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 2024.09.29 23:02:23 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 0.472 0.212 0.494- 5 1.64 6 1.65 2 0.560 0.452 0.402- 6 1.64 8 1.64 3 0.329 0.355 0.675- 7 1.64 5 1.65 4 0.368 0.586 0.539- 7 1.64 8 1.65 5 0.336 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.296 0.516 0.669- 14 1.49 13 1.49 4 1.64 3 1.64 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.341 0.103 0.682- 5 1.49 10 0.218 0.209 0.496- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.308 0.556- 6 1.49 13 0.150 0.538 0.656- 7 1.49 14 0.351 0.577 0.794- 7 1.49 15 0.324 0.878 0.413- 18 0.75 16 0.477 0.677 0.329- 8 1.48 17 0.610 0.664 0.536- 8 1.49 18 0.307 0.852 0.482- 15 0.75 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) 0.472273540 0.211746990 0.494215330 0.560150220 0.451546660 0.402200840 0.329480810 0.355431390 0.674679880 0.367641140 0.585725440 0.538831650 0.336195030 0.216089260 0.586333430 0.603028490 0.298965800 0.444985160 0.296446960 0.516393170 0.669193940 0.506684150 0.599101870 0.451018360 0.340688740 0.102867510 0.682427410 0.217663920 0.208809710 0.495996360 0.658501970 0.231639490 0.325011780 0.702282090 0.307625570 0.556036640 0.149759690 0.538310970 0.655870620 0.350788010 0.576881370 0.793929920 0.323576620 0.877772690 0.413156390 0.477280680 0.677196270 0.328935780 0.610209440 0.664021210 0.536237100 0.307434660 0.852392570 0.481997420 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) 0.47227354 0.21174699 0.49421533 0.56015022 0.45154666 0.40220084 0.32948081 0.35543139 0.67467988 0.36764114 0.58572544 0.53883165 0.33619503 0.21608926 0.58633343 0.60302849 0.29896580 0.44498516 0.29644696 0.51639317 0.66919394 0.50668415 0.59910187 0.45101836 0.34068874 0.10286751 0.68242741 0.21766392 0.20880971 0.49599636 0.65850197 0.23163949 0.32501178 0.70228209 0.30762557 0.55603664 0.14975969 0.53831097 0.65587062 0.35078801 0.57688137 0.79392992 0.32357662 0.87777269 0.41315639 0.47728068 0.67719627 0.32893578 0.61020944 0.66402121 0.53623710 0.30743466 0.85239257 0.48199742 position of ions in cartesian coordinates (Angst): 4.72273540 2.11746990 4.94215330 5.60150220 4.51546660 4.02200840 3.29480810 3.55431390 6.74679880 3.67641140 5.85725440 5.38831650 3.36195030 2.16089260 5.86333430 6.03028490 2.98965800 4.44985160 2.96446960 5.16393170 6.69193940 5.06684150 5.99101870 4.51018360 3.40688740 1.02867510 6.82427410 2.17663920 2.08809710 4.95996360 6.58501970 2.31639490 3.25011780 7.02282090 3.07625570 5.56036640 1.49759690 5.38310970 6.55870620 3.50788010 5.76881370 7.93929920 3.23576620 8.77772690 4.13156390 4.77280680 6.77196270 3.28935780 6.10209440 6.64021210 5.36237100 3.07434660 8.52392570 4.81997420 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3744851E+03 (-0.1427957E+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 = 1076.65542037 -Hartree energ DENC = -2868.37987593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07236658 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01608977 eigenvalues EBANDS = -266.60370845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.48511033 eV energy without entropy = 374.46902055 energy(sigma->0) = 374.47974707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3719639E+03 (-0.3596016E+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 = 1076.65542037 -Hartree energ DENC = -2868.37987593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07236658 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00527521 eigenvalues EBANDS = -638.55677667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.52122755 eV energy without entropy = 2.51595234 energy(sigma->0) = 2.51946914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9919716E+02 (-0.9886082E+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 = 1076.65542037 -Hartree energ DENC = -2868.37987593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07236658 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01444048 eigenvalues EBANDS = -737.76310010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.67593061 eV energy without entropy = -96.69037109 energy(sigma->0) = -96.68074411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4540199E+01 (-0.4531024E+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 = 1076.65542037 -Hartree energ DENC = -2868.37987593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07236658 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01864829 eigenvalues EBANDS = -742.30750689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21612959 eV energy without entropy = -101.23477789 energy(sigma->0) = -101.22234569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9037148E-01 (-0.9033146E-01) number of electron 49.9999992 magnetization augmentation part 2.6974145 magnetization Broyden mixing: rms(total) = 0.22656E+01 rms(broyden)= 0.22647E+01 rms(prec ) = 0.27690E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -2868.37987593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.07236658 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01833728 eigenvalues EBANDS = -742.39756736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30650108 eV energy without entropy = -101.32483835 energy(sigma->0) = -101.31261350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8643244E+01 (-0.3084683E+01) number of electron 49.9999992 magnetization augmentation part 2.1287981 magnetization Broyden mixing: rms(total) = 0.11883E+01 rms(broyden)= 0.11879E+01 rms(prec ) = 0.13207E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1885 1.1885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -2970.22682114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89652140 PAW double counting = 3151.44757282 -3089.83393725 entropy T*S EENTRO = 0.01706430 eigenvalues EBANDS = -637.25422829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66325659 eV energy without entropy = -92.68032090 energy(sigma->0) = -92.66894469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8648759E+00 (-0.1711558E+00) number of electron 49.9999992 magnetization augmentation part 2.0430779 magnetization Broyden mixing: rms(total) = 0.47959E+00 rms(broyden)= 0.47952E+00 rms(prec ) = 0.58371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.1135 1.4403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -2996.54716289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06776644 PAW double counting = 4859.72188566 -4798.23085821 entropy T*S EENTRO = 0.01525843 eigenvalues EBANDS = -612.11584170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79838070 eV energy without entropy = -91.81363913 energy(sigma->0) = -91.80346685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3771624E+00 (-0.5467587E-01) number of electron 49.9999992 magnetization augmentation part 2.0621449 magnetization Broyden mixing: rms(total) = 0.16244E+00 rms(broyden)= 0.16243E+00 rms(prec ) = 0.22189E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 2.1933 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3012.22717560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37106161 PAW double counting = 5628.29020729 -5566.80945058 entropy T*S EENTRO = 0.01414990 eigenvalues EBANDS = -597.35058254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42121835 eV energy without entropy = -91.43536825 energy(sigma->0) = -91.42593498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8231304E-01 (-0.1299708E-01) number of electron 