vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:05:46 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.467 0.233 0.489- 5 1.64 6 1.65 2 0.518 0.485 0.403- 6 1.63 8 1.66 3 0.323 0.357 0.681- 7 1.64 5 1.65 4 0.343 0.604 0.578- 18 0.97 7 1.65 5 0.329 0.229 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.584 0.340 0.440- 11 1.48 12 1.49 2 1.63 1 1.65 7 0.279 0.514 0.701- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.527 0.650 0.401- 15 1.49 16 1.50 17 1.50 2 1.66 9 0.329 0.104 0.659- 5 1.49 10 0.212 0.233 0.485- 5 1.49 11 0.646 0.283 0.318- 6 1.48 12 0.683 0.351 0.551- 6 1.49 13 0.131 0.532 0.694- 7 1.49 14 0.341 0.561 0.827- 7 1.48 15 0.403 0.733 0.393- 8 1.49 16 0.593 0.682 0.271- 8 1.50 17 0.605 0.700 0.519- 8 1.50 18 0.296 0.681 0.543- 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) 0.467424340 0.233320440 0.488766550 0.517595760 0.484837400 0.402993000 0.322755320 0.357399170 0.680793550 0.342830170 0.603990030 0.578182290 0.329265230 0.228911390 0.577423970 0.583501350 0.340072710 0.440266230 0.278881560 0.513804150 0.701007090 0.526678160 0.650316230 0.401262670 0.329463910 0.104060690 0.658598350 0.212324330 0.233393500 0.485100850 0.646250540 0.283289470 0.318457320 0.682891410 0.350749310 0.551187700 0.130748990 0.531789610 0.693883170 0.341247980 0.560581760 0.827375300 0.403352690 0.733115170 0.393463490 0.593256950 0.682074250 0.270914910 0.605243990 0.699864420 0.518870140 0.296373420 0.680948260 0.542511440 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) 0.46742434 0.23332044 0.48876655 0.51759576 0.48483740 0.40299300 0.32275532 0.35739917 0.68079355 0.34283017 0.60399003 0.57818229 0.32926523 0.22891139 0.57742397 0.58350135 0.34007271 0.44026623 0.27888156 0.51380415 0.70100709 0.52667816 0.65031623 0.40126267 0.32946391 0.10406069 0.65859835 0.21232433 0.23339350 0.48510085 0.64625054 0.28328947 0.31845732 0.68289141 0.35074931 0.55118770 0.13074899 0.53178961 0.69388317 0.34124798 0.56058176 0.82737530 0.40335269 0.73311517 0.39346349 0.59325695 0.68207425 0.27091491 0.60524399 0.69986442 0.51887014 0.29637342 0.68094826 0.54251144 position of ions in cartesian coordinates (Angst): 4.67424340 2.33320440 4.88766550 5.17595760 4.84837400 4.02993000 3.22755320 3.57399170 6.80793550 3.42830170 6.03990030 5.78182290 3.29265230 2.28911390 5.77423970 5.83501350 3.40072710 4.40266230 2.78881560 5.13804150 7.01007090 5.26678160 6.50316230 4.01262670 3.29463910 1.04060690 6.58598350 2.12324330 2.33393500 4.85100850 6.46250540 2.83289470 3.18457320 6.82891410 3.50749310 5.51187700 1.30748990 5.31789610 6.93883170 3.41247980 5.60581760 8.27375300 4.03352690 7.33115170 3.93463490 5.93256950 6.82074250 2.70914910 6.05243990 6.99864420 5.18870140 2.96373420 6.80948260 5.42511440 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1345 Maximum index for augmentation-charges 4053 (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) : 0.3704186E+03 (-0.1431344E+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 = 1048.58724558 -Hartree energ DENC = -2841.62923178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22061517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00156955 eigenvalues EBANDS = -269.48329986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.41857756 eV energy without entropy = 370.42014711 energy(sigma->0) = 370.41910074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3661079E+03 (-0.3531346E+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 = 1048.58724558 -Hartree energ DENC = -2841.62923178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22061517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00334982 eigenvalues EBANDS = -635.59616145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.31063533 eV energy without entropy = 4.30728551 energy(sigma->0) = 4.30951872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9968193E+02 (-0.9936451E+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 = 1048.58724558 -Hartree energ DENC = -2841.62923178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22061517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02283295 eigenvalues EBANDS = -735.29757619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.37129628 eV energy without entropy = -95.39412922 energy(sigma->0) = -95.37890726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4442430E+01 (-0.4431716E+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 = 1048.58724558 -Hartree energ DENC = -2841.62923178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22061517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03449851 eigenvalues EBANDS = -739.75167208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.81372661 eV energy without entropy = -99.84822511 energy(sigma->0) = -99.82522611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8596681E-01 (-0.8592839E-01) number of electron 49.9999978 magnetization augmentation part 2.6696075 magnetization Broyden mixing: rms(total) = 0.22151E+01 rms(broyden)= 0.22141E+01 rms(prec ) = 0.27227E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -2841.62923178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22061517 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03369891 eigenvalues EBANDS = -739.83683929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.89969341 eV energy without entropy = -99.93339233 energy(sigma->0) = -99.91092639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8489961E+01 (-0.3000784E+01) number of electron 49.9999984 magnetization augmentation part 2.1153752 magnetization Broyden mixing: rms(total) = 0.11589E+01 rms(broyden)= 0.11585E+01 rms(prec ) = 0.12949E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1784 1.1784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -2943.79333975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.85549901 PAW double counting = 3097.32393611 -3035.72318594 entropy T*S EENTRO = 0.02145469 eigenvalues EBANDS = -634.31649367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.40973277 eV energy without entropy = -91.43118746 energy(sigma->0) = -91.41688433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8488007E+00 (-0.1734718E+00) number of electron 49.9999985 magnetization augmentation part 2.0284281 magnetization Broyden mixing: rms(total) = 0.47880E+00 rms(broyden)= 0.47874E+00 rms(prec ) = 0.58782E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2697 1.1266 1.4128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -2970.62660050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.95556695 PAW double counting = 4713.99384197 -4652.51454708 entropy T*S EENTRO = 0.01791865 eigenvalues EBANDS = -608.60950880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56093204 eV energy without entropy = -90.57885069 energy(sigma->0) = -90.56690492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3967588E+00 (-0.5544615E-01) number of electron 49.9999984 magnetization augmentation part 2.0497369 magnetization Broyden mixing: rms(total) = 0.16459E+00 rms(broyden)= 0.16457E+00 rms(prec ) = 0.22989E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.1898 1.1068 1.1068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -2986.27375083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.20445003 PAW double counting = 5426.39794440 -5364.92518830 entropy T*S EENTRO = 0.01524130 eigenvalues EBANDS = -593.80526664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16417326 eV energy without entropy = -90.17941456 energy(sigma->0) = -90.16925370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9481520E-01 (-0.1340301E-01) number of electron 49.9999984 magnetization augmentation part 2.0532938 magnetization Broyden mixing: rms(total) = 0.43632E-01 rms(broyden)= 0.43610E-01 rms(prec ) = 0.91436E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5377 2.4073 1.1064 1.1064 1.5305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -3002.54580846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.21182578 PAW double counting = 5712.48404261 -5651.06321597 entropy T*S EENTRO = 0.01315794 eigenvalues EBANDS = -578.39175673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06935806 eV energy without entropy = -90.08251600 energy(sigma->0) = -90.07374404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9325076E-02 (-0.5717363E-02) number of electron 49.9999984 magnetization augmentation part 2.0415659 magnetization Broyden mixing: rms(total) = 0.34853E-01 rms(broyden)= 0.34838E-01 rms(prec ) = 0.59305E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5873 2.3461 2.3461 0.9394 1.1525 1.1525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -3012.37900769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61009076 PAW double counting = 5745.25566925 -5683.84947250 entropy T*S EENTRO = 0.01224257 eigenvalues EBANDS = -568.93195216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06003299 