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 02:41:09 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 0.482- 6 1.64 5 1.64 2 0.536 0.478 0.374- 6 1.64 8 1.65 3 0.327 0.371 0.673- 5 1.64 7 1.64 4 0.274 0.629 0.600- 18 0.97 7 1.66 5 0.329 0.242 0.571- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.592 0.335 0.431- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.260 0.514 0.719- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.538 0.643 0.373- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.329 0.118 0.653- 5 1.49 10 0.212 0.247 0.480- 5 1.49 11 0.659 0.262 0.320- 6 1.49 12 0.684 0.362 0.546- 6 1.49 13 0.114 0.495 0.739- 7 1.49 14 0.332 0.557 0.842- 7 1.49 15 0.401 0.693 0.343- 8 1.49 16 0.633 0.691 0.269- 8 1.49 17 0.582 0.695 0.507- 8 1.50 18 0.340 0.699 0.608- 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) 0.467507920 0.241699620 0.482498850 0.536184270 0.478408710 0.373728180 0.326840730 0.370695690 0.672763890 0.274498470 0.628525170 0.600056470 0.329298530 0.241865820 0.571365510 0.592047080 0.335472070 0.431041950 0.260300720 0.513688000 0.718611450 0.537886630 0.643102580 0.373091850 0.328689710 0.118065480 0.653412660 0.212036880 0.247022590 0.479808470 0.659064290 0.261966140 0.320366650 0.683819500 0.361825320 0.545678940 0.114319450 0.494768830 0.739289780 0.331722070 0.556599370 0.842192350 0.400837550 0.693172860 0.343251740 0.632985730 0.690966250 0.269012970 0.581763210 0.695418200 0.506511990 0.340283340 0.699255280 0.608374340 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) 0.46750792 0.24169962 0.48249885 0.53618427 0.47840871 0.37372818 0.32684073 0.37069569 0.67276389 0.27449847 0.62852517 0.60005647 0.32929853 0.24186582 0.57136551 0.59204708 0.33547207 0.43104195 0.26030072 0.51368800 0.71861145 0.53788663 0.64310258 0.37309185 0.32868971 0.11806548 0.65341266 0.21203688 0.24702259 0.47980847 0.65906429 0.26196614 0.32036665 0.68381950 0.36182532 0.54567894 0.11431945 0.49476883 0.73928978 0.33172207 0.55659937 0.84219235 0.40083755 0.69317286 0.34325174 0.63298573 0.69096625 0.26901297 0.58176321 0.69541820 0.50651199 0.34028334 0.69925528 0.60837434 position of ions in cartesian coordinates (Angst): 4.67507920 2.41699620 4.82498850 5.36184270 4.78408710 3.73728180 3.26840730 3.70695690 6.72763890 2.74498470 6.28525170 6.00056470 3.29298530 2.41865820 5.71365510 5.92047080 3.35472070 4.31041950 2.60300720 5.13688000 7.18611450 5.37886630 6.43102580 3.73091850 3.28689710 1.18065480 6.53412660 2.12036880 2.47022590 4.79808470 6.59064290 2.61966140 3.20366650 6.83819500 3.61825320 5.45678940 1.14319450 4.94768830 7.39289780 3.31722070 5.56599370 8.42192350 4.00837550 6.93172860 3.43251740 6.32985730 6.90966250 2.69012970 5.81763210 6.95418200 5.06511990 3.40283340 6.99255280 6.08374340 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4056 (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) : 0.3644814E+03 (-0.1432846E+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 = 888.89227018 -Hartree energ DENC = -2683.30508721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87378058 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00043612 eigenvalues EBANDS = -273.70484629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.48137137 eV energy without entropy = 364.48093525 energy(sigma->0) = 364.48122600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3605963E+03 (-0.3461937E+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 = 888.89227018 -Hartree energ DENC = -2683.30508721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87378058 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00262453 eigenvalues EBANDS = -634.30337927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.88502679 eV energy without entropy = 3.88240227 energy(sigma->0) = 3.88415195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9948002E+02 (-0.9914688E+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 = 888.89227018 -Hartree energ DENC = -2683.30508721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87378058 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01953409 eigenvalues EBANDS = -733.80030517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59498954 eV energy without entropy = -95.61452363 energy(sigma->0) = -95.60150090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4614450E+01 (-0.4603079E+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 = 888.89227018 -Hartree