49.9999992 magnetization augmentation part 2.0642332 magnetization Broyden mixing: rms(total) = 0.42342E-01 rms(broyden)= 0.42320E-01 rms(prec ) = 0.85925E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5866 2.4519 1.0964 1.0964 1.7019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3028.02542722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37251803 PAW double counting = 5926.81825957 -5865.39027507 entropy T*S EENTRO = 0.01413735 eigenvalues EBANDS = -582.41868954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33890531 eV energy without entropy = -91.35304266 energy(sigma->0) = -91.34361776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8986821E-02 (-0.4624839E-02) number of electron 49.9999992 magnetization augmentation part 2.0535244 magnetization Broyden mixing: rms(total) = 0.30486E-01 rms(broyden)= 0.30474E-01 rms(prec ) = 0.53477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6569 2.5010 2.5010 0.9543 1.1641 1.1641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3038.12819760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76769570 PAW double counting = 5940.09555912 -5878.68248617 entropy T*S EENTRO = 0.01445017 eigenvalues EBANDS = -572.68751128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32991849 eV energy without entropy = -91.34436866 energy(sigma->0) = -91.33473521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4716324E-02 (-0.1397050E-02) number of electron 49.9999992 magnetization augmentation part 2.0613337 magnetization Broyden mixing: rms(total) = 0.15448E-01 rms(broyden)= 0.15440E-01 rms(prec ) = 0.30478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6727 2.8188 1.9824 1.9824 0.9467 1.1530 1.1530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3039.24748769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66149405 PAW double counting = 5853.83528691 -5792.37306679 entropy T*S EENTRO = 0.01438893 eigenvalues EBANDS = -571.51582178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33463481 eV energy without entropy = -91.34902374 energy(sigma->0) = -91.33943112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2870597E-02 (-0.3047916E-03) number of electron 49.9999992 magnetization augmentation part 2.0615520 magnetization Broyden mixing: rms(total) = 0.11757E-01 rms(broyden)= 0.11756E-01 rms(prec ) = 0.19757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7907 3.6519 2.5461 2.0482 1.1520 1.1520 0.9647 1.0198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3042.31070120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76600281 PAW double counting = 5874.96774307 -5813.50358710 entropy T*S EENTRO = 0.01434692 eigenvalues EBANDS = -568.56188147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33750541 eV energy without entropy = -91.35185233 energy(sigma->0) = -91.34228772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.3842651E-02 (-0.1927608E-03) number of electron 49.9999992 magnetization augmentation part 2.0583140 magnetization Broyden mixing: rms(total) = 0.45123E-02 rms(broyden)= 0.45073E-02 rms(prec ) = 0.88299E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8580 4.3668 2.5213 2.2159 1.4527 0.9582 1.0419 1.1534 1.1534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3044.01629340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78855662 PAW double counting = 5878.68496212 -5817.22354189 entropy T*S EENTRO = 0.01439145 eigenvalues EBANDS = -566.87999452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34134806 eV energy without entropy = -91.35573951 energy(sigma->0) = -91.34614521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3332909E-02 (-0.5621067E-04) number of electron 49.9999992 magnetization augmentation part 2.0586310 