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 05:41:03 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 0.462 0.256 0.491- 6 1.64 5 1.64 2 0.529 0.488 0.369- 6 1.64 8 1.65 3 0.317 0.360 0.694- 5 1.64 7 1.65 4 0.266 0.613 0.602- 18 0.96 7 1.65 5 0.328 0.240 0.583- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.585 0.346 0.430- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.249 0.506 0.728- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.554 0.650 0.360- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.340 0.111 0.656- 5 1.48 10 0.209 0.241 0.494- 5 1.49 11 0.645 0.267 0.319- 6 1.48 12 0.684 0.375 0.537- 6 1.49 13 0.103 0.490 0.743- 7 1.48 14 0.316 0.555 0.851- 7 1.49 15 0.428 0.716 0.316- 8 1.49 16 0.663 0.681 0.263- 8 1.49 17 0.592 0.703 0.496- 8 1.50 18 0.340 0.674 0.598- 4 0.96 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.462442010 0.256193860 0.490984930 0.528978760 0.487759100 0.368883670 0.316816070 0.359969860 0.694398100 0.266068190 0.612564140 0.602272180 0.328032070 0.239685400 0.583394900 0.584706530 0.345904340 0.429504800 0.249103100 0.506415360 0.727579970 0.554484140 0.650303290 0.360450590 0.339684810 0.110606630 0.655884210 0.209201110 0.241318850 0.494137810 0.644745240 0.267384830 0.318753910 0.683824980 0.374929630 0.537267170 0.102576390 0.490262540 0.743203880 0.315824410 0.555236710 0.851341330 0.428359390 0.715634820 0.316427320 0.663494360 0.681055430 0.263103780 0.591563890 0.703373240 0.495583420 0.340180670 0.673919930 0.597886130 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) 0.46244201 0.25619386 0.49098493 0.52897876 0.48775910 0.36888367 0.31681607 0.35996986 0.69439810 0.26606819 0.61256414 0.60227218 0.32803207 0.23968540 0.58339490 0.58470653 0.34590434 0.42950480 0.24910310 0.50641536 0.72757997 0.55448414 0.65030329 0.36045059 0.33968481 0.11060663 0.65588421 0.20920111 0.24131885 0.49413781 0.64474524 0.26738483 0.31875391 0.68382498 0.37492963 0.53726717 0.10257639 0.49026254 0.74320388 0.31582441 0.55523671 0.85134133 0.42835939 0.71563482 0.31642732 0.66349436 0.68105543 0.26310378 0.59156389 0.70337324 0.49558342 0.34018067 0.67391993 0.59788613 position of ions in cartesian coordinates (Angst): 4.62442010 2.56193860 4.90984930 5.28978760 4.87759100 3.68883670 3.16816070 3.59969860 6.94398100 2.66068190 6.12564140 6.02272180 3.28032070 2.39685400 5.83394900 5.84706530 3.45904340 4.29504800 2.49103100 5.06415360 7.27579970 5.54484140 6.50303290 3.60450590 3.39684810 1.10606630 6.55884210 2.09201110 2.41318850 4.94137810 6.44745240 2.67384830 3.18753910 6.83824980 3.74929630 5.37267170 1.02576390 4.90262540 7.43203880 3.15824410 5.55236710 8.51341330 4.28359390 7.15634820 3.16427320 6.63494360 6.81055430 2.63103780 5.91563890 7.03373240 4.95583420 3.40180670 6.73919930 5.97886130 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1352 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3671322E+03 (-0.1429953E+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 = 857.29985449 -Hartree energ DENC = -2651.12706163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85915093 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00411431 eigenvalues EBANDS = -271.62868691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.13218919 eV energy without entropy = 367.12807488 energy(sigma->0) = 367.13081775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3649664E+03 (-0.3529446E+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 = 857.29985449 -Hartree energ DENC = -2651.12706163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85915093 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00270964 eigenvalues EBANDS = -636.59366319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.16580824 eV energy without entropy = 2.16309860 energy(sigma->0) = 2.16490502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9782398E+02 (-0.9749389E+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 = 857.29985449 -Hartree energ DENC = -2651.12706163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85915093 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02008645 eigenvalues EBANDS = -734.43501996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65817172 eV energy without entropy = -95.67825817 energy(sigma->0) = -95.66486721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4601594E+01 (-0.4590943E+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 = 857.29985449 -Hartree energ DENC = -2651.12706163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85915093 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02692880 eigenvalues EBANDS = -739.04345674 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25976615 eV energy without entropy = -100.28669495 energy(sigma->0) = -100.26874241 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8986004E-01 (-0.8982205E-01) number of electron 49.9999998 magnetization augmentation part 2.6743152 magnetization Broyden mixing: rms(total) = 0.22261E+01 rms(broyden)= 0.22251E+01 rms(prec ) = 0.27377E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2651.12706163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85915093 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02655882 eigenvalues EBANDS = -739.13294680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34962619 eV energy without entropy = -100.37618501 energy(sigma->0) = -100.35847913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8669218E+01 (-0.3098660E+01) number of electron 49.9999997 magnetization augmentation part 2.1119792 magnetization Broyden mixing: rms(total) = 0.11734E+01 rms(broyden)= 0.11730E+01 rms(prec ) = 0.13065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 1.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2754.41788216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.64261812 PAW double counting = 3109.56172970 -3047.98267843 entropy T*S EENTRO = 0.02305088 eigenvalues EBANDS = -632.44225217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68040836 eV energy without entropy = -91.70345924 energy(sigma->0) = -91.68809199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8224366E+00 (-0.1833929E+00) number of electron 49.9999997 magnetization augmentation part 2.0235125 magnetization Broyden mixing: rms(total) = 0.48440E+00 rms(broyden)= 0.48433E+00 rms(prec ) = 0.59078E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 1.1438 1.3733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2780.85179915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74920553 PAW double counting = 4748.31199172 -4686.84750723 entropy T*S EENTRO = 0.02180964 eigenvalues EBANDS = -607.17667796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85797178 eV energy without entropy = -90.87978141 energy(sigma->0) = -90.86524165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3814241E+00 (-0.5519740E-01) number of electron 49.9999998 magnetization augmentation part 2.0469809 magnetization Broyden mixing: rms(total) = 0.16971E+00 rms(broyden)= 0.16970E+00 rms(prec ) = 0.23061E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 2.2027 1.1002 1.1002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2795.67130835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97803676 PAW double counting = 5457.30582182 -5395.84270466 entropy T*S EENTRO = 0.02109173 eigenvalues EBANDS = -593.20249065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47654767 eV energy without entropy = -90.49763940 energy(sigma->0) = -90.48357824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8639574E-01 (-0.1374199E-01) number of electron 49.9999998 magnetization augmentation part 2.0505873 magnetization Broyden mixing: rms(total) = 0.42912E-01 rms(broyden)= 0.42889E-01 rms(prec ) = 0.85241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5342 2.3939 1.1073 1.1073 1.5282 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2811.73513105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01822131 PAW double counting = 5771.34082863 -5709.93369250 entropy T*S EENTRO = 0.02070073 eigenvalues EBANDS = -578.03608475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39015193 eV energy without entropy = -90.41085266 energy(sigma->0) = -90.39705217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5248949E-02 (-0.4980372E-02) number of electron 49.9999998 magnetization augmentation part 2.0395328 magnetization Broyden mixing: rms(total) = 0.33052E-01 rms(broyden)= 0.33038E-01 rms(prec ) = 0.54914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5396 