energ DENC = -2683.30508721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87378058 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02609352 eigenvalues EBANDS = -738.42131482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20943976 eV energy without entropy = -100.23553328 energy(sigma->0) = -100.21813760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8870722E-01 (-0.8866681E-01) number of electron 50.0000010 magnetization augmentation part 2.6731457 magnetization Broyden mixing: rms(total) = 0.22227E+01 rms(broyden)= 0.22217E+01 rms(prec ) = 0.27334E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2683.30508721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87378058 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02564862 eigenvalues EBANDS = -738.50957714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29814698 eV energy without entropy = -100.32379560 energy(sigma->0) = -100.30669652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8623119E+01 (-0.3094906E+01) number of electron 50.0000012 magnetization augmentation part 2.1115739 magnetization Broyden mixing: rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01 rms(prec ) = 0.13032E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1681 1.1681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2786.41467984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62864858 PAW double counting = 3105.43702712 -3043.85270040 entropy T*S EENTRO = 0.02197891 eigenvalues EBANDS = -632.02272414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67502839 eV energy without entropy = -91.69700730 energy(sigma->0) = -91.68235469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8158778E+00 (-0.1847888E+00) number of electron 50.0000014 magnetization augmentation part 2.0232006 magnetization Broyden mixing: rms(total) = 0.48365E+00 rms(broyden)= 0.48358E+00 rms(prec ) = 0.59065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 1.1443 1.3746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2812.76468499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72033073 PAW double counting = 4734.68128366 -4673.21181755 entropy T*S EENTRO = 0.02042900 eigenvalues EBANDS = -606.83211284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85915062 eV energy without entropy = -90.87957961 energy(sigma->0) = -90.86596028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3835448E+00 (-0.5568532E-01) number of electron 50.0000013 magnetization augmentation part 2.0467956 magnetization Broyden mixing: rms(total) = 0.16922E+00 rms(broyden)= 0.16921E+00 rms(prec ) = 0.23105E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.2055 1.1000 1.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2827.69731508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94707913 PAW double counting = 5440.50961270 -5379.04129543 entropy T*S EENTRO = 0.01944328 eigenvalues EBANDS = -592.74055184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47560585 eV energy without entropy = -90.49504913 energy(sigma->0) = -90.48208694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8886633E-01 (-0.1397970E-01) number of electron 50.0000013 magnetization augmentation part 2.0501011 magnetization Broyden mixing: rms(total) = 0.43319E-01 rms(broyden)= 0.43296E-01 rms(prec ) = 0.86675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5143 2.3666 1.1076 1.1076 1.4757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2843.95143706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98890298 PAW double counting = 5753.02520361 -5691.61395612 entropy T*S EENTRO = 0.01914866 eigenvalues EBANDS = -577.38202295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38673951 eV energy without entropy = -90.40588817 energy(sigma->0) = -90.39312240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5975676E-02 (-0.4819528E-02) number of electron 50.0000013 magnetization augmentation part 2.0390745 magnetization Broyden mixing: rms(total) = 0.32550E-01 rms(broyden)= 0.32536E-01 rms(prec ) = 0.55153E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5265 2.2537 2.2537 0.9029 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2852.83050877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35832008 PAW double counting = 5787.11608627 -5725.71881556 entropy T*S EENTRO = 0.01863125 eigenvalues EBANDS = -568.85189848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38076384 eV energy without entropy = -90.39939509 