magnetization Broyden mixing: rms(total) = 0.29889E-02 rms(broyden)= 0.29872E-02 rms(prec ) = 0.51490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9396 5.5515 2.6559 2.4146 1.6274 0.9145 1.0684 1.0684 1.0777 1.0777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3044.50654438 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78890576 PAW double counting = 5882.39371096 -5820.93177497 entropy T*S EENTRO = 0.01442263 eigenvalues EBANDS = -566.39397253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34468097 eV energy without entropy = -91.35910360 energy(sigma->0) = -91.34948851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1514476E-02 (-0.1513141E-04) number of electron 49.9999992 magnetization augmentation part 2.0580202 magnetization Broyden mixing: rms(total) = 0.33576E-02 rms(broyden)= 0.33572E-02 rms(prec ) = 0.46542E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9421 6.0136 2.7221 2.1553 1.8885 1.2411 1.2411 0.9382 0.9382 1.1416 1.1416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3044.75003379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79533981 PAW double counting = 5884.78251740 -5823.32297795 entropy T*S EENTRO = 0.01440779 eigenvalues EBANDS = -566.15602027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34619545 eV energy without entropy = -91.36060323 energy(sigma->0) = -91.35099804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1135815E-02 (-0.2807761E-04) number of electron 49.9999992 magnetization augmentation part 2.0590592 magnetization Broyden mixing: rms(total) = 0.17018E-02 rms(broyden)= 0.16994E-02 rms(prec ) = 0.25248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9963 6.8510 3.1692 2.5185 1.9904 1.1101 0.9558 0.9749 1.1470 1.1470 1.0479 1.0479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3044.56784436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78037246 PAW double counting = 5876.91858844 -5815.45610278 entropy T*S EENTRO = 0.01437428 eigenvalues EBANDS = -566.32729087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34733126 eV energy without entropy = -91.36170554 energy(sigma->0) = -91.35212269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3632388E-03 (-0.4116740E-05) number of electron 49.9999992 magnetization augmentation part 2.0590659 magnetization Broyden mixing: rms(total) = 0.13143E-02 rms(broyden)= 0.13141E-02 rms(prec ) = 0.17340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9534 6.9819 3.2517 2.5352 2.0608 1.1258 1.1258 1.3789 1.1475 1.1475 0.9404 0.9404 0.8052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3044.59235189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78107896 PAW double counting = 5878.39614964 -5816.93434242 entropy T*S EENTRO = 0.01439148 eigenvalues EBANDS = -566.30319183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34769450 eV energy without entropy = -91.36208598 energy(sigma->0) = -91.35249166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2277366E-03 (-0.5032747E-05) number of electron 49.9999992 magnetization augmentation part 2.0590725 magnetization Broyden mixing: rms(total) = 0.11507E-02 rms(broyden)= 0.11500E-02 rms(prec ) = 0.14683E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0234 7.2963 4.0447 2.4736 2.4736 1.8489 1.1329 1.1329 1.0517 1.0517 0.9320 0.9320 0.9666 0.9666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3044.55567274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77933888 PAW double counting = 5878.11437518 -5816.65227400 entropy T*S EENTRO = 0.01440101 eigenvalues EBANDS = -566.33866213 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34792224 eV energy without entropy = -91.36232324 energy(sigma->0) = -91.35272257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.1275557E-03 (-0.1358876E-05) number of electron 49.9999992 magnetization augmentation part 2.0589031 magnetization Broyden mixing: rms(total) = 0.44982E-03 rms(broyden)= 0.44967E-03 rms(prec ) = 0.58499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0209 7.6319 4.3074 2.6809 2.4478 1.9158 1.0046 1.0046 1.1676 1.1676 1.0995 1.0995 0.9246 0.9202 0.9202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3044.55435012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77978944 PAW double counting = 5878.50714862 -5817.04532524 entropy T*S EENTRO = 0.01439393 eigenvalues EBANDS = -566.34027799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34804979 eV energy without entropy = -91.36244372 energy(sigma->0) = -91.35284777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3788348E-04 (-0.1108484E-05) number of electron 49.9999992 magnetization augmentation part 2.0587880 magnetization Broyden mixing: rms(total) = 0.20012E-03 rms(broyden)= 0.19948E-03 rms(prec ) = 0.28329E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0420 7.7553 4.6086 2.7252 2.4937 1.9189 1.9189 0.9882 0.9882 1.1597 1.1597 1.0883 1.0883 0.9173 0.9173 0.9021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3044.56493467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78059501 PAW double counting = 5878.95544832 -5817.49373171 entropy T*S EENTRO = 0.01439135 eigenvalues EBANDS = -566.33042754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34808767 eV energy without entropy = -91.36247902 energy(sigma->0) = -91.35288479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 422 total energy-change (2. order) :-0.2317909E-04 (-0.2938629E-06) number of electron 49.9999992 magnetization augmentation part 2.0587856 magnetization Broyden mixing: rms(total) = 0.15508E-03 rms(broyden)= 0.15503E-03 rms(prec ) = 0.19902E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0520 7.9386 4.9316 2.9692 2.6364 2.2017 1.9221 0.9980 0.9980 1.1743 1.1743 1.1008 1.1008 0.9390 0.9390 0.9041 0.9041 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3044.56284216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78047858 PAW double counting = 5879.06620030 -5817.60447728 entropy T*S EENTRO = 0.01439232 eigenvalues EBANDS = -566.33243418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34811085 eV energy without entropy = -91.36250317 energy(sigma->0) = -91.35290829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4670509E-05 (-0.9050253E-07) number of electron 49.9999992 magnetization augmentation part 2.0587856 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.65542037 -Hartree energ DENC = -3044.56177721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78043324 PAW double counting = 5879.03491663 -5817.57317557 entropy T*S EENTRO = 0.01439353 eigenvalues EBANDS = -566.33347770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34811552 eV energy without entropy = -91.36250905 energy(sigma->0) = -91.35291337 -------------------------------------------------------------------------------------------------------- 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 -79.6860 2 -79.7211 3 -79.7201 4 -79.7206 5 -93.1585 6 -93.1392 7 -93.1397 8 -93.1532 9 -39.6891 10 -39.6682 11 -39.6946 12 -39.6407 13 -39.6809 14 -39.6677 15 -40.3834 16 -39.7203 17 -39.6742 18 -40.3932 E-fermi : -5.7243 XC(G=0): -2.5961 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3133 2.00000 2 -23.7924 2.00000 3 -23.7827 2.00000 4 -23.2406 2.00000 5 -14.2671 2.00000 6 -13.0448 2.00000 7 -13.0275 2.00000 8 -11.0419 2.00000 9 -10.2954 2.00000 10 -9.6734 2.00000 11 -9.4177 2.00000 12 -9.1921 2.00000 13 -9.1356 2.00000 14 -8.9732 2.00000 15 -8.7879 2.00000 16 -8.4850 