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 02:38:17 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 0.465 0.244 0.488- 5 1.64 6 1.64 2 0.526 0.485 0.383- 6 1.63 8 1.65 3 0.319 0.358 0.685- 7 1.64 5 1.64 4 0.323 0.607 0.593- 18 0.97 7 1.67 5 0.328 0.235 0.577- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.586 0.341 0.433- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.269 0.511 0.717- 14 1.49 13 1.49 3 1.64 4 1.67 8 0.542 0.649 0.377- 15 1.48 16 1.49 17 1.49 2 1.65 9 0.332 0.108 0.654- 5 1.48 10 0.210 0.240 0.487- 5 1.49 11 0.648 0.270 0.318- 6 1.49 12 0.683 0.365 0.544- 6 1.49 13 0.120 0.516 0.724- 7 1.49 14 0.330 0.551 0.847- 7 1.49 15 0.411 0.712 0.348- 8 1.48 16 0.637 0.680 0.266- 8 1.49 17 0.598 0.704 0.504- 8 1.49 18 0.285 0.696 0.586- 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) 0.465149060 0.244089970 0.487610060 0.526337090 0.484669180 0.383486170 0.318625000 0.358033700 0.685474810 0.323458190 0.607415170 0.593145750 0.327854880 0.234994450 0.576995390 0.585880840 0.341144970 0.432948050 0.268669200 0.510622340 0.717283870 0.541847240 0.649120640 0.377104280 0.331894880 0.107950050 0.653690590 0.209735750 0.239714810 0.486713080 0.648379240 0.270354630 0.317662790 0.682707100 0.365090070 0.544129250 0.119577470 0.516028160 0.723570610 0.329603590 0.551122770 0.847082140 0.410923370 0.712021140 0.347519570 0.636850590 0.680485250 0.266346740 0.598045320 0.703617790 0.504410850 0.284547340 0.696042930 0.585883910 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) 0.46514906 0.24408997 0.48761006 0.52633709 0.48466918 0.38348617 0.31862500 0.35803370 0.68547481 0.32345819 0.60741517 0.59314575 0.32785488 0.23499445 0.57699539 0.58588084 0.34114497 0.43294805 0.26866920 0.51062234 0.71728387 0.54184724 0.64912064 0.37710428 0.33189488 0.10795005 0.65369059 0.20973575 0.23971481 0.48671308 0.64837924 0.27035463 0.31766279 0.68270710 0.36509007 0.54412925 0.11957747 0.51602816 0.72357061 0.32960359 0.55112277 0.84708214 0.41092337 0.71202114 0.34751957 0.63685059 0.68048525 0.26634674 0.59804532 0.70361779 0.50441085 0.28454734 0.69604293 0.58588391 position of ions in cartesian coordinates (Angst): 4.65149060 2.44089970 4.87610060 5.26337090 4.84669180 3.83486170 3.18625000 3.58033700 6.85474810 3.23458190 6.07415170 5.93145750 3.27854880 2.34994450 5.76995390 5.85880840 3.41144970 4.32948050 2.68669200 5.10622340 7.17283870 5.41847240 6.49120640 3.77104280 3.31894880 1.07950050 6.53690590 2.09735750 2.39714810 4.86713080 6.48379240 2.70354630 3.17662790 6.82707100 3.65090070 5.44129250 1.19577470 5.16028160 7.23570610 3.29603590 5.51122770 8.47082140 4.10923370 7.12021140 3.47519570 6.36850590 6.80485250 2.66346740 5.98045320 7.03617790 5.04410850 2.84547340 6.96042930 5.85883910 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 4058 (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) : 0.3661552E+03 (-0.1431832E+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 = 942.63690720 -Hartree energ DENC = -2737.01478578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90418906 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00543681 eigenvalues EBANDS = -272.10134816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.15521712 eV energy without entropy = 366.14978031 energy(sigma->0) = 366.15340485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3640721E+03 (-0.3529271E+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 = 942.63690720 -Hartree energ DENC = -2737.01478578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90418906 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144952 eigenvalues EBANDS = -636.16946710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.08311088 eV energy without entropy = 2.08166137 energy(sigma->0) = 2.08262771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9795387E+02 (-0.9764188E+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 = 942.63690720 -Hartree energ DENC = -2737.01478578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90418906 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02677426 eigenvalues EBANDS = -734.14865902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.87075630 eV energy without entropy = -95.89753056 energy(sigma->0) = -95.87968105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4322478E+01 (-0.4312827E+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 = 942.63690720 -Hartree energ DENC = -2737.01478578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90418906 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02947599 eigenvalues EBANDS = -738.47383876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19323430 eV energy without entropy = -100.22271030 energy(sigma->0) = -100.20305963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8619274E-01 (-0.8615623E-01) number of electron 49.9999866 magnetization augmentation part 2.6706638 magnetization Broyden mixing: rms(total) = 0.22212E+01 rms(broyden)= 0.22202E+01 rms(prec ) = 0.27323E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2737.01478578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90418906 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02926802 eigenvalues EBANDS = -738.55982354 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27942705 eV energy without entropy = -100.30869507 energy(sigma->0) = -100.28918306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8584805E+01 (-0.3071164E+01) number of electron 49.9999887 magnetization augmentation part 2.1094338 magnetization Broyden mixing: rms(total) = 0.11620E+01 rms(broyden)= 0.11616E+01 rms(prec ) = 0.12991E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1733 1.1733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2840.20983191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61430695 PAW double counting = 3103.30070086 -3041.71079965 entropy T*S EENTRO = 0.02570809 eigenvalues EBANDS = -631.98676519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69462245 eV energy without entropy = -91.72033055 energy(sigma->0) = -91.70319182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8429846E+00 (-0.1823168E+00) number of electron 49.9999889 magnetization augmentation part 2.0235628 magnetization Broyden mixing: rms(total) = 0.48279E+00 rms(broyden)= 0.48272E+00 rms(prec ) = 0.59287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2678 1.1379 1.3978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2867.04253231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71723137 PAW double counting = 4718.61932909 -4657.14289980 entropy T*S EENTRO = 0.02592139 eigenvalues EBANDS = -606.30074598 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85163785 eV energy without entropy = -90.87755924 energy(sigma->0) = -90.86027831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4026770E+00 (-0.5683415E-01) number of electron 49.9999887 magnetization augmentation part 2.0470372 magnetization Broyden mixing: rms(total) = 0.16941E+00 rms(broyden)= 0.16939E+00 rms(prec ) = 0.23653E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4484 2.1663 1.0895 1.0895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2882.61718603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97109204 PAW double counting = 5433.48024019 -5372.00972649 entropy T*S EENTRO = 0.02612031 eigenvalues EBANDS = -591.57155922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44896081 eV energy without entropy = -90.47508111 energy(sigma->0) = -90.45766758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9482851E-01 (-0.1293316E-01) number of electron 49.9999887 magnetization augmentation part 2.0511671 magnetization Broyden mixing: rms(total) = 0.48137E-01 rms(broyden)= 0.48105E-01 rms(prec ) = 0.97139E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3779 2.2838 1.1441 1.1441 0.9397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2898.13045937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94718522 PAW double counting = 5735.74306821 -5674.32771086 entropy T*S EENTRO = 0.02493789 eigenvalues EBANDS = -576.88321178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35413230 eV energy without entropy = -90.37907019 energy(sigma->0) = -90.36244493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9591304E-02 (-0.3874959E-02) number of electron 49.9999888 magnetization augmentation part 2.0432035 magnetization Broyden mixing: rms(total) = 0.34890E-01 rms(broyden)= 0.34873E-01 rms(prec ) = 0.68706E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3627 2.2149 1.6140 0.8795 1.0526 1.0526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2904.61461074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23686184 PAW double counting = 5771.10803594 -5709.70697609 entropy T*S EENTRO = 0.02556858 eigenvalues EBANDS = -570.66547891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34454099 