2.2621 2.2621 0.9217 1.1262 1.1262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2820.65551571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39692748 PAW double counting = 5809.77128783 -5748.37962924 entropy T*S EENTRO = 0.02031102 eigenvalues EBANDS = -569.47329005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38490298 eV energy without entropy = -90.40521400 energy(sigma->0) = -90.39167332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3598030E-02 (-0.7952540E-03) number of electron 49.9999998 magnetization augmentation part 2.0425950 magnetization Broyden mixing: rms(total) = 0.12471E-01 rms(broyden)= 0.12469E-01 rms(prec ) = 0.31550E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5472 2.6656 1.9953 1.0391 1.1469 1.2182 1.2182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2821.19273252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32232736 PAW double counting = 5753.38944521 -5691.96259935 entropy T*S EENTRO = 0.02027763 eigenvalues EBANDS = -568.90022503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38850101 eV energy without entropy = -90.40877864 energy(sigma->0) = -90.39526022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3074209E-02 (-0.7017636E-03) number of electron 49.9999998 magnetization augmentation part 2.0465113 magnetization Broyden mixing: rms(total) = 0.13595E-01 rms(broyden)= 0.13586E-01 rms(prec ) = 0.23955E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5137 2.6290 2.6290 0.9663 1.1397 1.1397 1.0461 1.0461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2823.68675637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39888726 PAW double counting = 5754.77097235 -5693.33245584 entropy T*S EENTRO = 0.02003268 eigenvalues EBANDS = -566.49726099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39157522 eV energy without entropy = -90.41160790 energy(sigma->0) = -90.39825278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2515466E-02 (-0.1889658E-03) number of electron 49.9999998 magnetization augmentation part 2.0446234 magnetization Broyden mixing: rms(total) = 0.81744E-02 rms(broyden)= 0.81724E-02 rms(prec ) = 0.15293E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6397 3.3269 2.5194 2.0409 0.9306 1.0850 1.0850 1.0649 1.0649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2824.64844425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39262382 PAW double counting = 5737.89596758 -5676.45530063 entropy T*S EENTRO = 0.01999333 eigenvalues EBANDS = -565.53393622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39409068 eV energy without entropy = -90.41408402 energy(sigma->0) = -90.40075513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3211603E-02 (-0.1432727E-03) number of electron 49.9999998 magnetization augmentation part 2.0431879 magnetization Broyden mixing: rms(total) = 0.70337E-02 rms(broyden)= 0.70311E-02 rms(prec ) = 0.10361E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6962 4.2825 2.4291 2.4291 1.1534 1.1534 1.0583 0.8869 0.9364 0.9364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2826.18615372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43440331 PAW double counting = 5749.09245143 -5687.65211331 entropy T*S EENTRO = 0.01986181 eigenvalues EBANDS = -564.04075750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39730229 eV energy without entropy = -90.41716410 energy(sigma->0) = -90.40392289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1823720E-02 (-0.3167294E-04) number of electron 49.9999998 magnetization augmentation part 2.0423965 magnetization Broyden mixing: rms(total) = 0.53289E-02 rms(broyden)= 0.53282E-02 rms(prec ) = 0.76406E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7728 5.1072 2.6642 2.3904 1.0580 1.0580 1.4064 1.0748 1.0748 0.9469 0.9469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2826.66901383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44610339 PAW double counting = 5751.36576146 -5689.92735520 entropy T*S EENTRO = 0.01980856 eigenvalues EBANDS = -563.56943607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39912601 eV energy without entropy = -90.41893456 energy(sigma->0) = -90.40572886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1515347E-02 (-0.1083941E-03) number of electron 49.9999998 magnetization augmentation part 2.0447712 magnetization Broyden mixing: rms(total) = 0.41030E-02 rms(broyden)= 0.40974E-02 rms(prec ) = 0.56080E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8328 5.8746 2.8037 2.5765 1.7633 1.0175 1.0175 1.1280 1.1280 0.9896 0.9896 0.8723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2826.53345978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42671178 PAW double counting = 5744.12798614 -5682.68464771 entropy T*S EENTRO = 0.01982155 eigenvalues EBANDS = -563.69205903 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40064135 eV energy without entropy = -90.42046291 energy(sigma->0) = -90.40724854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.6956323E-03 (-0.1537163E-04) number of electron 49.9999998 magnetization augmentation part 2.0444556 magnetization Broyden mixing: rms(total) = 0.27634E-02 rms(broyden)= 0.27632E-02 rms(prec ) = 0.34658E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8214 6.1788 2.9092 2.3228 2.1486 1.0353 1.0353 1.1685 1.1685 1.0074 1.0074 0.9372 0.9372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2826.62498410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42838464 PAW double counting = 5746.66752624 -5685.22572134 entropy T*S EENTRO = 0.01983285 eigenvalues EBANDS = -563.60138096 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40133699 eV energy without entropy = -90.42116984 energy(sigma->0) = -90.40794794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3140424E-03 (-0.8255723E-05) number of electron 49.9999998 magnetization augmentation part 2.0443092 magnetization Broyden mixing: rms(total) = 0.11394E-02 rms(broyden)= 0.11386E-02 rms(prec ) = 0.15597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9395 7.0216 3.5372 2.5499 2.2692 1.5496 1.0543 1.0543 1.1624 1.1624 1.0295 1.0295 0.8966 0.8966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2826.56591906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42424604 PAW double counting = 5747.34208219 -5685.89973536 entropy T*S EENTRO = 0.01980902 eigenvalues EBANDS = -563.65713955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40165103 eV energy without entropy = -90.42146005 energy(sigma->0) = -90.40825404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1806576E-03 (-0.5078043E-05) number of electron 49.9999998 magnetization augmentation part 2.0437938 magnetization Broyden mixing: rms(total) = 0.75105E-03 rms(broyden)= 0.74981E-03 rms(prec ) = 0.97291E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9179 7.2844 3.9534 2.6128 2.2018 1.5555 1.0587 1.0587 1.1243 1.1243 1.1146 1.1146 0.9711 0.8804 0.7963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2826.62196554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42773386 PAW double counting = 5750.11825234 -5688.67684376 entropy T*S EENTRO = 0.01979908 eigenvalues EBANDS = -563.60381335 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40183169 eV energy without entropy = -90.42163077 energy(sigma->0) = -90.40843138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3016485E-04 (-0.4752751E-06) number of electron 49.9999998 magnetization augmentation part 2.0438188 magnetization Broyden mixing: rms(total) = 0.60902E-03 rms(broyden)= 0.60895E-03 rms(prec ) = 0.77355E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9423 7.4784 4.0039 2.4111 2.4111 2.0050 1.0706 1.0706 1.4792 1.1866 1.1866 1.1225 1.1225 0.9082 0.8392 0.8392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2826.60990690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42706053 PAW double counting = 5749.48361457 -5688.04208311 entropy T*S EENTRO = 0.01981203 eigenvalues EBANDS = -563.61536466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40186185 eV energy without entropy = -90.42167388 energy(sigma->0) = -90.40846586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.5535545E-04 (-0.1253762E-05) number of electron 49.9999998 magnetization augmentation part 2.0438924 magnetization Broyden mixing: rms(total) = 0.33927E-03 rms(broyden)= 0.33902E-03 rms(prec ) = 0.43111E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9594 7.6970 4.4116 2.7805 2.7805 2.1251 1.5573 1.0677 1.0677 1.0448 1.0448 1.1090 1.1090 0.9065 