2.00000 17 -8.1213 2.00000 18 -7.7030 2.00000 19 -7.5989 2.00000 20 -7.1484 2.00000 21 -6.9699 2.00000 22 -6.8401 2.00000 23 -6.2389 2.00166 24 -6.1744 2.00656 25 -5.8868 1.98645 26 0.1860 0.00000 27 0.4039 0.00000 28 0.4948 0.00000 29 0.6015 0.00000 30 0.7630 0.00000 31 1.2957 0.00000 32 1.4131 0.00000 33 1.4976 0.00000 34 1.5326 0.00000 35 1.7731 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3138 2.00000 2 -23.7928 2.00000 3 -23.7832 2.00000 4 -23.2412 2.00000 5 -14.2673 2.00000 6 -13.0451 2.00000 7 -13.0280 2.00000 8 -11.0424 2.00000 9 -10.2937 2.00000 10 -9.6754 2.00000 11 -9.4174 2.00000 12 -9.1933 2.00000 13 -9.1365 2.00000 14 -8.9737 2.00000 15 -8.7879 2.00000 16 -8.4856 2.00000 17 -8.1218 2.00000 18 -7.7037 2.00000 19 -7.6000 2.00000 20 -7.1498 2.00000 21 -6.9709 2.00000 22 -6.8412 2.00000 23 -6.2360 2.00178 24 -6.1738 2.00663 25 -5.8944 2.00369 26 0.3178 0.00000 27 0.3405 0.00000 28 0.6059 0.00000 29 0.6714 0.00000 30 0.7290 0.00000 31 0.9300 0.00000 32 1.4329 0.00000 33 1.4555 0.00000 34 1.6707 0.00000 35 1.7256 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3137 2.00000 2 -23.7929 2.00000 3 -23.7832 2.00000 4 -23.2411 2.00000 5 -14.2667 2.00000 6 -13.0462 2.00000 7 -13.0287 2.00000 8 -11.0408 2.00000 9 -10.2726 2.00000 10 -9.6491 2.00000 11 -9.4956 2.00000 12 -9.2730 2.00000 13 -9.1355 2.00000 14 -8.9080 2.00000 15 -8.7105 2.00000 16 -8.4856 2.00000 17 -8.1497 2.00000 18 -7.7011 2.00000 19 -7.5995 2.00000 20 -7.1501 2.00000 21 -6.9703 2.00000 22 -6.8546 2.00000 23 -6.2387 2.00167 24 -6.1774 2.00618 25 -5.8833 1.97746 26 0.2668 0.00000 27 0.4806 0.00000 28 0.5158 0.00000 29 0.6601 0.00000 30 0.9374 0.00000 31 1.1111 0.00000 32 1.2690 0.00000 33 1.3437 0.00000 34 1.5733 0.00000 35 1.6856 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3138 2.00000 2 -23.7929 2.00000 3 -23.7832 2.00000 4 -23.2411 2.00000 5 -14.2673 2.00000 6 -13.0451 2.00000 7 -13.0278 2.00000 8 -11.0424 2.00000 9 -10.2954 2.00000 10 -9.6738 2.00000 11 -9.4180 2.00000 12 -9.1926 2.00000 13 -9.1365 2.00000 14 -8.9739 2.00000 15 -8.7882 2.00000 16 -8.4847 2.00000 17 -8.1224 2.00000 18 -7.7036 2.00000 19 -7.5998 2.00000 20 -7.1498 2.00000 21 -6.9694 2.00000 22 -6.8410 2.00000 23 -6.2394 2.00164 24 -6.1760 2.00635 25 -5.8888 1.99109 26 0.3152 0.00000 27 0.4297 0.00000 28 0.4842 0.00000 29 0.6586 0.00000 30 0.7508 0.00000 31 0.8588 0.00000 32 1.2985 0.00000 33 1.6486 0.00000 34 1.6654 0.00000 35 1.7451 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3136 2.00000 2 -23.7929 2.00000 3 -23.7832 2.00000 4 -23.2411 2.00000 5 -14.2666 2.00000 6 -13.0462 2.00000 7 -13.0288 2.00000 8 -11.0408 2.00000 9 -10.2707 2.00000 10 -9.6507 2.00000 11 -9.4950 2.00000 12 -9.2731 2.00000 13 -9.1361 2.00000 14 -8.9080 2.00000 15 -8.7101 2.00000 16 -8.4857 2.00000 17 -8.1497 2.00000 18 -7.7012 2.00000 19 -7.5995 2.00000 20 -7.1502 2.00000 21 -6.9705 2.00000 22 -6.8547 2.00000 23 -6.2357 2.00179 24 -6.1757 2.00640 25 -5.8901 1.99435 26 0.3402 0.00000 27 0.5374 0.00000 28 0.5990 0.00000 29 0.6677 0.00000 30 0.9159 0.00000 31 1.0520 0.00000 32 1.2221 0.00000 33 1.3633 0.00000 34 1.4738 0.00000 35 1.5047 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3137 2.00000 2 -23.7928 2.00000 3 -23.7832 2.00000 4 -23.2411 2.00000 5 -14.2666 2.00000 6 -13.0462 2.00000 7 -13.0286 2.00000 8 -11.0409 2.00000 9 -10.2724 2.00000 10 -9.6491 2.00000 11 -9.4955 2.00000 12 -9.2729 2.00000 13 -9.1361 2.00000 14 -8.9082 2.00000 15 -8.7104 2.00000 16 -8.4847 2.00000 17 -8.1503 2.00000 18 -7.7013 2.00000 19 -7.5994 2.00000 20 -7.1502 2.00000 21 -6.9691 2.00000 22 -6.8543 2.00000 23 -6.2386 2.00167 24 -6.1781 2.00610 25 -5.8844 1.98031 26 0.3808 0.00000 27 0.4301 0.00000 28 0.5700 0.00000 29 0.7032 0.00000 30 