energy(sigma->0) = -90.38697425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3482631E-02 (-0.7008940E-03) number of electron 50.0000013 magnetization augmentation part 2.0409047 magnetization Broyden mixing: rms(total) = 0.15367E-01 rms(broyden)= 0.15366E-01 rms(prec ) = 0.34256E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 2.6894 1.9487 1.0837 1.0837 1.2229 1.2229 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2853.85560164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31351668 PAW double counting = 5737.01395947 -5675.58532145 entropy T*S EENTRO = 0.01863096 eigenvalues EBANDS = -567.81685187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38424647 eV energy without entropy = -90.40287743 energy(sigma->0) = -90.39045679 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3374286E-02 (-0.7884954E-03) number of electron 50.0000013 magnetization augmentation part 2.0457435 magnetization Broyden mixing: rms(total) = 0.13422E-01 rms(broyden)= 0.13410E-01 rms(prec ) = 0.24059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5303 2.6491 2.6491 0.9644 1.1410 1.1410 1.0837 1.0837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2856.28788592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38087108 PAW double counting = 5733.22123579 -5671.77768406 entropy T*S EENTRO = 0.01864295 eigenvalues EBANDS = -565.47022196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38762075 eV energy without entropy = -90.40626371 energy(sigma->0) = -90.39383507 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2890561E-02 (-0.1739261E-03) number of electron 50.0000013 magnetization augmentation part 2.0446042 magnetization Broyden mixing: rms(total) = 0.83396E-02 rms(broyden)= 0.83383E-02 rms(prec ) = 0.15398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6549 3.3588 2.5550 2.0842 0.9304 1.0860 1.0860 1.0693 1.0693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2857.19979022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36283107 PAW double counting = 5711.14115642 -5649.69402124 entropy T*S EENTRO = 0.01850564 eigenvalues EBANDS = -564.54661436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39051131 eV energy without entropy = -90.40901695 energy(sigma->0) = -90.39667986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2950215E-02 (-0.1290081E-03) number of electron 50.0000013 magnetization augmentation part 2.0432239 magnetization Broyden mixing: rms(total) = 0.59122E-02 rms(broyden)= 0.59094E-02 rms(prec ) = 0.94511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7145 4.3891 2.4182 2.4182 1.1364 1.1364 1.0590 0.8986 0.9875 0.9875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2858.68693411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40242946 PAW double counting = 5723.88872853 -5662.44260149 entropy T*S EENTRO = 0.01840422 eigenvalues EBANDS = -563.10090952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39346153 eV energy without entropy = -90.41186575 energy(sigma->0) = -90.39959627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2305837E-02 (-0.4196840E-04) number of electron 50.0000013 magnetization augmentation part 2.0421650 magnetization Broyden mixing: rms(total) = 0.44470E-02 rms(broyden)= 0.44456E-02 rms(prec ) = 0.66140E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7775 5.1923 2.6690 2.3109 1.4939 1.0503 1.0503 1.0770 1.0770 0.9269 0.9269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2859.25590519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41768004 PAW double counting = 5729.28940135 -5667.84647418 entropy T*S EENTRO = 0.01841475 eigenvalues EBANDS = -562.54630551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39576737 eV energy without entropy = -90.41418211 energy(sigma->0) = -90.40190562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1433435E-02 (-0.6394364E-04) number of electron 50.0000013 magnetization augmentation part 2.0440076 magnetization Broyden mixing: rms(total) = 0.30862E-02 rms(broyden)= 0.30823E-02 rms(prec ) = 0.44117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8861 5.9393 2.9994 2.6591 1.8150 1.0218 1.0218 1.1452 1.1452 1.1923 0.9297 0.8786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2859.16575736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40141148 PAW double counting = 5723.31535316 -5661.86784450 entropy T*S EENTRO = 0.01843062 eigenvalues EBANDS = -562.62621557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39720080 