eV energy without entropy = -90.37010957 energy(sigma->0) = -90.35306385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1957280E-02 (-0.8133719E-03) number of electron 49.9999888 magnetization augmentation part 2.0430442 magnetization Broyden mixing: rms(total) = 0.18293E-01 rms(broyden)= 0.18269E-01 rms(prec ) = 0.45604E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 2.4525 2.4525 1.0735 1.0735 0.8538 0.8538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2907.87974331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29605032 PAW double counting = 5739.74642886 -5678.31988664 entropy T*S EENTRO = 0.02621066 eigenvalues EBANDS = -567.48761656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34649827 eV energy without entropy = -90.37270893 energy(sigma->0) = -90.35523516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.1939205E-02 (-0.3917392E-03) number of electron 49.9999888 magnetization augmentation part 2.0432992 magnetization Broyden mixing: rms(total) = 0.11926E-01 rms(broyden)= 0.11922E-01 rms(prec ) = 0.26921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5078 2.7745 2.6080 1.1619 1.1619 1.0281 0.9100 0.9100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2911.63490023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39758071 PAW double counting = 5726.29862563 -5664.85601414 entropy T*S EENTRO = 0.02611925 eigenvalues EBANDS = -563.85190711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34843748 eV energy without entropy = -90.37455673 energy(sigma->0) = -90.35714390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.4351148E-02 (-0.3254520E-03) number of electron 49.9999888 magnetization augmentation part 2.0442050 magnetization Broyden mixing: rms(total) = 0.86304E-02 rms(broyden)= 0.86241E-02 rms(prec ) = 0.16360E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6655 3.5019 2.5586 2.3460 1.1215 1.1215 0.9309 0.8718 0.8718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2913.51595928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41303758 PAW double counting = 5711.55446942 -5650.10010120 entropy T*S EENTRO = 0.02607105 eigenvalues EBANDS = -562.00236459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35278863 eV energy without entropy = -90.37885967 energy(sigma->0) = -90.36147898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.5041180E-02 (-0.1284177E-03) number of electron 49.9999888 magnetization augmentation part 2.0422440 magnetization Broyden mixing: rms(total) = 0.54988E-02 rms(broyden)= 0.54960E-02 rms(prec ) = 0.89530E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7013 4.4425 2.5801 2.3157 1.0871 1.0871 1.0687 0.9303 0.9000 0.9000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2915.08691988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44792275 PAW double counting = 5716.63712307 -5655.18510937 entropy T*S EENTRO = 0.02603406 eigenvalues EBANDS = -560.46893884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35782981 eV energy without entropy = -90.38386386 energy(sigma->0) = -90.36650782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.1565846E-02 (-0.2613411E-04) number of electron 49.9999888 magnetization augmentation part 2.0429291 magnetization Broyden mixing: rms(total) = 0.24991E-02 rms(broyden)= 0.24975E-02 rms(prec ) = 0.51414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7326 5.1151 2.5255 2.4438 1.2218 1.2218 0.9407 1.0337 1.0337 0.8949 0.8949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2915.16129446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43648019 PAW double counting = 5710.88467488 -5649.43034340 entropy T*S EENTRO = 0.02607221 eigenvalues EBANDS = -560.38704347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35939565 eV energy without entropy = -90.38546786 energy(sigma->0) = -90.36808639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1736348E-02 (-0.1611434E-04) number of electron 49.9999888 magnetization augmentation part 2.0430699 magnetization Broyden mixing: rms(total) = 0.15277E-02 rms(broyden)= 0.15269E-02 rms(prec ) = 0.31573E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7946 5.7804 2.7606 2.2725 1.8259 1.1517 1.1517 0.9125 0.9125 1.0291 1.0291 0.9143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2915.25420391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43242801 PAW double counting = 5710.90319386 -5649.44921591 entropy T*S EENTRO = 0.02607516 eigenvalues EBANDS = -560.29146761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36113200 eV energy without entropy = -90.38720716 energy(sigma->0) = -90.36982372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.1087062E-02 (-0.8308547E-05) number of electron 49.9999888 magnetization augmentation part 2.0431747 magnetization Broyden mixing: rms(total) = 0.11080E-02 rms(broyden)= 0.11077E-02 rms(prec ) = 0.18735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9878 6.9315 3.5920 2.5525 2.3063 0.9013 0.9013 1.2433 1.2433 1.0906 1.0906 1.0873 0.9138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2915.23217868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42545222 PAW double counting = 5710.35725671 -5648.90295950 entropy T*S EENTRO = 0.02608892 eigenvalues EBANDS = -560.30793712 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36221906 eV energy without entropy = -90.38830798 energy(sigma->0) = -90.37091537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.5254693E-03 (-0.7426802E-05) number of electron 49.9999888 magnetization augmentation part 2.0431944 magnetization Broyden mixing: rms(total) = 0.67142E-03 rms(broyden)= 0.67094E-03 rms(prec ) = 0.93947E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9124 7.0650 3.6731 2.4962 2.2919 1.4870 1.1270 1.1270 0.9022 0.9022 1.0713 1.0713 0.9106 0.7367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2915.25315114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42523287 PAW double counting = 5712.18167044 -5650.72744501 entropy T*S EENTRO = 0.02607930 eigenvalues EBANDS = -560.28718938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36274453 eV energy without entropy = -90.38882383 energy(sigma->0) = -90.37143763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.7060856E-04 (-0.7826746E-06) number of electron 49.9999888 magnetization augmentation part 2.0431151 magnetization Broyden mixing: rms(total) = 0.41214E-03 rms(broyden)= 0.41187E-03 rms(prec ) = 0.62528E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9448 7.3529 3.9675 2.5333 2.3417 1.4292 1.4292 0.9037 0.9037 1.2836 1.0220 1.0220 0.9052 1.0666 1.0666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2915.25036539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42574876 PAW double counting = 5712.45152733 -5650.99751409 entropy T*S EENTRO = 0.02607588 eigenvalues EBANDS = -560.29034603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36281514 eV energy without entropy = -90.38889102 energy(sigma->0) = -90.37150710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.8169705E-04 (-0.1568777E-05) number of electron 49.9999888 magnetization augmentation part 2.0430458 magnetization Broyden mixing: rms(total) = 0.52373E-03 rms(broyden)= 0.52342E-03 rms(prec ) = 0.69340E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9865 7.6763 4.4613 2.6315 2.2902 2.2902 1.5108 1.0583 1.0583 0.9124 1.0032 1.0032 0.9021 0.9021 1.0484 1.0484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2915.24351099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42576801 PAW double counting = 5712.27497370 -5650.82089417 entropy T*S EENTRO = 0.02607712 eigenvalues EBANDS = -560.29736891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36289684 eV energy without entropy = -90.38897396 energy(sigma->0) = -90.37158921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3639246E-04 (-0.6230178E-06) number of electron 49.9999888 magnetization augmentation part 2.0430720 magnetization Broyden mixing: rms(total) = 0.32952E-03 rms(broyden)= 0.32941E-03 rms(prec ) = 0.42721E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9692 7.7773 4.6499 2.6846 2.6846 2.1848 1.1768 1.1768 0.9040 0.9040 1.2142 1.2142 1.0538 1.0538 1.0726 0.9069 0.8491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2915.23659037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42565474 PAW double counting = 5712.11725841 -5650.66304562 entropy T*S EENTRO = 0.02607943 eigenvalues EBANDS = -560.30434821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36293323 eV energy without entropy = -90.38901266 energy(sigma->0) = -90.37162637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.8055631E-05 (-0.4715121E-06) number of electron 49.9999888 magnetization augmentation part 2.0430720 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.63690720 -Hartree energ DENC = -2915.23874294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42571540 PAW