0.9107 0.00000 31 1.0281 0.00000 32 1.2102 0.00000 33 1.3379 0.00000 34 1.5022 0.00000 35 1.7028 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3137 2.00000 2 -23.7929 2.00000 3 -23.7831 2.00000 4 -23.2412 2.00000 5 -14.2673 2.00000 6 -13.0451 2.00000 7 -13.0280 2.00000 8 -11.0425 2.00000 9 -10.2935 2.00000 10 -9.6752 2.00000 11 -9.4174 2.00000 12 -9.1932 2.00000 13 -9.1370 2.00000 14 -8.9739 2.00000 15 -8.7878 2.00000 16 -8.4846 2.00000 17 -8.1223 2.00000 18 -7.7038 2.00000 19 -7.6000 2.00000 20 -7.1501 2.00000 21 -6.9698 2.00000 22 -6.8409 2.00000 23 -6.2357 2.00179 24 -6.1746 2.00654 25 -5.8956 2.00634 26 0.3221 0.00000 27 0.3875 0.00000 28 0.5528 0.00000 29 0.6930 0.00000 30 0.8598 0.00000 31 1.0374 0.00000 32 1.2011 0.00000 33 1.4297 0.00000 34 1.5795 0.00000 35 1.7909 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3133 2.00000 2 -23.7925 2.00000 3 -23.7828 2.00000 4 -23.2408 2.00000 5 -14.2665 2.00000 6 -13.0460 2.00000 7 -13.0286 2.00000 8 -11.0403 2.00000 9 -10.2703 2.00000 10 -9.6504 2.00000 11 -9.4945 2.00000 12 -9.2727 2.00000 13 -9.1364 2.00000 14 -8.9077 2.00000 15 -8.7098 2.00000 16 -8.4844 2.00000 17 -8.1500 2.00000 18 -7.7006 2.00000 19 -7.5990 2.00000 20 -7.1499 2.00000 21 -6.9691 2.00000 22 -6.8536 2.00000 23 -6.2348 2.00182 24 -6.1762 2.00633 25 -5.8906 1.99539 26 0.3817 0.00000 27 0.5255 0.00000 28 0.5609 0.00000 29 0.6809 0.00000 30 0.9980 0.00000 31 1.1574 0.00000 32 1.2095 0.00000 33 1.3496 0.00000 34 1.5188 0.00000 35 1.6183 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.679 -16.761 -0.043 -0.021 0.003 0.054 0.026 -0.004 -16.761 20.566 0.055 0.027 -0.004 -0.069 -0.034 0.005 -0.043 0.055 -10.249 0.012 -0.036 12.661 -0.017 0.048 -0.021 0.027 0.012 -10.255 0.065 -0.017 12.668 -0.087 0.003 -0.004 -0.036 0.065 -10.341 0.048 -0.087 12.784 0.054 -0.069 12.661 -0.017 0.048 -15.559 0.022 -0.065 0.026 -0.034 -0.017 12.668 -0.087 0.022 -15.569 0.117 -0.004 0.005 0.048 -0.087 12.784 -0.065 0.117 -15.725 total augmentation occupancy for first ion, spin component: 1 3.008 0.571 0.150 0.072 -0.011 0.061 0.029 -0.005 0.571 0.139 0.141 0.068 -0.010 0.028 0.013 -0.002 0.150 0.141 2.263 -0.027 0.071 0.279 -0.018 0.050 0.072 0.068 -0.027 2.298 -0.125 -0.018 0.292 -0.088 -0.011 -0.010 0.071 -0.125 2.451 0.050 -0.088 0.407 0.061 0.028 0.279 -0.018 0.050 0.039 -0.005 0.014 0.029 0.013 -0.018 0.292 -0.088 -0.005 0.043 -0.025 -0.005 -0.002 0.050 -0.088 0.407 0.014 -0.025 0.076 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 76.04689 1261.11606 -260.50964 -80.51564 -61.27256 -724.54991 Hartree 786.38502 1707.98501 550.18640 -58.74091 -40.56841 -469.26621 E(xc) -204.58340 -203.99023 -204.66977 -0.05450 -0.08752 -0.63287 Local -1443.27848 -3529.10344 -874.74917 138.08339 98.19132 1169.27324 n-local 15.16681 14.44010 14.99155 -0.02727 0.17928 0.70575 augment 7.61620 6.95473 7.88066 0.05454 0.06186 0.78877 Kinetic 751.87545 732.38876 756.23273 1.03477 3.12447 23.58780 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.2384436 -2.6759554 -3.1041904 -0.1656174 -0.3715605 -0.0934302 in kB -5.1885610 -4.2873550 -4.9734636 -0.2653484 -0.5953058 -0.1496918 external PRESSURE = -4.8164598 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 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.354E+02 0.189E+03 0.591E+02 0.367E+02 -.207E+03 -.677E+02 -.117E+01 0.177E+02 0.861E+01 0.719E-04 0.203E-04 0.130E-03 -.118E+03 -.408E+02 0.166E+03 0.120E+03 0.419E+02 -.184E+03 -.207E+01 -.106E+01 0.183E+02 0.172E-03 0.168E-03 -.388E-03 0.703E+02 0.539E+02 -.189E+03 -.651E+02 -.587E+02 0.207E+03 -.522E+01 0.462E+01 -.183E+02 -.252E-04 -.118E-03 0.598E-03 0.957E+02 -.157E+03 0.219E+02 -.109E+03 0.168E+03 -.308E+02 0.131E+02 -.110E+02 0.872E+01 