0.9065 0.8970 0.8465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2826.59122217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42647969 PAW double counting = 5748.14306813 -5686.70138503 entropy T*S EENTRO = 0.01982329 eigenvalues EBANDS = -563.63368680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40191721 eV energy without entropy = -90.42174049 energy(sigma->0) = -90.40852497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6454432E-05 (-0.4127379E-06) number of electron 49.9999998 magnetization augmentation part 2.0438924 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.29985449 -Hartree energ DENC = -2826.58730934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42629330 PAW double counting = 5748.16824725 -5686.72646333 entropy T*S EENTRO = 0.01981230 eigenvalues EBANDS = -563.63750953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40192366 eV energy without entropy = -90.42173596 energy(sigma->0) = -90.40852776 -------------------------------------------------------------------------------------------------------- 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 -79.6974 2 -79.7038 3 -79.6238 4 -79.6566 5 -93.0847 6 -93.1027 7 -92.9632 8 -92.8444 9 -39.6577 10 -39.6315 11 -39.6191 12 -39.6283 13 -39.5643 14 -39.6342 15 -39.7919 16 -39.7922 17 -39.8507 18 -44.0859 E-fermi : -5.7928 XC(G=0): -2.6670 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2279 2.00000 2 -24.0288 2.00000 3 -23.6843 2.00000 4 -23.3510 2.00000 5 -14.0954 2.00000 6 -13.3859 2.00000 7 -12.6748 2.00000 8 -11.6344 2.00000 9 -10.5621 2.00000 10 -9.7491 2.00000 11 -9.4582 2.00000 12 -9.2877 2.00000 13 -9.0145 2.00000 14 -8.6133 2.00000 15 -8.4688 2.00000 16 -8.1894 2.00000 17 -7.9322 2.00000 18 -7.6493 2.00000 19 -7.1493 2.00000 20 -6.8277 2.00000 21 -6.7161 2.00000 22 -6.5440 2.00000 23 -6.4679 2.00002 24 -6.1462 2.03150 25 -5.9471 1.96478 26 -0.0696 0.00000 27 0.0862 0.00000 28 0.5326 0.00000 29 0.6074 0.00000 30 0.7196 0.00000 31 1.1268 0.00000 32 1.4026 0.00000 33 1.5135 0.00000 34 1.5388 0.00000 35 1.7193 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2285 2.00000 2 -24.0293 2.00000 3 -23.6848 2.00000 4 -23.3514 2.00000 5 -14.0956 2.00000 6 -13.3863 2.00000 7 -12.6753 2.00000 8 -11.6347 2.00000 9 -10.5617 2.00000 10 -9.7490 2.00000 11 -9.4607 2.00000 12 -9.2881 2.00000 13 -9.0142 2.00000 14 -8.6139 2.00000 15 -8.4689 2.00000 16 -8.1888 2.00000 17 -7.9330 2.00000 18 -7.6500 2.00000 19 -7.1519 2.00000 20 -6.8290 2.00000 21 -6.7169 2.00000 22 -6.5441 2.00000 23 -6.4712 2.00002 24 -6.1396 2.03419 25 -5.9536 1.98191 26 -0.0167 0.00000 27 0.1434 0.00000 28 0.5452 0.00000 29 0.6472 0.00000 30 0.7679 0.00000 31 0.8882 0.00000 32 1.2691 0.00000 33 1.4359 0.00000 34 1.6313 0.00000 35 1.7213 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.422E+02 0.165E+03 0.508E+02 0.444E+02 -.180E+03 -.568E+02 -.221E+01 0.148E+02 0.607E+01 0.144E-03 -.188E-04 0.561E-03 -.137E+02 -.407E+02 0.127E+03 -.234E+01 0.364E+02 -.138E+03 0.161E+02 0.438E+01 0.105E+02 0.113E-02 0.466E-03 0.425E-03 0.169E+02 0.672E+02 -.161E+03 -.605E+01 -.717E+02 0.176E+03 -.109E+02 0.452E+01 -.156E+02 0.159E-03 -.634E-03 0.341E-03 0.105E+03 -.143E+03 0.522E+02 -.134E+03 0.138E+03 -.750E+02 0.289E+02 0.479E+01 0.228E+02 -.904E-03 0.655E-03 -.374E-03 0.975E+02 0.143E+03 -.236E+01 -.100E+03 -.146E+03 0.204E+01 0.280E+01 0.240E+01 0.312E+00 -.962E-03 -.129E-03 0.114E-02 -.157E+03 0.608E+02 0.315E+02 0.161E+03 -.616E+02 -.316E+02 -.385E+01 0.717E+00 0.109E+00 0.134E-02 -.303E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4019236604 eV energy without entropy= -90.4217359606 energy(sigma->0) = -90.40852776 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.981 0.005 4.220 2 1.235 2.973 0.005 4.213 3 1.237 2.972 0.005 4.214 4 1.243 2.954 0.010 4.207 5 0.671 0.960 0.309 1.940 6 0.670 0.960 0.311 1.941 7 0.675 0.963 0.301 1.938 8 0.687 0.980 0.204 1.870 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.75 1.15 26.08 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.636 User time (sec): 159.856 System time (sec): 0.780 Elapsed time (sec): 160.757 Maximum memory used (kb): 894640. Average memory used (kb): N/A Minor page faults: 147539 Major page faults: 0 Voluntary context switches: 3079