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 00:01:22 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.231 0.485- 5 1.64 6 1.65 2 0.519 0.481 0.404- 6 1.64 8 1.65 3 0.325 0.362 0.676- 7 1.64 5 1.65 4 0.341 0.607 0.577- 18 0.96 7 1.65 5 0.331 0.231 0.575- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.586 0.336 0.438- 12 1.48 11 1.49 2 1.64 1 1.65 7 0.279 0.517 0.700- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.522 0.647 0.404- 16 1.49 17 1.50 15 1.50 2 1.65 9 0.330 0.112 0.664- 5 1.49 10 0.214 0.234 0.483- 5 1.49 11 0.651 0.279 0.317- 6 1.49 12 0.682 0.350 0.550- 6 1.48 13 0.131 0.529 0.700- 7 1.49 14 0.338 0.562 0.829- 7 1.49 15 0.397 0.729 0.393- 8 1.50 16 0.588 0.683 0.275- 8 1.49 17 0.605 0.695 0.519- 8 1.50 18 0.304 0.689 0.542- 4 0.96 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467531160 0.230524250 0.484890900 0.519405740 0.481252050 0.403689560 0.324864470 0.361697700 0.675764660 0.341415000 0.607072470 0.576848560 0.330636860 0.231409630 0.575306370 0.585863650 0.335820800 0.438030250 0.279251730 0.517140930 0.700090210 0.522403670 0.646598970 0.404303150 0.329524330 0.111688200 0.663880750 0.213556600 0.234201380 0.483257030 0.650909610 0.278752730 0.317222940 0.681826700 0.350280540 0.550279810 0.130762920 0.529019350 0.699785410 0.338198980 0.561909040 0.829034710 0.397222860 0.728827270 0.392615950 0.587771110 0.682643440 0.274879550 0.605127310 0.694907800 0.519127550 0.303813430 0.688771390 0.542050630 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) 0.46753116 0.23052425 0.48489090 0.51940574 0.48125205 0.40368956 0.32486447 0.36169770 0.67576466 0.34141500 0.60707247 0.57684856 0.33063686 0.23140963 0.57530637 0.58586365 0.33582080 0.43803025 0.27925173 0.51714093 0.70009021 0.52240367 0.64659897 0.40430315 0.32952433 0.11168820 0.66388075 0.21355660 0.23420138 0.48325703 0.65090961 0.27875273 0.31722294 0.68182670 0.35028054 0.55027981 0.13076292 0.52901935 0.69978541 0.33819898 0.56190904 0.82903471 0.39722286 0.72882727 0.39261595 0.58777111 0.68264344 0.27487955 0.60512731 0.69490780 0.51912755 0.30381343 0.68877139 0.54205063 position of ions in cartesian coordinates (Angst): 4.67531160 2.30524250 4.84890900 5.19405740 4.81252050 4.03689560 3.24864470 3.61697700 6.75764660 3.41415000 6.07072470 5.76848560 3.30636860 2.31409630 5.75306370 5.85863650 3.35820800 4.38030250 2.79251730 5.17140930 7.00090210 5.22403670 6.46598970 4.04303150 3.29524330 1.11688200 6.63880750 2.13556600 2.34201380 4.83257030 6.50909610 2.78752730 3.17222940 6.81826700 3.50280540 5.50279810 1.30762920 5.29019350 6.99785410 3.38198980 5.61909040 8.29034710 3.97222860 7.28827270 3.92615950 5.87771110 6.82643440 2.74879550 6.05127310 6.94907800 5.19127550 3.03813430 6.88771390 5.42050630 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1340 Maximum index for augmentation-charges 4056 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3711387E+03 (-0.1431757E+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 = 1057.70476878 -Hartree energ DENC = -2849.83007391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29642844 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00991478 eigenvalues EBANDS = -269.74734488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.13868164 eV energy without entropy = 371.14859642 energy(sigma->0) = 371.14198657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3665814E+03 (-0.3537779E+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 = 1057.70476878 -Hartree energ DENC = -2849.83007391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29642844 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00404310 eigenvalues EBANDS = -636.34274868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.55723572 eV energy without entropy = 4.55319262 energy(sigma->0) = 4.55588802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.1000737E+03 (-0.9976751E+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 = 1057.70476878 -Hartree energ DENC = -2849.83007391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29642844 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02792470 eigenvalues EBANDS = -736.44032754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.51646154 eV energy without entropy = -95.54438624 energy(sigma->0) = -95.52576978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4255414E+01 (-0.4244542E+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 = 1057.70476878 -Hartree energ DENC = -2849.83007391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29642844 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03677357 eigenvalues EBANDS = -740.70459007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.77187520 eV energy without entropy = -99.80864877 energy(sigma->0) = -99.78413306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8147595E-01 (-0.8143847E-01) number of electron 49.9999987 magnetization augmentation part 2.6751921 magnetization Broyden mixing: rms(total) = 0.22203E+01 rms(broyden)= 0.22193E+01 rms(prec ) = 0.27266E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -2849.83007391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29642844 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03637127 eigenvalues EBANDS = -740.78566373 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.85335116 eV energy without entropy = -99.88972243 energy(sigma->0) = -99.86547492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) : 0.8490211E+01 (-0.3005115E+01) number of electron 49.9999991 magnetization augmentation part 2.1217373 magnetization Broyden mixing: rms(total) = 0.11588E+01 rms(broyden)= 0.11584E+01 rms(prec ) = 0.12948E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1813 1.1813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -2951.95992824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93289939 PAW double counting = 3103.27302330 -3041.67953949 entropy T*S EENTRO = 0.02159150 eigenvalues EBANDS = -635.29110685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36314041 eV energy without entropy = -91.38473191 energy(sigma->0) = -91.37033757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8534539E+00 (-0.1726492E+00) number of electron 49.9999992 magnetization augmentation part 2.0336579 magnetization Broyden mixing: rms(total) = 0.47874E+00 rms(broyden)= 0.47867E+00 rms(prec ) = 0.58785E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 1.1270 1.4100 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -2978.84891745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.03965111 PAW double counting = 4728.89158441 -4667.42811202 entropy T*S EENTRO = 0.01766669 eigenvalues EBANDS = -609.52147925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50968654 eV energy without entropy = -90.52735323 energy(sigma->0) = -90.51557543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3979690E+00 (-0.5561113E-01) number of electron 49.9999991 magnetization augmentation part 2.0550902 magnetization Broyden mixing: rms(total) = 0.16519E+00 rms(broyden)= 0.16517E+00 rms(prec ) = 0.23011E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 2.1901 1.1064 1.1064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -2994.28783309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.28084758 PAW double counting = 5437.59468330 -5376.13812331 entropy T*S EENTRO = 0.01643569 eigenvalues EBANDS = -594.91764771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11171756 eV energy without entropy = -90.12815325 energy(sigma->0) = -90.11719612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9405176E-01 (-0.1364164E-01) number of electron 49.9999991 magnetization augmentation part 2.0589092 magnetization Broyden mixing: rms(total) = 0.43362E-01 rms(broyden)= 0.43339E-01 rms(prec ) = 0.90714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5392 2.4101 1.1091 1.1091 1.5287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -3010.54757924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29183599 PAW double counting = 5726.23195295 -5664.82753851 entropy T*S EENTRO = 0.01473760 eigenvalues EBANDS = -579.52099456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.01766580 eV energy without entropy = -90.03240340 energy(sigma->0) = -90.02257834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9064322E-02 (-0.5480878E-02) number of electron 49.9999991 magnetization augmentation part 2.0470969 magnetization Broyden mixing: rms(total) = 0.34067E-01 rms(broyden)= 0.34053E-01 rms(prec ) = 0.57899E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6152 2.4148 2.4148 0.9390 1.1536 1.