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32848125 eV energy without entropy = -90.35422438 energy(sigma->0) = -90.33706230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.4845118E-02 (-0.2975193E-03) number of electron 49.9999988 magnetization augmentation part 2.0465566 magnetization Broyden mixing: rms(total) = 0.83215E-02 rms(broyden)= 0.83149E-02 rms(prec ) = 0.14873E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6782 3.5204 2.4509 2.3889 1.1203 1.1203 0.9284 0.9480 0.9480 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2931.52383717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49398931 PAW double counting = 5736.66880321 -5675.22841937 entropy T*S EENTRO = 0.02551252 eigenvalues EBANDS = -562.30791218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33332637 eV energy without entropy = -90.35883889 energy(sigma->0) = -90.34183055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.4258060E-02 (-0.9945764E-04) number of electron 49.9999988 magnetization augmentation part 2.0446749 magnetization Broyden mixing: rms(total) = 0.44652E-02 rms(broyden)= 0.44630E-02 rms(prec ) = 0.77625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7670 4.7071 2.5973 2.2993 1.1985 1.1025 1.1025 0.9288 0.9833 0.9833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2932.78269257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52805157 PAW double counting = 5746.55004073 -5685.11322679 entropy T*S EENTRO = 0.02562255 eigenvalues EBANDS = -561.08391722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33758443 eV energy without entropy = -90.36320698 energy(sigma->0) = -90.34612528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1847337E-02 (-0.3491386E-04) number of electron 49.9999988 magnetization augmentation part 2.0451714 magnetization Broyden mixing: rms(total) = 0.24519E-02 rms(broyden)= 0.24497E-02 rms(prec ) = 0.47776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7940 5.3516 2.6584 2.3277 1.2203 1.2203 0.9391 1.1117 1.1117 0.9997 0.9997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2932.90422549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51688736 PAW double counting = 5739.78773523 -5678.34858693 entropy T*S EENTRO = 0.02566120 eigenvalues EBANDS = -560.95544045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33943177 eV energy without entropy = -90.36509297 energy(sigma->0) = -90.34798550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1615475E-02 (-0.1387585E-04) number of electron 49.9999988 magnetization augmentation part 2.0455503 magnetization Broyden mixing: rms(total) = 0.11304E-02 rms(broyden)= 0.11299E-02 rms(prec ) = 0.25380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9236 6.1641 3.0340 2.5479 2.0228 0.9952 0.9952 1.1353 1.1353 0.9231 1.1035 1.1035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2932.89885815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50873489 PAW double counting = 5739.32054376 -5677.88109098 entropy T*S EENTRO = 0.02563155 eigenvalues EBANDS = -560.95454562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34104724 eV energy without entropy = -90.36667879 energy(sigma->0) = -90.34959109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.9844531E-03 (-0.1000408E-04) number of electron 49.9999988 magnetization augmentation part 2.0454723 magnetization Broyden mixing: rms(total) = 0.72956E-03 rms(broyden)= 0.72938E-03 rms(prec ) = 0.12006E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0112 6.9813 3.5131 2.4352 2.4352 1.3238 1.3238 1.0013 1.0013 1.1219 1.1219 0.9379 0.9379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2932.95615073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50723302 PAW double counting = 5740.81446162 -5679.37551957 entropy T*S EENTRO = 0.02565026 eigenvalues EBANDS = -560.89624360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34203170 eV energy without entropy = -90.36768196 energy(sigma->0) = -90.35058178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.2671728E-03 (-0.2714430E-05) number of electron 49.9999988 magnetization augmentation part 2.0454608 magnetization Broyden