double counting = 5712.05298528 -5650.59880880 entropy T*S EENTRO = 0.02607912 eigenvalues EBANDS = -560.30222775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36294128 eV energy without entropy = -90.38902040 energy(sigma->0) = -90.37163432 -------------------------------------------------------------------------------------------------------- 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 -79.6526 2 -79.5329 3 -79.6908 4 -79.6386 5 -93.1273 6 -93.0251 7 -93.0047 8 -92.5936 9 -39.7088 10 -39.6876 11 -39.5795 12 -39.5621 13 -39.5155 14 -39.4880 15 -39.6338 16 -39.4334 17 -39.5310 18 -44.0265 E-fermi : -5.7104 XC(G=0): -2.6468 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2401 2.00000 2 -23.9509 2.00000 3 -23.6224 2.00000 4 -23.2982 2.00000 5 -14.0431 2.00000 6 -13.3230 2.00000 7 -12.4683 2.00000 8 -11.4435 2.00000 9 -10.4395 2.00000 10 -9.9740 2.00000 11 -9.3999 2.00000 12 -9.2774 2.00000 13 -8.9032 2.00000 14 -8.7384 2.00000 15 -8.2826 2.00000 16 -8.0995 2.00000 17 -7.8303 2.00000 18 -7.3439 2.00000 19 -7.2363 2.00000 20 -7.0913 2.00000 21 -6.7353 2.00000 22 -6.3149 2.00016 23 -6.2611 2.00069 24 -5.9704 2.06934 25 -5.8500 1.91842 26 -0.0351 0.00000 27 0.2322 0.00000 28 0.4287 0.00000 29 0.6501 0.00000 30 0.8644 0.00000 31 1.2320 0.00000 32 1.3991 0.00000 33 1.4707 0.00000 34 1.6406 0.00000 35 1.6868 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2406 2.00000 2 -23.9515 2.00000 3 -23.6227 2.00000 4 -23.2987 2.00000 5 -14.0433 2.00000 6 -13.3234 2.00000 7 -12.4688 2.00000 8 -11.4440 2.00000 9 -10.4383 2.00000 10 -9.9750 2.00000 11 -9.4021 2.00000 12 -9.2773 2.00000 13 -8.9023 2.00000 14 -8.7389 2.00000 15 -8.2830 2.00000 16 -8.1000 2.00000 17 -7.8310 2.00000 18 -7.3446 2.00000 19 -7.2372 2.00000 20 -7.0935 2.00000 21 -6.7363 2.00000 22 -6.3150 2.00016 23 -6.2622 2.00067 24 -5.9658 2.07013 25 -5.8569 1.94134 26 0.1134 0.00000 27 0.2460 0.00000 28 0.4592 0.00000 29 0.6273 0.00000 30 0.7960 0.00000 31 0.9683 0.00000 32 1.3555 0.00000 33 1.3988 0.00000 34 1.6468 0.00000 35 1.7728 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.457E+02 0.182E+03 0.575E+02 0.492E+02 -.199E+03 -.644E+02 -.362E+01 0.171E+02 0.695E+01 0.517E-03 -.392E-03 0.140E-03 -.295E+02 -.406E+02 0.133E+03 0.145E+02 0.376E+02 -.142E+03 0.150E+02 0.322E+01 0.862E+01 0.496E-03 0.968E-04 0.261E-03 0.430E+02 0.748E+02 -.165E+03 -.347E+02 -.813E+02 0.180E+03 -.830E+01 0.646E+01 -.152E+02 0.136E-03 -.782E-03 0.125E-03 0.255E+02 -.135E+03 0.221E+02 0.281E+00 0.116E+03 -.422E+02 -.259E+02 0.182E+02 0.203E+02 0.897E-03 0.696E-04 -.726E-03 0.107E+03 0.143E+03 -.212E+01 -.109E+03 -.145E+03 0.175E+01 0.270E+01 0.237E+01 0.390E+00 -.689E-03 -.910E-04 0.708E-03 -.165E+03 0.632E+02 0.370E+02 0.169E+03 -.633E+02 -.370E+02 -.352E+01 0.678E-01 0.416E-01 0.105E-02 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0.184982 3.27855 2.34994 5.76995 0.067978 0.073518 0.024668 5.85881 3.41145 4.32948 0.058252 -0.076277 0.044681 2.68669 5.10622 7.17284 -0.029323 0.171155 -0.014530 5.41847 6.49121 3.77104 0.168081 -0.147534 0.035042 3.31895 1.07950 6.53691 0.016619 -0.039990 0.014147 2.09736 2.39715 4.86713 -0.023885 -0.000050 -0.059884 6.48379 2.70355 3.17663 -0.008044 0.037130 0.057623 6.82707 3.65090 5.44129 0.016213 -0.043529 -0.029048 1.19577 5.16028 7.23571 0.018456 -0.000910 0.007624 3.29604 5.51123 8.47082 -0.020360 -0.039602 -0.026095 4.10923 7.12021 3.47520 -0.097921 0.013400 -0.038919 6.36851 6.80485 2.66347 0.017202 0.055994 -0.033984 5.98045 7.03618 5.04411 -0.023539 -0.028054 -0.020017 2.84547 6.96043 5.85884 -0.008166 -0.013051 -0.027126 ----------------------------------------------------------------------------------- total drift: 0.018945 0.004378 -0.028193 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3629412842 eV energy without entropy= -90.3890204018 energy(sigma->0) = -90.37163432 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.216 2 1.233 2.977 0.005 4.215 3 1.234 2.978 0.005 4.218 4 1.245 2.945 0.010 4.200 5 0.671 0.958 0.308 1.936 6 0.670 0.959 0.312 1.941 7 0.673 0.958 0.298 1.929 8 0.686 0.974 0.202 1.862 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 0.152 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.717 User time (sec): 158.829 System time (sec): 0.888 Elapsed time (sec): 159.850 Maximum memory used (kb): 887740. Average memory used (kb): N/A Minor page faults: 168118 Major page faults: 0 Voluntary context switches: 5347