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -3020.54925607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69789912 PAW double counting = 5761.85286382 -5700.46375818 entropy T*S EENTRO = 0.01342998 eigenvalues EBANDS = -569.89970013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.00860148 eV energy without entropy = -90.02203146 energy(sigma->0) = -90.01307814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.4099851E-02 (-0.1196155E-02) number of electron 49.9999991 magnetization augmentation part 2.0530096 magnetization Broyden mixing: rms(total) = 0.13054E-01 rms(broyden)= 0.13049E-01 rms(prec ) = 0.31150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5891 2.7304 2.1171 0.9648 1.3576 1.1824 1.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -3021.49946527 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60661006 PAW double counting = 5691.25099317 -5629.81444248 entropy T*S EENTRO = 0.01351166 eigenvalues EBANDS = -568.90982845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.01270133 eV energy without entropy = -90.02621299 energy(sigma->0) = -90.01720522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2511784E-02 (-0.3883366E-03) number of electron 49.9999991 magnetization augmentation part 2.0542274 magnetization Broyden mixing: rms(total) = 0.12256E-01 rms(broyden)= 0.12253E-01 rms(prec ) = 0.22540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5851 2.7220 2.7009 0.9503 1.2247 1.2247 1.1367 1.1367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -3024.17622284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69613721 PAW double counting = 5701.20742071 -5639.76604631 entropy T*S EENTRO = 0.01342275 eigenvalues EBANDS = -566.32984460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.01521311 eV energy without entropy = -90.02863586 energy(sigma->0) = -90.01968736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3906297E-02 (-0.1580520E-03) number of electron 49.9999991 magnetization augmentation part 2.0522966 magnetization Broyden mixing: rms(total) = 0.64696E-02 rms(broyden)= 0.64678E-02 rms(prec ) = 0.13185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7576 4.0796 2.5064 2.2279 0.9354 1.0686 1.0686 1.0870 1.0870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -3025.32546865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69479019 PAW double counting = 5691.93457380 -5630.49078165 entropy T*S EENTRO = 0.01310893 eigenvalues EBANDS = -565.18526201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.01911941 eV energy without entropy = -90.03222834 energy(sigma->0) = -90.02348905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3082443E-02 (-0.9582118E-04) number of electron 49.9999991 magnetization augmentation part 2.0514808 magnetization Broyden mixing: rms(total) = 0.50945E-02 rms(broyden)= 0.50931E-02 rms(prec ) = 0.82037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7762 4.7520 2.5166 2.3771 1.1621 1.1621 1.1581 0.9087 0.9746 0.9746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -3026.65666074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72896835 PAW double counting = 5702.04240194 -5640.59844224 entropy T*S EENTRO = 0.01304201 eigenvalues EBANDS = -563.89143115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02220185 eV energy without entropy = -90.03524386 energy(sigma->0) = -90.02654919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.2663436E-02 (-0.3918667E-04) number of electron 49.9999991 magnetization augmentation part 2.0512335 magnetization Broyden mixing: rms(total) = 0.33254E-02 rms(broyden)= 0.33247E-02 rms(prec ) = 0.51436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8692 5.8280 2.7308 2.2212 1.7210 1.0861 1.0861 1.1197 1.1197 0.9316 0.8474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -3026.95566918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72994724 PAW double counting = 5700.35057992 -5638.90891375 entropy T*S EENTRO = 0.01309453 eigenvalues EBANDS = -563.59382403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02486529 eV energy without entropy = -90.03795982 energy(sigma->0) = -90.02923013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1274451E-02 (-0.3691506E-04) number of electron 49.9999991 magnetization augmentation part 2.0524753 magnetization Broyden mixing: rms(total) = 0.28625E-02 rms(broyden)= 0.28604E-02 rms(prec ) = 0.39791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9740 6.3222 3.2331 2.5755 1.9581 1.1182 1.1182 1.1786 1.1786 1.1858 0.9228 0.9228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -3026.82018000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71530685 PAW double counting = 5696.53828164 -5635.09403650 entropy T*S EENTRO = 0.01313324 eigenvalues EBANDS = -563.71856495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02613974 eV energy without entropy = -90.03927298 energy(sigma->0) = -90.03051749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.8197567E-03 (-0.1830008E-04) number of electron 49.9999991 magnetization augmentation part 2.0523229 magnetization Broyden mixing: rms(total) = 0.13008E-02 rms(broyden)= 0.12998E-02 rms(prec ) = 0.17119E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9535 6.7368 3.4485 2.5281 2.1582 1.0976 1.0976 1.4100 1.1438 1.1438 0.9403 0.9403 0.7965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -3026.87132312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71586447 PAW double counting = 5699.33202112 -5637.88865272 entropy T*S EENTRO = 0.01307290 eigenvalues EBANDS = -563.66786213 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02695950 eV energy without entropy = -90.04003240 energy(sigma->0) = -90.03131713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2190815E-03 (-0.3147066E-05) number of electron 49.9999991 magnetization augmentation part 2.0522458 magnetization Broyden mixing: rms(total) = 0.68233E-03 rms(broyden)= 0.68206E-03 rms(prec ) = 0.92475E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0592 7.3120 4.1127 2.5665 2.5665 1.8447 1.0838 1.0838 1.1520 1.1520 1.0438 1.0438 0.9043 0.9043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -3026.83816913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71411638 PAW double counting = 5699.44243671 -5637.99906589 entropy T*S EENTRO = 0.01309062 eigenvalues EBANDS = -563.69950725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02717858 eV energy without entropy = -90.04026920 energy(sigma->0) = -90.03154212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 502 total energy-change (2. order) :-0.1526141E-03 (-0.2517971E-05) number of electron 49.9999991 magnetization augmentation part 2.0520955 magnetization Broyden mixing: rms(total) = 0.36802E-03 rms(broyden)= 0.36771E-03 rms(prec ) = 0.47920E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9792 7.4510 4.2254 2.5839 2.4396 1.7856 1.0816 1.0816 1.1522 1.1522 1.0348 1.0348 0.9882 0.9169 0.7811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -3026.82902730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71420409 PAW double counting = 5700.37816048 -5638.93484657 entropy T*S EENTRO = 0.01309814 eigenvalues EBANDS = -563.70884002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02733119 eV energy without entropy = -90.04042934 energy(sigma->0) = -90.03169724 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1571802E-04 (-0.1717222E-06) number of electron 49.9999991 magnetization augmentation part 2.0520927 magnetization Broyden mixing: rms(total) = 0.25482E-03 rms(broyden)= 0.25480E-03 rms(prec ) = 0.34209E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0719 7.7082 4.5592 2.5775 2.3781 2.3781 2.0262 1.0980 1.0980 1.1689 1.1689 1.0849 1.0849 0.9478 0.9478 0.8515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -3026.83047076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71423254 PAW double counting = 5700.27398836 -5638.83066227 entropy T*S EENTRO = 0.01309438 eigenvalues EBANDS = -563.70744914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02734691 eV energy without entropy = -90.04044130 energy(sigma->0) = -90.03171171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 395 total energy-change (2. order) :-0.4297431E-04 (-0.6952147E-06) number of electron 49.9999991 magnetization augmentation part 2.0521536 magnetization Broyden mixing: rms(total) = 0.19584E-03 rms(broyden)= 0.19570E-03 rms(prec ) = 0.25532E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9970 7.7958 4.6689 2.8563 2.4515 2.3030 1.6617 1.0815 1.0815 1.1335 1.1335 1.0988 1.0988 0.9449 0.9449 0.8490 0.8490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -3026.82821781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71411966 PAW double counting = 5699.75202827 -5638.30858949 entropy T*S EENTRO = 0.01309048 eigenvalues EBANDS = -563.70974097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02738989 eV energy without entropy = -90.04048036 energy(sigma->0) = -90.03175338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1635517E-05 (-0.8879107E-07) number of electron 49.9999991 magnetization augmentation part 2.0521536 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1057.70476878 -Hartree energ DENC = -3026.83035500 