mixing: rms(total) = 0.46016E-03 rms(broyden)= 0.45995E-03 rms(prec ) = 0.68015E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0201 7.2679 3.8545 2.4254 2.4254 1.6576 1.2839 1.2839 1.0012 1.0012 1.1036 1.1036 0.9268 0.9268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2932.92287094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50490416 PAW double counting = 5740.46889534 -5679.02952221 entropy T*S EENTRO = 0.02565293 eigenvalues EBANDS = -560.92789547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34229887 eV energy without entropy = -90.36795180 energy(sigma->0) = -90.35084985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.9699664E-04 (-0.6349109E-06) number of electron 49.9999988 magnetization augmentation part 2.0454375 magnetization Broyden mixing: rms(total) = 0.18986E-03 rms(broyden)= 0.18973E-03 rms(prec ) = 0.32801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0703 7.6398 4.2843 2.5466 2.3434 2.2369 1.3444 1.3444 1.0012 1.0012 1.1275 1.1275 1.0577 0.9647 0.9647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2932.92048788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50560773 PAW double counting = 5741.13673512 -5679.69739438 entropy T*S EENTRO = 0.02564267 eigenvalues EBANDS = -560.93103643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34239587 eV energy without entropy = -90.36803854 energy(sigma->0) = -90.35094342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.5245670E-04 (-0.7159840E-06) number of electron 49.9999988 magnetization augmentation part 2.0454070 magnetization Broyden mixing: rms(total) = 0.17404E-03 rms(broyden)= 0.17395E-03 rms(prec ) = 0.23201E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0779 7.7404 4.7815 2.8363 2.5229 1.8645 1.6233 1.3493 1.3493 1.0011 1.0011 1.1038 1.1038 0.9779 0.9779 0.9349 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2932.92236904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50605851 PAW double counting = 5741.12756938 -5679.68828842 entropy T*S EENTRO = 0.02564315 eigenvalues EBANDS = -560.92959922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34244832 eV energy without entropy = -90.36809148 energy(sigma->0) = -90.35099604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1232351E-04 (-0.1632152E-06) number of electron 49.9999988 magnetization augmentation part 2.0454108 magnetization Broyden mixing: rms(total) = 0.58495E-04 rms(broyden)= 0.58430E-04 rms(prec ) = 0.10004E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0857 7.8076 4.8869 2.8955 2.6426 2.1860 1.4766 1.4766 1.4284 1.4284 1.0018 1.0018 1.1204 1.1204 1.0341 0.9321 0.9321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2932.92149019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50590918 PAW double counting = 5740.83662842 -5679.39732457 entropy T*S EENTRO = 0.02564667 eigenvalues EBANDS = -560.93036746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34246065 eV energy without entropy = -90.36810731 energy(sigma->0) = -90.35100954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.5801945E-05 (-0.1180874E-06) number of electron 49.9999988 magnetization augmentation part 2.0454108 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 960.90338611 -Hartree energ DENC = -2932.92149210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50586764 PAW double counting = 5740.73479997 -5679.29554132 entropy T*S EENTRO = 0.02564710 eigenvalues EBANDS = -560.93028504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34246645 eV energy without entropy = -90.36811355 energy(sigma->0) = -90.35101548 -------------------------------------------------------------------------------------------------------- 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 -79.6588 2 -79.5586 3 -79.6818 4 -79.6764 5 -93.1309 6 -93.0600 7 -92.9935 8 -92.5362 9 -39.7091 10 -39.6807 11 -39.5770 12 -39.5878 13 -39.5220 14 -39.5245 15 -39.5642 16 -39.4228 17 -39.5115 18 -44.0564 E-fermi : -5.7087 XC(G=0): -2.6434 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2798 2.00000 2 -23.9814 2.00000 3 -23.6215 2.00000 4 -23.3090 2.00000 5 -14.0494 2.00000 6 -13.3703 