eV energy without entropy = -90.41563142 energy(sigma->0) = -90.40334434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8568202E-03 (-0.1389404E-04) number of electron 50.0000013 magnetization augmentation part 2.0441088 magnetization Broyden mixing: rms(total) = 0.22130E-02 rms(broyden)= 0.22127E-02 rms(prec ) = 0.28095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8859 6.5483 3.1445 2.4894 2.1738 1.0283 1.0283 1.1214 1.1214 1.1521 0.9054 0.9592 0.9592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2859.23646628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40142700 PAW double counting = 5725.53280359 -5664.08545968 entropy T*S EENTRO = 0.01840171 eigenvalues EBANDS = -562.55618533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39805762 eV energy without entropy = -90.41645934 energy(sigma->0) = -90.40419153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1969082E-03 (-0.6102291E-05) number of electron 50.0000013 magnetization augmentation part 2.0438367 magnetization Broyden mixing: rms(total) = 0.97104E-03 rms(broyden)= 0.97012E-03 rms(prec ) = 0.13101E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8999 6.7393 3.2893 2.3990 2.3990 1.4967 1.0446 1.0446 1.1800 1.1800 1.0696 1.0696 0.8934 0.8934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2859.19998726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39908170 PAW double counting = 5725.54248164 -5664.09512885 entropy T*S EENTRO = 0.01839555 eigenvalues EBANDS = -562.59051869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39825453 eV energy without entropy = -90.41665008 energy(sigma->0) = -90.40438638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 530 total energy-change (2. order) :-0.1645021E-03 (-0.2993168E-05) number of electron 50.0000013 magnetization augmentation part 2.0434868 magnetization Broyden mixing: rms(total) = 0.40595E-03 rms(broyden)= 0.40501E-03 rms(prec ) = 0.60323E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9393 7.3193 4.0446 2.6277 2.3369 1.7277 1.0291 1.0291 1.1188 1.1188 1.0614 1.0614 0.9539 0.8606 0.8606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2859.21304013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40039352 PAW double counting = 5726.94785776 -5665.50097100 entropy T*S EENTRO = 0.01838289 eigenvalues EBANDS = -562.57846345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39841903 eV energy without entropy = -90.41680192 energy(sigma->0) = -90.40454666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4408221E-04 (-0.3889491E-06) number of electron 50.0000013 magnetization augmentation part 2.0434541 magnetization Broyden mixing: rms(total) = 0.47592E-03 rms(broyden)= 0.47586E-03 rms(prec ) = 0.60143E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9277 7.4855 4.1289 2.6208 2.0867 2.0867 1.1070 1.1070 1.1009 1.1009 1.1598 1.1598 0.9830 0.9127 0.9376 0.9376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2859.21024896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40031760 PAW double counting = 5727.14757572 -5665.70071077 entropy T*S EENTRO = 0.01838353 eigenvalues EBANDS = -562.58120161 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39846311 eV energy without entropy = -90.41684664 energy(sigma->0) = -90.40459096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.3156136E-04 (-0.5707982E-06) number of electron 50.0000013 magnetization augmentation part 2.0434252 magnetization Broyden mixing: rms(total) = 0.53304E-03 rms(broyden)= 0.53293E-03 rms(prec ) = 0.67220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9716 7.7442 4.4177 2.6840 2.3837 2.3837 1.7381 1.0389 1.0389 1.1109 1.1109 1.0738 1.0738 0.9857 0.9857 0.8882 0.8882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2859.21201026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40069219 PAW double counting = 5726.70954457 -5665.26289131 entropy T*S EENTRO = 0.01839011 eigenvalues EBANDS = -562.57964135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39849467 eV energy without entropy = -90.41688478 energy(sigma->0) = -90.40462471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.1979548E-04 (-0.4459203E-06) number of electron 50.0000013 magnetization augmentation part 2.0434981 magnetization Broyden mixing: rms(total) = 0.26930E-03 rms(broyden)= 0.26920E-03 rms(prec ) = 0.33801E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9507 7.7627 4.6795 2.8186 2.8186 2.2091 1.7976 1.0539 