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71433053 PAW double counting = 5699.91221653 -5638.46880951 entropy T*S EENTRO = 0.01309369 eigenvalues EBANDS = -563.70778773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.02739152 eV energy without entropy = -90.04048521 energy(sigma->0) = -90.03175608 -------------------------------------------------------------------------------------------------------- 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 -79.5899 2 -79.4585 3 -79.7580 4 -80.0571 5 -93.1169 6 -93.0042 7 -93.1904 8 -92.6035 9 -39.6509 10 -39.6343 11 -39.5906 12 -39.5427 13 -39.7817 14 -39.6937 15 -39.6482 16 -39.0173 17 -39.4398 18 -44.3920 E-fermi : -5.5819 XC(G=0): -2.6153 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.5925 2.00000 2 -24.0128 2.00000 3 -23.6505 2.00000 4 -23.2481 2.00000 5 -14.1933 2.00000 6 -13.4100 2.00000 7 -12.8353 2.00000 8 -11.5760 2.00000 9 -10.4768 2.00000 10 -10.1131 2.00000 11 -9.4252 2.00000 12 -9.2840 2.00000 13 -8.9336 2.00000 14 -8.9072 2.00000 15 -8.3126 2.00000 16 -8.2098 2.00000 17 -7.9553 2.00000 18 -7.3376 2.00000 19 -7.2571 2.00000 20 -7.0161 2.00000 21 -6.8439 2.00000 22 -6.2711 2.00001 23 -6.1812 2.00019 24 -6.0519 2.00441 25 -5.7482 1.99539 26 -0.0376 0.00000 27 0.2597 0.00000 28 0.4010 0.00000 29 0.6619 0.00000 30 0.8519 0.00000 31 1.2130 0.00000 32 1.3252 0.00000 33 1.5317 0.00000 34 1.6160 0.00000 35 1.6979 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.5930 2.00000 2 -24.0134 2.00000 3 -23.6510 2.00000 4 -23.2486 2.00000 5 -14.1935 2.00000 6 -13.4105 2.00000 7 -12.8356 2.00000 8 -11.5767 2.00000 9 -10.4756 2.00000 10 -10.1141 2.00000 11 -9.4272 2.00000 12 -9.2840 2.00000 13 -8.9334 2.00000 14 -8.9071 2.00000 15 -8.3130 2.00000 16 -8.2106 2.00000 17 -7.9562 2.00000 18 -7.3381 2.00000 19 -7.2581 2.00000 20 -7.0183 2.00000 21 -6.8448 2.00000 22 -6.2730 2.00001 23 -6.1774 2.00021 24 -6.0545 2.00418 25 -5.7512 2.00189 26 0.1588 0.00000 27 0.2550 0.00000 28 0.4098 0.00000 29 0.6408 0.00000 30 0.7616 0.00000 31 0.9700 0.00000 32 1.2548 0.00000 33 1.4275 0.00000 34 1.5837 0.00000 35 1.7126 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-204.58491 -0.07010 -0.24174 -0.50714 Local -1231.48001 -3393.36499 -1184.63786 84.50950 161.25968 1170.42742 n-local 14.99574 15.89445 16.19963 -1.45212 0.07596 0.98927 augment 7.95930 5.97200 8.11350 0.67512 0.52923 0.30443 Kinetic 760.08550 712.64548 766.24504 9.49920 8.87740 9.59948 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.8746409 -3.3754854 -1.6551034 0.7247400 -0.4998152 -1.2574578 in kB -3.0035072 -5.4081261 -2.6517692 1.1611619 -0.8007926 -2.0146704 external PRESSURE = -3.6878008 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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3.41415 6.07072 5.76849 0.122614 -0.171400 0.222565 3.30637 2.31410 5.75306 -0.075253 -0.044220 0.064898 5.85864 3.35821 4.38030 -0.197720 0.042344 0.027047 2.79252 5.17141 7.00090 -0.150043 -0.190600 0.296828 5.22404 6.46599 4.04303 0.515394 0.146875 -0.339050 3.29524 1.11688 6.63881 0.032574 -0.016841 -0.108639 2.13557 2.34201 4.83257 -0.026811 -0.016650 0.012110 6.50910 2.78753 3.17223 -0.036035 -0.002335 -0.012296 6.81827 3.50281 5.50280 0.122094 0.042803 0.066709 1.30763 5.29019 6.99785 -0.048774 -0.004927 0.024362 3.38199 5.61909 8.29035 -0.022456 -0.064773 0.023358 3.97223 7.28827 3.92616 0.027220 -0.186929 -0.153732 5.87771 6.82643 2.74880 0.238632 -0.004637 -0.003901 6.05127 6.94908 5.19128 -0.099954 0.034937 -0.073815 3.03813 6.88771 5.42051 -0.311356 0.152484 0.076261 ----------------------------------------------------------------------------------- total drift: 0.011889 0.007468 -0.009790 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0273915216 eV energy without entropy= -90.0404852113 energy(sigma->0) = -90.03175608 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.968 0.005 4.211 2 1.231 2.979 0.005 4.215 3 1.235 2.977 0.005 4.216 4 1.243 2.971 0.010 4.224 5 0.672 0.956 0.306 1.934 6 0.671 0.957 0.307 1.934 7 0.674 0.965 0.304 1.943 8 0.679 0.956 0.209 1.844 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.153 0.001 0.000 0.154 16 0.152 0.001 0.000 0.153 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 157.533 User time (sec): 156.773 System time (sec): 0.760 Elapsed time (sec): 157.688 Maximum memory used (kb): 891592. Average memory used (kb): N/A Minor page faults: 168985 Major page faults: 0 Voluntary context switches: 2889