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 23:27:50 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 0.216 0.488- 5 1.64 6 1.65 2 0.556 0.458 0.402- 6 1.64 8 1.64 3 0.331 0.355 0.674- 7 1.64 5 1.65 4 0.366 0.587 0.544- 7 1.64 8 1.65 5 0.334 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.298 0.516 0.675- 13 1.48 14 1.49 4 1.64 3 1.64 8 0.503 0.605 0.454- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.332 0.102 0.667- 5 1.48 10 0.217 0.225 0.486- 5 1.49 11 0.663 0.243 0.324- 6 1.48 12 0.697 0.318 0.558- 6 1.49 13 0.151 0.538 0.665- 7 1.48 14 0.355 0.574 0.799- 7 1.49 15 0.333 0.836 0.416- 18 0.75 16 0.474 0.683 0.332- 8 1.48 17 0.606 0.670 0.540- 8 1.49 18 0.319 0.818 0.487- 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) 0.471632830 0.216035700 0.487983950 0.556240630 0.458403370 0.401938810 0.331472010 0.355150110 0.674108870 0.366312120 0.586925940 0.544006060 0.334366470 0.221017710 0.577908910 0.601814050 0.306836720 0.443698950 0.297917150 0.515723390 0.674794880 0.503140630 0.604705570 0.453967460 0.331713640 0.102161330 0.666867350 0.217255610 0.224575700 0.485697430 0.662634920 0.243341820 0.324300820 0.696606460 0.318084200 0.557974320 0.151420230 0.537814130 0.665105970 0.355224850 0.573897110 0.798848840 0.333166780 0.836254530 0.415549090 0.474257810 0.683320300 0.332131010 0.605826730 0.670373190 0.539615690 0.319083210 0.817897140 0.486559580 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) 0.47163283 0.21603570 0.48798395 0.55624063 0.45840337 0.40193881 0.33147201 0.35515011 0.67410887 0.36631212 0.58692594 0.54400606 0.33436647 0.22101771 0.57790891 0.60181405 0.30683672 0.44369895 0.29791715 0.51572339 0.67479488 0.50314063 0.60470557 0.45396746 0.33171364 0.10216133 0.66686735 0.21725561 0.22457570 0.48569743 0.66263492 0.24334182 0.32430082 0.69660646 0.31808420 0.55797432 0.15142023 0.53781413 0.66510597 0.35522485 0.57389711 0.79884884 0.33316678 0.83625453 0.41554909 0.47425781 0.68332030 0.33213101 0.60582673 0.67037319 0.53961569 0.31908321 0.81789714 0.48655958 position of ions in cartesian coordinates (Angst): 4.71632830 2.16035700 4.87983950 5.56240630 4.58403370 4.01938810 3.31472010 3.55150110 6.74108870 3.66312120 5.86925940 5.44006060 3.34366470 2.21017710 5.77908910 6.01814050 3.06836720 4.43698950 2.97917150 5.15723390 6.74794880 5.03140630 6.04705570 4.53967460 3.31713640 1.02161330 6.66867350 2.17255610 2.24575700 4.85697430 6.62634920 2.43341820 3.24300820 6.96606460 3.18084200 5.57974320 1.51420230 5.37814130 6.65105970 3.55224850 5.73897110 7.98848840 3.33166780 8.36254530 4.15549090 4.74257810 6.83320300 3.32131010 6.05826730 6.70373190 5.39615690 3.19083210 8.17897140 4.86559580 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 4062 (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) : 0.3765553E+03 (-0.1428352E+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 = 1104.70427922 -Hartree energ DENC = -2894.88793624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25897283 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00647263 eigenvalues EBANDS = -266.25129192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.55531452 eV energy without entropy = 376.54884189 energy(sigma->0) = 376.55315698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3726971E+03 (-0.3590298E+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 = 1104.70427922 -Hartree energ DENC = -2894.88793624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25897283 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00498147 eigenvalues EBANDS = -638.94685283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.85826245 eV energy without entropy = 3.85328098 energy(sigma->0) = 3.85660196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1006467E+03 (-0.1003171E+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 = 1104.70427922 -Hartree energ DENC = -2894.88793624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25897283 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01534958 eigenvalues EBANDS = -739.60392694 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.78844356 eV energy without entropy = -96.80379314 energy(sigma->0) = -96.79356008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4343891E+01 (-0.4334068E+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 = 1104.70427922 -Hartree energ DENC = -2894.88793624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25897283 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02031907 