eV energy without entropy = -90.07227555 energy(sigma->0) = -90.06411384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4071526E-02 (-0.1371776E-02) number of electron 49.9999984 magnetization augmentation part 2.0478702 magnetization Broyden mixing: rms(total) = 0.13853E-01 rms(broyden)= 0.13848E-01 rms(prec ) = 0.32910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5607 2.6459 2.1728 0.9685 1.2222 1.1773 1.1773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -3013.11586515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51024913 PAW double counting = 5673.60430702 -5612.15132225 entropy T*S EENTRO = 0.01227904 eigenvalues EBANDS = -568.14614908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06410451 eV energy without entropy = -90.07638356 energy(sigma->0) = -90.06819753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2004616E-02 (-0.4641147E-03) number of electron 49.9999984 magnetization augmentation part 2.0490188 magnetization Broyden mixing: rms(total) = 0.13627E-01 rms(broyden)= 0.13624E-01 rms(prec ) = 0.24572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5679 2.7047 2.7047 0.9502 1.2025 1.2025 1.1051 1.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -3015.88965593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60392214 PAW double counting = 5684.35145779 -5622.89331042 entropy T*S EENTRO = 0.01219627 eigenvalues EBANDS = -565.47311574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06610913 eV energy without entropy = -90.07830540 energy(sigma->0) = -90.07017455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3628101E-02 (-0.2289352E-03) number of electron 49.9999984 magnetization augmentation part 2.0465906 magnetization Broyden mixing: rms(total) = 0.75042E-02 rms(broyden)= 0.75018E-02 rms(prec ) = 0.14707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7366 3.9483 2.4443 2.2918 0.9360 1.0911 1.0911 1.0453 1.0453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -3017.17858319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61086028 PAW double counting = 5676.92061734 -5615.46031895 entropy T*S EENTRO = 0.01205437 eigenvalues EBANDS = -564.19676386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06973723 eV energy without entropy = -90.08179160 energy(sigma->0) = -90.07375535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3556251E-02 (-0.1260517E-03) number of electron 49.9999984 magnetization augmentation part 2.0457656 magnetization Broyden mixing: rms(total) = 0.63561E-02 rms(broyden)= 0.63545E-02 rms(prec ) = 0.95246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7206 4.4785 2.4218 2.4218 1.1728 1.1728 1.0538 0.8957 0.9341 0.9341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -3018.66154250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64990734 PAW double counting = 5689.17378444 -5627.71248882 entropy T*S EENTRO = 0.01202039 eigenvalues EBANDS = -562.75737111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07329348 eV energy without entropy = -90.08531387 energy(sigma->0) = -90.07730028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.2306174E-02 (-0.3293100E-04) number of electron 49.9999984 magnetization augmentation part 2.0455197 magnetization Broyden mixing: rms(total) = 0.37173E-02 rms(broyden)= 0.37167E-02 rms(prec ) = 0.59413E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8451 5.7102 2.7036 2.1652 1.6535 1.0815 1.0815 1.1350 1.1350 0.9352 0.8502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -3018.92683862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65002190 PAW double counting = 5685.57929328 -5624.11979955 entropy T*S EENTRO = 0.01203803 eigenvalues EBANDS = -562.49271146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07559965 eV energy without entropy = -90.08763768 energy(sigma->0) = -90.07961233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1696589E-02 (-0.5848771E-04) number of electron 49.9999984 magnetization augmentation part 2.0469253 magnetization Broyden mixing: rms(total) = 0.32315E-02 rms(broyden)= 0.32286E-02 rms(prec ) = 0.45253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9309 6.2756 3.0914 2.5239 1.9092 1.0922 1.0922 1.1646 1.1646 1.0830 0.9217 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -3018.81390517 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63364699 PAW double counting = 5680.74021292 -5619.27830141 entropy T*S EENTRO = 0.01206043 eigenvalues EBANDS = -562.59340678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07729624 eV energy without entropy = -90.08935667 energy(sigma->0) = -90.08131639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.9409763E-03 (-0.1811308E-04) number of electron 49.9999984 magnetization augmentation part 2.0466688 magnetization Broyden mixing: rms(total) = 0.14837E-02 rms(broyden)= 0.14830E-02 rms(prec ) = 0.18971E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9335 6.6613 3.3605 2.5047 2.1182 1.1034 1.1034 1.3402 1.1611 1.1611 0.9383 0.9383 0.8109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -3018.88951287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63503301 PAW double counting = 5683.75616326 -5622.29558039 entropy T*S EENTRO = 0.01204036 eigenvalues EBANDS = -562.51877737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07823722 eV energy without entropy = -90.09027757 energy(sigma->0) = -90.08225067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.3101854E-03 (-0.4763524E-05) number of electron 49.9999984 magnetization augmentation part 2.0466607 magnetization Broyden mixing: rms(total) = 0.70605E-03 rms(broyden)= 0.70556E-03 rms(prec ) = 0.94445E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0404 7.2649 4.0471 2.5700 2.5700 1.7978 1.0838 1.0838 1.1398 1.1398 1.0280 1.0280 0.8860 0.8860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -3018.84644130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63222852 PAW double counting = 5683.77671712 -5622.31583229 entropy T*S EENTRO = 0.01204326 eigenvalues EBANDS = -562.55965948 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07854740 eV energy without entropy = -90.09059066 energy(sigma->0) = -90.08256182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 513 total energy-change (2. order) :-0.1671524E-03 (-0.2110578E-05) number of electron 49.9999984 magnetization augmentation part 2.0465236 magnetization Broyden mixing: rms(total) = 0.50644E-03 rms(broyden)= 0.50634E-03 rms(prec ) = 0.62887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9704 7.4177 4.1826 2.6134 2.3532 1.7311 1.0965 1.0965 1.1545 1.1545 1.0906 1.0906 0.9073 0.9073 0.7891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -3018.83473148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63224110 PAW double counting = 5685.09450963 -5623.63372100 entropy T*S EENTRO = 0.01204284 eigenvalues EBANDS = -562.57145241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07871456 eV energy without entropy = -90.09075739 energy(sigma->0) = -90.08272884 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1536375E-04 (-0.1760604E-06) number of electron 49.9999984 magnetization augmentation part 2.0464837 magnetization Broyden mixing: rms(total) = 0.40492E-03 rms(broyden)= 0.40488E-03 rms(prec ) = 0.51808E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0202 7.6598 4.4534 2.6953 2.3539 1.9808 1.8046 1.0982 1.0982 1.1358 1.1358 1.0984 1.0984 0.9097 0.9097 0.8704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -3018.84227309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63264754 PAW double counting = 5685.09697082 -5623.63624062 entropy T*S EENTRO = 0.01204270 eigenvalues EBANDS = -562.56427405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07872992 eV energy without entropy = -90.09077262 energy(sigma->0) = -90.08274415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.4546388E-04 (-0.6457342E-06) number of electron 49.9999984 magnetization augmentation part 2.0464918 magnetization Broyden mixing: rms(total) = 0.19155E-03 rms(broyden)= 0.19146E-03 rms(prec ) = 0.24884E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0036 7.8228 4.6699 2.9431 2.4734 2.0893 1.2078 1.2078 1.1060 1.1060 1.4238 1.1664 1.1664 0.9572 0.9572 0.8799 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -3018.84291509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63278666 PAW double counting = 5684.71750648 -5623.25670634 entropy T*S EENTRO = 0.01204523 eigenvalues EBANDS = -562.56388911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07877538 eV energy without entropy = -90.09082062 energy(sigma->0) = -90.08279046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5722974E-05 (-0.2060329E-06) number of electron 49.9999984 magnetization augmentation part 2.0464918 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.58724558 -Hartree energ DENC = -3018.83908486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63263956 