1.0539 1.0562 1.0562 1.1086 1.1086 1.0113 1.0113 0.8954 0.8604 0.8604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2859.19360481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39971695 PAW double counting = 5725.87781331 -5664.43096969 entropy T*S EENTRO = 0.01839152 eigenvalues EBANDS = -562.59728313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39851447 eV energy without entropy = -90.41690599 energy(sigma->0) = -90.40464498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2649588E-05 (-0.3906712E-06) number of electron 50.0000013 magnetization augmentation part 2.0434981 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.89227018 -Hartree energ DENC = -2859.18770652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39935302 PAW double counting = 5725.74643432 -5664.29947370 entropy T*S EENTRO = 0.01838912 eigenvalues EBANDS = -562.60293473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39851712 eV energy without entropy = -90.41690624 energy(sigma->0) = -90.40464683 -------------------------------------------------------------------------------------------------------- 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 -79.6557 2 -79.6579 3 -79.6687 4 -79.6345 5 -93.1089 6 -93.0840 7 -92.9991 8 -92.7684 9 -39.6745 10 -39.6538 11 -39.6277 12 -39.6046 13 -39.5708 14 -39.6475 15 -39.6847 16 -39.6976 17 -39.7859 18 -43.9920 E-fermi : -5.7672 XC(G=0): -2.6552 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2096 2.00000 2 -23.9908 2.00000 3 -23.6561 2.00000 4 -23.3314 2.00000 5 -14.0666 2.00000 6 -13.4120 2.00000 7 -12.5985 2.00000 8 -11.5675 2.00000 9 -10.5244 2.00000 10 -9.8063 2.00000 11 -9.4358 2.00000 12 -9.3307 2.00000 13 -8.9680 2.00000 14 -8.5906 2.00000 15 -8.4846 2.00000 16 -8.1820 2.00000 17 -7.8704 2.00000 18 -7.6126 2.00000 19 -7.0943 2.00000 20 -6.8823 2.00000 21 -6.7424 2.00000 22 -6.4865 2.00000 23 -6.3818 2.00012 24 -6.1393 2.02444 25 -5.9251 1.97447 26 -0.0084 0.00000 27 0.0728 0.00000 28 0.5669 0.00000 29 0.6275 0.00000 30 0.7104 0.00000 31 1.1574 0.00000 32 1.3816 0.00000 33 1.5227 0.00000 34 1.5844 0.00000 35 1.7587 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2101 2.00000 2 -23.9913 2.00000 3 -23.6565 2.00000 4 -23.3320 2.00000 5 -14.0668 2.00000 6 -13.4123 2.00000 7 -12.5989 2.00000 8 -11.5679 2.00000 9 -10.5239 2.00000 10 -9.8065 2.00000 11 -9.4380 2.00000 12 -9.3313 2.00000 13 -8.9678 2.00000 14 -8.5912 2.00000 15 -8.4842 2.00000 16 -8.1818 2.00000 17 -7.8713 2.00000 18 -7.6130 2.00000 19 -7.0971 2.00000 20 -6.8835 2.00000 21 -6.7435 2.00000 22 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0.176E+02 0.236E+02 0.279E+02 -.654E-03 0.973E-03 0.137E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67508 2.41700 4.82499 -0.057154 -0.018919 -0.005943 5.36184 4.78409 3.73728 0.007088 0.029838 -0.042687 3.26841 3.70696 6.72764 0.013058 0.005504 0.025844 2.74498 6.28525 6.00056 -0.057515 -0.010373 0.059853 3.29299 2.41866 5.71366 0.046679 0.010136 -0.011785 5.92047 3.35472 4.31042 0.018745 0.001969 0.007971 2.60301 5.13688 7.18611 -0.027938 0.141460 -0.018501 5.37887 6.43103 3.73092 -0.031554 -0.048653 -0.014636 3.28690 1.18065 6.53413 0.006238 -0.038053 0.009316 2.12037 2.47023 4.79808 -0.005666 -0.000836 -0.029192 6.59064 2.61966 3.20367 -0.013056 0.021329 0.045037 6.83819 3.61825 5.45679 0.019568 -0.015732 -0.021247 1.14319 4.94769 7.39290 0.013116 -0.039430 0.012182 3.31722 5.56599 8.42192 -0.025478 0.007092 -0.012487 4.00838 6.93173 3.43252 0.028453 -0.000630 -0.022252 6.32986 6.90966 2.69013 0.040797 0.028566 -0.021564 5.81763 6.95418 5.06512 -0.020273 -0.006595 -0.001414 3.40283 6.99255 6.08374 0.044894 -0.066672 0.041506 ----------------------------------------------------------------------------------- total drift: 0.011581 0.018628 0.002284 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3985171197 eV energy without entropy= -90.4169062369 energy(sigma->0) = -90.40464683 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 2 1.232 2.978 0.005 4.215 3 1.235 2.978 0.005 4.218 4 1.244 2.948 0.010 4.202 5 0.671 0.958 0.308 1.937 6 0.671 0.957 0.309 1.937 7 0.673 0.960 0.300 1.933 8 0.687 0.978 0.204 1.869 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.885 User time (sec): 160.961 System time (sec): 0.924 Elapsed time (sec): 162.035 Maximum memory used (kb): 896248. Average memory used (kb): N/A Minor page faults: 177623 Major page faults: 0 Voluntary context switches: 3133