eigenvalues EBANDS = -743.95278748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.13233460 eV energy without entropy = -101.15265367 energy(sigma->0) = -101.13910762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8479783E-01 (-0.8476086E-01) number of electron 49.9999874 magnetization augmentation part 2.6982107 magnetization Broyden mixing: rms(total) = 0.22750E+01 rms(broyden)= 0.22742E+01 rms(prec ) = 0.27772E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -2894.88793624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25897283 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01990160 eigenvalues EBANDS = -744.03716783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21713242 eV energy without entropy = -101.23703402 energy(sigma->0) = -101.22376629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8643653E+01 (-0.3082714E+01) number of electron 49.9999891 magnetization augmentation part 2.1308377 magnetization Broyden mixing: rms(total) = 0.11929E+01 rms(broyden)= 0.11926E+01 rms(prec ) = 0.13257E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 1.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -2996.89575153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.06365776 PAW double counting = 3164.37907870 -3102.77139967 entropy T*S EENTRO = 0.01854826 eigenvalues EBANDS = -638.70704315 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.57347921 eV energy without entropy = -92.59202747 energy(sigma->0) = -92.57966197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8751882E+00 (-0.1687940E+00) number of electron 49.9999892 magnetization augmentation part 2.0443357 magnetization Broyden mixing: rms(total) = 0.48132E+00 rms(broyden)= 0.48126E+00 rms(prec ) = 0.58604E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2786 1.1112 1.4460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3023.69096904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.24367641 PAW double counting = 4897.19285467 -4835.71413729 entropy T*S EENTRO = 0.01626488 eigenvalues EBANDS = -613.08541105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69829102 eV energy without entropy = -91.71455589 energy(sigma->0) = -91.70371264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3810874E+00 (-0.5583787E-01) number of electron 49.9999892 magnetization augmentation part 2.0636049 magnetization Broyden mixing: rms(total) = 0.16274E+00 rms(broyden)= 0.16273E+00 rms(prec ) = 0.22280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4707 2.1900 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3039.59493205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.54613220 PAW double counting = 5673.24850107 -5611.78165163 entropy T*S EENTRO = 0.01478420 eigenvalues EBANDS = -598.08946777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31720357 eV energy without entropy = -91.33198777 energy(sigma->0) = -91.32213164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8414827E-01 (-0.1294811E-01) number of electron 49.9999892 magnetization augmentation part 2.0657399 magnetization Broyden mixing: rms(total) = 0.42695E-01 rms(broyden)= 0.42672E-01 rms(prec ) = 0.86994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5978 2.4736 1.0961 1.0961 1.7252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3055.50048288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54288282 PAW double counting = 5977.28885756 -5915.87583247 entropy T*S EENTRO = 0.01473834 eigenvalues EBANDS = -583.04264909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23305530 eV energy without entropy = -91.24779365 energy(sigma->0) = -91.23796808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9612246E-02 (-0.4825943E-02) number of electron 49.9999892 magnetization augmentation part 2.0548112 magnetization Broyden mixing: rms(total) = 0.31161E-01 rms(broyden)= 0.31148E-01 rms(prec ) = 0.54140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6571 2.5102 2.5102 0.9481 1.1585 1.