PAW double counting = 5684.76185026 -5623.30098556 entropy T*S EENTRO = 0.01204571 eigenvalues EBANDS = -562.56764300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07878111 eV energy without entropy = -90.09082682 energy(sigma->0) = -90.08279634 -------------------------------------------------------------------------------------------------------- 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 -79.5743 2 -79.4557 3 -79.7974 4 -79.9203 5 -93.1505 6 -92.9677 7 -93.1721 8 -92.5908 9 -39.7081 10 -39.6497 11 -39.4800 12 -39.4956 13 -39.8105 14 -39.7016 15 -39.6531 16 -39.1318 17 -39.4171 18 -44.2670 E-fermi : -5.5826 XC(G=0): -2.6177 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4901 2.00000 2 -23.9954 2.00000 3 -23.6586 2.00000 4 -23.2439 2.00000 5 -14.1072 2.00000 6 -13.3276 2.00000 7 -12.7465 2.00000 8 -11.5377 2.00000 9 -10.4718 2.00000 10 -10.0892 2.00000 11 -9.4207 2.00000 12 -9.2797 2.00000 13 -8.9314 2.00000 14 -8.9067 2.00000 15 -8.2978 2.00000 16 -8.1547 2.00000 17 -7.9350 2.00000 18 -7.3387 2.00000 19 -7.2720 2.00000 20 -6.9703 2.00000 21 -6.7683 2.00000 22 -6.2806 2.00001 23 -6.1786 2.00021 24 -6.1209 2.00094 25 -5.7501 1.99807 26 -0.0506 0.00000 27 0.2737 0.00000 28 0.4137 0.00000 29 0.6514 0.00000 30 0.8516 0.00000 31 1.2282 0.00000 32 1.3335 0.00000 33 1.5011 0.00000 34 1.6208 0.00000 35 1.7137 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.4906 2.00000 2 -23.9960 2.00000 3 -23.6589 2.00000 4 -23.2444 2.00000 5 -14.1074 2.00000 6 -13.3281 2.00000 7 -12.7468 2.00000 8 -11.5385 2.00000 9 -10.4707 2.00000 10 -10.0903 2.00000 11 -9.4226 2.00000 12 -9.2799 2.00000 13 -8.9311 2.00000 14 -8.9066 2.00000 15 -8.2983 2.00000 16 -8.1554 2.00000 17 -7.9357 2.00000 18 -7.3392 2.00000 19 -7.2728 2.00000 20 -6.9727 2.00000 21 -6.7692 2.00000 22 -6.2821 2.00001 23 -6.1766 2.00022 24 -6.1223 2.00091 25 -5.7530 2.00436 26 0.1212 0.00000 27 0.2862 0.00000 28 0.4267 0.00000 29 0.6444 0.00000 30 0.7504 0.00000 31 0.9766 0.00000 32 1.2811 0.00000 33 1.4046 0.00000 34 1.6089 0.00000 35 1.6789 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-204.51110 -0.06041 -0.24805 -0.47201 Local -1228.42860 -3369.16044 -1195.05447 63.50737 185.58629 1162.60566 n-local 14.98194 16.77927 16.05705 -1.50391 -0.21856 1.28956 augment 7.82810 5.96697 8.09213 0.69355 0.61866 0.17864 Kinetic 758.51762 713.32363 766.05239 9.40261 10.27061 7.70757 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.8308108 -3.7861067 -1.8631600 0.4076354 -0.2353949 -1.4848184 in kB -2.9332836 -6.0660143 -2.9851128 0.6531042 -0.3771444 -2.3789424 external PRESSURE = -3.9948036 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 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-0.017350 3.42830 6.03990 5.78182 0.034098 -0.018521 0.153334 3.29265 2.28911 5.77424 0.039330 0.015762 -0.058298 5.83501 3.40073 4.40266 0.009171 -0.118672 -0.017276 2.78882 5.13804 7.01007 -0.066126 0.077009 0.120186 5.26678 6.50316 4.01263 0.497754 -0.010010 -0.125731 3.29464 1.04061 6.58598 0.019650 0.067875 -0.012680 2.12324 2.33393 4.85101 -0.011717 0.004056 0.016825 6.46251 2.83289 3.18457 0.016199 -0.049635 -0.050232 6.82891 3.50749 5.51188 -0.020682 0.149603 -0.027797 1.30749 5.31790 6.93883 -0.000394 -0.104912 0.176119 3.41248 5.60582 8.27375 -0.139727 -0.103099 0.128745 4.03353 7.33115 3.93463 -0.191945 -0.118818 -0.207715 5.93257 6.82074 2.70915 0.194617 0.024852 0.099790 6.05244 6.99864 5.18870 0.016946 -0.046958 -0.178661 2.96373 6.80948 5.42511 -0.189848 0.031585 0.034487 ----------------------------------------------------------------------------------- total drift: -0.005470 0.002280 -0.002350 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0787811073 eV energy without entropy= -90.0908268184 energy(sigma->0) = -90.08279634 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.969 0.005 4.212 2 1.232 2.977 0.005 4.214 3 1.236 2.974 0.005 4.214 4 1.244 2.964 0.010 4.218 5 0.672 0.954 0.303 1.928 6 0.670 0.957 0.309 1.936 7 0.675 0.964 0.303 1.942 8 0.681 0.959 0.206 1.845 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.154 0.001 0.000 0.155 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.15 26.04 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.381 User time (sec): 157.493 System time (sec): 0.888 Elapsed time (sec): 158.572 Maximum memory used (kb): 888544. Average memory used (kb): N/A Minor page faults: 172358 Major page faults: 0 Voluntary context switches: 4239