0.137E-03 0.119E-03 0.507E-04 0.114E+03 0.139E+03 -.266E+02 -.116E+03 -.142E+03 0.266E+02 0.243E+01 0.241E+01 -.789E-02 -.605E-04 0.284E-03 0.334E-03 -.168E+03 0.772E+02 0.405E+02 0.171E+03 -.781E+02 -.405E+02 -.345E+01 0.837E+00 0.452E-03 -.264E-04 0.264E-03 -.943E-04 0.112E+03 -.876E+02 -.131E+03 -.114E+03 0.893E+02 0.133E+03 0.156E+01 -.171E+01 -.193E+01 0.107E-03 -.376E-03 0.151E-03 -.800E+02 -.151E+03 0.584E+02 0.819E+02 0.154E+03 -.590E+02 -.199E+01 -.308E+01 0.759E+00 0.896E-04 -.187E-03 -.107E-03 0.812E+01 0.399E+02 -.330E+02 -.803E+01 -.424E+02 0.351E+02 -.104E+00 0.244E+01 -.208E+01 -.280E-04 -.965E-05 0.301E-04 0.459E+02 0.167E+02 0.246E+02 -.484E+02 -.169E+02 -.265E+02 0.250E+01 0.163E+00 0.191E+01 -.173E-04 0.443E-05 0.327E-04 -.299E+02 0.253E+02 0.395E+02 0.312E+02 -.268E+02 -.421E+02 -.120E+01 0.146E+01 0.261E+01 0.167E-04 0.264E-05 -.390E-04 -.459E+02 0.690E+01 -.282E+02 0.480E+02 -.676E+01 0.305E+02 -.209E+01 -.186E+00 -.233E+01 0.229E-04 0.221E-04 0.233E-04 0.514E+02 -.142E+02 -.868E+01 -.545E+02 0.147E+02 0.840E+01 0.313E+01 -.474E+00 0.289E+00 -.181E-04 -.240E-04 0.505E-04 -.495E+01 -.248E+02 -.485E+02 0.609E+01 0.260E+02 0.511E+02 -.116E+01 -.129E+01 -.266E+01 0.524E-05 -.164E-05 0.405E-04 0.539E+01 -.125E+02 0.289E+02 -.433E+01 0.143E+02 -.336E+02 -.107E+01 -.169E+01 0.463E+01 0.297E-04 -.196E-05 0.420E-04 0.477E+00 -.319E+02 0.432E+02 -.115E+01 0.337E+02 -.459E+02 0.649E+00 -.171E+01 0.269E+01 0.267E-04 0.154E-04 -.256E-04 -.398E+02 -.320E+02 -.194E+02 0.421E+02 0.333E+02 0.212E+02 -.219E+01 -.138E+01 -.180E+01 -.105E-04 0.243E-06 -.719E-05 0.160E+02 -.427E+01 -.129E+02 -.171E+02 0.257E+01 0.175E+02 0.110E+01 0.173E+01 -.462E+01 0.425E-04 0.263E-04 -.103E-04 ----------------------------------------------------------------------------------------------- -.273E+01 -.787E+01 -.148E+02 0.117E-12 0.453E-13 -.284E-13 0.272E+01 0.784E+01 0.148E+02 0.536E-03 0.208E-03 0.812E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72274 2.11747 4.94215 0.054281 0.084222 0.000089 5.60150 4.51547 4.02201 -0.046218 0.047918 -0.012054 3.29481 3.55431 6.74680 -0.006436 -0.125821 -0.046467 3.67641 5.85725 5.38832 0.178774 0.040329 -0.205292 3.36195 2.16089 5.86333 -0.023274 0.063574 0.058617 6.03028 2.98966 4.44985 -0.028520 -0.084164 0.036436 2.96447 5.16393 6.69194 -0.071964 -0.002798 0.111270 5.06684 5.99102 4.51018 -0.075626 -0.055820 0.095664 3.40689 1.02868 6.82427 -0.006488 0.008252 -0.017159 2.17664 2.08810 4.95996 0.040236 -0.009339 0.025734 6.58502 2.31639 3.25012 0.007887 -0.001722 0.001457 7.02282 3.07626 5.56037 -0.013582 -0.045815 -0.001758 1.49760 5.38311 6.55871 0.029498 -0.018524 0.007629 3.50788 5.76881 7.93930 -0.017285 -0.024703 -0.009334 3.23577 8.77773 4.13156 -0.013417 0.053921 0.011610 4.77281 6.77196 3.28936 -0.022031 0.035155 -0.039716 6.10209 6.64021 5.36237 0.032720 0.000245 -0.004042 3.07435 8.52393 4.81997 -0.018554 0.035091 -0.012683 ----------------------------------------------------------------------------------- total drift: -0.015242 -0.025850 -0.015412 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3481155239 eV energy without entropy= -91.3625090494 energy(sigma->0) = -91.35291337 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.972 0.005 4.213 2 1.236 2.975 0.005 4.216 3 1.237 2.970 0.005 4.212 4 1.236 2.973 0.005 4.215 5 0.672 0.952 0.302 1.927 6 0.672 0.956 0.305 1.933 7 0.673 0.958 0.308 1.939 8 0.673 0.955 0.303 1.931 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 158.986 User time (sec): 158.130 System time (sec): 0.856 Elapsed time (sec): 159.171 Maximum memory used (kb): 883924. Average memory used (kb): N/A Minor page faults: 159340 Major page faults: 0 Voluntary context switches: 2508