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3065.98064667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95234395 PAW double counting = 5992.09990195 -5930.70231613 entropy T*S EENTRO = 0.01509347 eigenvalues EBANDS = -572.94725004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22344306 eV energy without entropy = -91.23853653 energy(sigma->0) = -91.22847421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4995618E-02 (-0.1530124E-02) number of electron 49.9999892 magnetization augmentation part 2.0630313 magnetization Broyden mixing: rms(total) = 0.16844E-01 rms(broyden)= 0.16836E-01 rms(prec ) = 0.31298E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6840 2.8362 2.0204 2.0204 0.9374 1.1448 1.1448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3067.05347680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83497421 PAW double counting = 5896.87262209 -5835.42370839 entropy T*S EENTRO = 0.01502246 eigenvalues EBANDS = -571.81330265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22843868 eV energy without entropy = -91.24346113 energy(sigma->0) = -91.23344616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.2829155E-02 (-0.3313952E-03) number of electron 49.9999892 magnetization augmentation part 2.0637395 magnetization Broyden mixing: rms(total) = 0.13600E-01 rms(broyden)= 0.13599E-01 rms(prec ) = 0.21333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8066 3.7224 2.6091 1.9791 0.9652 1.0629 1.1536 1.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3070.05880831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93722731 PAW double counting = 5921.33128679 -5859.87970721 entropy T*S EENTRO = 0.01497967 eigenvalues EBANDS = -568.91567651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23126783 eV energy without entropy = -91.24624750 energy(sigma->0) = -91.23626106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.3960034E-02 (-0.2658801E-03) number of electron 49.9999892 magnetization augmentation part 2.0594519 magnetization Broyden mixing: rms(total) = 0.51963E-02 rms(broyden)= 0.51890E-02 rms(prec ) = 0.92780E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8471 4.4235 2.5395 2.1999 1.3563 0.9870 0.9870 1.1417 1.1417 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3071.85216257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96679119 PAW double counting = 5928.75748140 -5867.31127810 entropy T*S EENTRO = 0.01505335 eigenvalues EBANDS = -567.15054356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23522787 eV energy without entropy = -91.25028121 energy(sigma->0) = -91.24024565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2946859E-02 (-0.4953272E-04) number of electron 49.9999892 magnetization augmentation part 2.0594820 magnetization Broyden mixing: rms(total) = 0.39981E-02 rms(broyden)= 0.39972E-02 rms(prec ) = 0.61311E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9885 5.7965 2.7318 2.4420 1.6769 0.9171 1.0756 1.0756 1.0906 1.0906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3072.38895805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97335487 PAW double counting = 5933.97396240 -5872.52764246 entropy T*S EENTRO = 0.01507389 eigenvalues EBANDS = -566.62339578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23817472 eV energy without entropy = -91.25324862 energy(sigma->0) = -91.24319935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.2210494E-02 (-0.1900216E-04) number of electron 49.9999892 magnetization augmentation part 2.0594612 magnetization Broyden mixing: rms(total) = 0.31803E-02 rms(broyden)= 0.31802E-02 rms(prec ) = 0.43617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0283 6.4144 2.8114 2.3277 2.1425 1.1677 1.1677 0.9539 0.9740 1.1616 1.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3072.59690595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97418359 PAW double counting = 5933.24796541 -5871.80311110 entropy T*S EENTRO = 0.01506498 eigenvalues EBANDS = -566.41701256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24038522 eV energy without entropy = -91.25545020 energy(sigma->0) = -91.24540688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1140424E-02 (-0.3671652E-04) number of electron 49.9999892 magnetization augmentation part 2.0610010 magnetization Broyden mixing: rms(total) = 0.25354E-02 rms(broyden)= 0.25332E-02 rms(prec ) = 0.32500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0048 6.8095 3.1335 2.5271 2.0287 1.1292 1.1292 0.9265 0.9265 1.1370 1.1528 1.1528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3072.33788024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95560535 PAW double counting = 5923.72390403 -5862.27547743 entropy T*S EENTRO = 0.01503546 eigenvalues EBANDS = -566.66214323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24152564 eV energy without entropy = -91.25656110 energy(sigma->0) = -91.24653746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2123334E-03 (-0.3782466E-05) number of electron 49.9999892 magnetization augmentation part 2.0607267 magnetization