2.00000 7 -12.5118 2.00000 8 -11.4621 2.00000 9 -10.4437 2.00000 10 -9.9949 2.00000 11 -9.4086 2.00000 12 -9.3069 2.00000 13 -8.8852 2.00000 14 -8.7140 2.00000 15 -8.3493 2.00000 16 -8.1441 2.00000 17 -7.8365 2.00000 18 -7.3001 2.00000 19 -7.2592 2.00000 20 -7.0751 2.00000 21 -6.7624 2.00000 22 -6.2873 2.00034 23 -6.2653 2.00060 24 -5.9838 2.06525 25 -5.8500 1.92428 26 -0.0252 0.00000 27 0.2322 0.00000 28 0.4237 0.00000 29 0.6352 0.00000 30 0.8886 0.00000 31 1.2407 0.00000 32 1.3878 0.00000 33 1.4638 0.00000 34 1.6139 0.00000 35 1.7235 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2802 2.00000 2 -23.9820 2.00000 3 -23.6218 2.00000 4 -23.3096 2.00000 5 -14.0496 2.00000 6 -13.3706 2.00000 7 -12.5122 2.00000 8 -11.4627 2.00000 9 -10.4425 2.00000 10 -9.9958 2.00000 11 -9.4107 2.00000 12 -9.3071 2.00000 13 -8.8845 2.00000 14 -8.7141 2.00000 15 -8.3497 2.00000 16 -8.1446 2.00000 17 -7.8372 2.00000 18 -7.3011 2.00000 19 -7.2602 2.00000 20 -7.0774 2.00000 21 -6.7633 2.00000 22 -6.2869 2.00034 23 -6.2664 2.00058 24 -5.9796 2.06657 25 -5.8564 1.94543 26 0.1148 0.00000 27 0.2530 0.00000 28 0.4483 0.00000 29 0.6374 0.00000 30 0.7881 0.00000 31 0.9917 0.00000 32 1.3546 0.00000 33 1.3899 0.00000 34 1.6525 0.00000 35 1.8033 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-1252.40906 76.33306 151.04008 1118.15066 n-local 16.35280 16.48868 16.37609 -0.40953 -0.28219 0.23355 augment 8.10824 5.56376 8.15863 0.38412 0.17811 0.50670 Kinetic 763.35047 706.97872 766.28298 5.82755 3.41845 12.66949 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5313479 -2.9484643 -2.4736912 0.2196296 -0.2232454 -0.6261991 in kB -4.0556682 -4.7239627 -3.9632920 0.3518856 -0.3576787 -1.0032820 external PRESSURE = -4.2476410 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.466E+02 0.189E+03 0.601E+02 0.504E+02 -.208E+03 -.677E+02 -.381E+01 0.189E+02 0.759E+01 0.130E-03 -.681E-04 0.430E-04 -.347E+02 -.377E+02 0.134E+03 0.208E+02 0.336E+02 -.143E+03 0.140E+02 0.375E+01 0.906E+01 0.244E-03 0.551E-04 0.119E-03 0.385E+02 0.694E+02 -.161E+03 -.284E+02 -.741E+02 0.175E+03 -.102E+02 0.469E+01 -.133E+02 -.422E-04 -.206E-03 0.412E-04 0.408E+02 -.134E+03 0.286E+02 -.216E+02 0.114E+03 -.528E+02 -.191E+02 0.203E+02 0.241E+02 0.216E-03 0.634E-04 -.827E-04 0.112E+03 0.142E+03 -.641E+01 -.114E+03 -.144E+03 0.598E+01 0.238E+01 0.222E+01 0.480E+00 -.286E-03 0.713E-04 0.350E-03 -.165E+03 0.598E+02 0.350E+02 0.169E+03 -.605E+02 -.352E+02 -.380E+01 0.723E+00 0.203E+00 0.405E-03 -.490E-04 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2.35687 5.74777 -0.019014 0.048046 0.052580 5.86764 3.37957 4.34470 0.029054 0.032469 -0.044091 2.69905 5.14201 7.13604 -0.023777 -0.156117 0.092569 5.36794 6.46013 3.80500 0.121434 0.113993 0.061620 3.30142 1.11169 6.56176 -0.004130 -0.000172 -0.002405 2.11611 2.39170 4.82787 -0.007324 0.008918 0.007741 6.51537 2.71096 3.18613 0.000561 -0.013057 0.002260 6.83608 3.57977 5.46866 -0.071791 0.043462 -0.061918 1.21256 5.15062 7.23051 -0.031350 -0.028893 0.036453 3.33288 5.55699 8.41445 -0.017291 -0.026123 0.060728 4.04520 7.07433 3.56062 -0.153687 0.022947 -0.095770 6.26507 6.83259 2.67702 0.104553 0.037506 -0.060700 5.93219 6.98606 5.08072 0.055502 0.030002 0.012409 2.95666 7.04854 5.89398 -0.011205 -0.081757 0.007963 ----------------------------------------------------------------------------------- total drift: 0.029934 -0.012587 -0.000224 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3424664483 eV energy without entropy= -90.3681135475 energy(sigma->0) = -90.35101548 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.978 0.005 4.215 3 1.233 2.979 0.005 4.217 4 1.244 2.954 0.010 4.208 5 0.671 0.958 0.308 1.937 6 0.670 0.955 0.306 1.931 7 0.674 0.964 0.303 1.941 8 0.687 0.981 0.208 1.877 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.153 0.001 0.000 0.153 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 158.118 User time (sec): 157.290 System time (sec): 0.828 Elapsed time (sec): 158.275 Maximum memory used (kb): 891960. Average memory used (kb): N/A Minor page faults: 144074 Major page faults: 0 Voluntary context switches: 2802