Broyden mixing: rms(total) = 0.14979E-02 rms(broyden)= 0.14977E-02 rms(prec ) = 0.19158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0749 7.2227 3.6542 2.6321 2.1997 1.7430 1.2544 1.2544 1.1437 1.1437 0.9211 0.9211 0.8084 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3072.39624813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95888596 PAW double counting = 5926.39935121 -5864.95204750 entropy T*S EENTRO = 0.01505533 eigenvalues EBANDS = -566.60616526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24173798 eV energy without entropy = -91.25679330 energy(sigma->0) = -91.24675642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.2591730E-03 (-0.7196155E-05) number of electron 49.9999892 magnetization augmentation part 2.0602721 magnetization Broyden mixing: rms(total) = 0.97150E-03 rms(broyden)= 0.97068E-03 rms(prec ) = 0.12464E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0354 7.4092 4.1559 2.5886 2.4359 1.8314 1.1305 1.1305 1.0516 1.0516 0.9302 0.9302 0.9073 0.9073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3072.39581828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95963919 PAW double counting = 5927.69903648 -5866.25213764 entropy T*S EENTRO = 0.01506511 eigenvalues EBANDS = -566.60721242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24199715 eV energy without entropy = -91.25706226 energy(sigma->0) = -91.24701885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3316246E-04 (-0.7249224E-06) number of electron 49.9999892 magnetization augmentation part 2.0603164 magnetization Broyden mixing: rms(total) = 0.45709E-03 rms(broyden)= 0.45694E-03 rms(prec ) = 0.58121E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0162 7.5727 4.2118 2.6228 2.4605 1.8904 1.1202 1.1202 1.1444 1.1444 1.0503 1.0503 0.9335 0.9525 0.9525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3072.37394016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95859111 PAW double counting = 5927.34706040 -5865.90006023 entropy T*S EENTRO = 0.01505277 eigenvalues EBANDS = -566.62816463 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24203031 eV energy without entropy = -91.25708309 energy(sigma->0) = -91.24704790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.3832644E-04 (-0.2019299E-05) number of electron 49.9999892 magnetization augmentation part 2.0603271 magnetization Broyden mixing: rms(total) = 0.64816E-03 rms(broyden)= 0.64751E-03 rms(prec ) = 0.83178E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9865 7.7061 4.4526 2.6104 2.6104 1.6671 1.6671 0.9485 0.9485 1.1459 1.1459 1.1170 1.1170 0.9327 0.9327 0.7962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3072.37278900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95874805 PAW double counting = 5927.62014481 -5866.17319460 entropy T*S EENTRO = 0.01504622 eigenvalues EBANDS = -566.62945453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24206864 eV energy without entropy = -91.25711486 energy(sigma->0) = -91.24708404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1635904E-04 (-0.2568152E-06) number of electron 49.9999892 magnetization augmentation part 2.0603168 magnetization Broyden mixing: rms(total) = 0.42397E-03 rms(broyden)= 0.42394E-03 rms(prec ) = 0.53765E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9946 7.9287 4.7639 2.8226 2.5164 2.0200 2.0200 0.9189 0.9189 1.1596 1.1596 1.0977 1.0977 0.9418 0.9418 0.8030 0.8030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3072.37591650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95887674 PAW double counting = 5927.99888670 -5866.55202422 entropy T*S EENTRO = 0.01505157 eigenvalues EBANDS = -566.62638970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24208500 eV energy without entropy = -91.25713657 energy(sigma->0) = -91.24710219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.7659310E-05 (-0.2496148E-06) number of electron 49.9999892 magnetization augmentation part 2.0603168 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1104.70427922 -Hartree energ DENC = -3072.38002766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95914427 PAW double counting = 5928.24285992 -5866.79605515 entropy T*S EENTRO = 0.01505367 eigenvalues EBANDS = -566.62249813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24209266 eV energy without entropy = -91.25714633 energy(sigma->0) = -91.24711055 -------------------------------------------------------------------------------------------------------- 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 -79.6898 2 -79.7049 3 -79.7215 4 -79.7020 5 -93.1444 6 -93.1195 7 -93.1308 8 -93.1314 9 -39.6888 10 -39.6540 11 -39.7102 12 -39.6499 13 -39.7096 14 -39.7115 15 -40.3722 16 -39.7114 17 -39.6735 18 -40.3949 E-fermi : -5.7411 XC(G=0): -2.5791 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3369 2.00000 2 -23.8084 2.00000 3 -23.7911 2.00000 4 -23.2428 2.00000 5 -14.2656 2.00000 6 -13.0366 2.00000 7 -13.0263 2.00000 8 -11.0333 2.00000 9 -10.3565 2.00000 10 -9.7810 2.00000 11 -9.5477 2.00000 12 -9.2553 2.00000 13 -9.1622 2.00000 14 -8.9010 2.00000 15 -8.6881 2.00000 16 -8.4845 2.00000 17 -8.0694 2.00000 18 -7.6915 2.00000 19 -7.5993 2.00000 20 -7.1492 2.00000 21 -6.9565 2.00000 22 -6.7919 2.00000 23 -6.2376 2.00251 24 -6.1793 2.00822 25 -5.9044 1.98821 26 0.1905 0.00000 27 0.4205 0.00000 28 0.4675 0.00000 29 0.6185 0.00000 30 0.7926 0.00000 31 1.3069 0.00000 32 1.4001 0.00000 33 1.4879 0.00000 34 1.5456 0.00000 35 1.7670 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3373 2.00000 2 -23.8089 2.00000 3 -23.7916 2.00000 4 -23.2434 2.00000 5 -14.2658 2.00000 6 -13.0369 2.00000 7 -13.0267 2.00000 8 -11.0340 2.00000 9 -10.3552 2.00000 10 -9.7824 2.00000 11 -9.5480 2.00000 12 -9.2560 2.00000 13 -9.1633 2.00000 14 -8.9012 2.00000 15 -8.6882 2.00000 16 -8.4852 2.00000 17 -8.0698 2.00000 18 -7.6924 2.00000 19 -7.6003 2.00000 20 -7.1504 2.00000 21 -6.9575 2.00000 22 -6.7931 2.00000 23 -6.2339 2.00272 24 -6.1797 2.00816 25 -5.9112 2.00356 26 0.3279 0.00000 27 0.3693 0.00000 28 0.5808 0.00000 29 0.6659 0.00000 30 0.7591 0.00000 31 0.9528 0.00000 32 1.3752 0.00000 33 1.4199 0.00000 34 1.7038 0.00000 35 1.7358 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3373 2.00000 2 -23.8089 2.00000 3 -23.7916 2.00000 4 -23.2433 2.00000 5 -14.2650 2.00000 6 -13.0390 2.00000 7 -13.0271 2.00000 8 -11.0317 2.00000 9 -10.3319 2.00000 10 -9.7838 2.00000 11 -9.5897 2.00000 12 -9.2988 2.00000 13 -9.1591 2.00000 14 -8.8921 2.00000 15 -8.6062 2.00000 16 -8.4843 2.00000 17 -8.1030 2.00000 18 -7.6823 2.00000 19 -7.5994 2.00000 20 -7.1524 2.00000 21 -6.9515 2.00000 22 -6.8100 2.00000 23 -6.2407 2.00234 24 -6.1850 2.00739 25 -5.8985 1.97328 26 0.2631 0.00000 27 0.4616 0.00000 28 0.5339 0.00000 29 0.6769 0.00000 30 0.9363 0.00000 31 1.1541 0.00000 32 1.2655 0.00000 33 1.3439 0.00000 34 1.5745 0.00000 35 1.6853 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3373 2.00000 2 -23.8089 2.00000 3 -23.7917 2.00000 4 -23.2432 2.00000 5 -14.2658 2.00000 6 -13.0369 2.00000 7 -13.0266 2.00000 8 -11.0339 2.00000 9 -10.3566 2.00000 10 -9.7814 2.00000 11 -9.5481 2.00000 12 -9.2558 2.00000 13 -9.1630 2.00000 14 -8.9017 2.00000 15 -8.6885 2.00000 16 -8.4841 2.00000 17 -8.0704 2.00000 18 -7.6921 2.00000 19 -7.6002 2.00000 20 -7.1503 2.00000 21 -6.9559 2.00000 22 -6.7930 2.00000 23 -6.2380 2.00248 24 -6.1812 2.00794 25 -5.9062 1.99253 26 0.3063 0.00000 27 0.4359 0.00000 28 0.5148 0.00000 29 0.6376 0.00000 30 0.7540 0.00000 31 0.9023 0.00000 32 1.2921 0.00000 33 1.6121 0.00000 34 1.6705 0.00000 35 1.7676 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3373 2.00000 2 -23.8089 2.00000 3 -23.7917 2.00000 4 -23.2433 2.00000 5 -14.2649 2.00000 6 -13.0391 2.00000 7 -13.0271 2.00000 8 -11.0317 2.00000 9 -10.3302 2.00000 10 -9.7844 2.00000 11 -9.5899 2.00000 12 -9.2989 2.00000 13 -9.1597 2.00000 14 -8.8920 2.00000 15 -8.6058 2.00000 16 -8.4845 2.00000 17 -8.1030 2.00000 18 -7.6824 2.00000 19 -7.5995 2.00000 20 -7.1525 2.00000 21 -6.9520 2.00000 22 -6.8100 2.00000 23 -6.2370 2.00254 24 -6.1841 2.00752 25 -5.9046 1.98878 26 0.3518 0.00000 27 0.5358 0.00000 28 0.6005 0.00000 29 0.7096 0.00000 30 0.9029 0.00000 31 1.0133 0.00000 32 1.2635 0.00000 33 1.3426 0.00000 34 1.4518 0.00000 35 1.5377 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3372 2.00000 2 -23.8089 2.00000 3 -23.7917 2.00000 4 -23.2433 2.00000 5 -14.2649 2.00000 6 -13.0390 2.00000 7 -13.0270 2.00000 8 -11.0318 2.00000 9 -10.3316 2.00000 10 -9.7838 2.00000 11 -9.5896 2.00000 12 -9.2988 2.00000 13 -9.1596 2.00000 14 -8.8923 2.00000 15 -8.6064 2.00000 16 -8.4832 2.00000 17 -8.1036 2.00000 18 -7.6822 2.00000 19 -7.5994 2.00000 20 -7.1523 2.00000 21 -6.9503 2.00000 22 -6.8099 2.00000 23 -6.2404 2.00235 24 -6.1860 2.00726 25 -5.8996 1.97607 26 0.3687 0.00000 27 0.4305 0.00000 28 0.5723 0.00000 29 0.7286 0.00000 30 0.9190 0.00000 31 1.0224 0.00000 32 1.2334 0.00000 33 1.3391 0.00000 34 1.5108 0.00000 35 1.7035 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3373 2.00000 2 -23.8090 2.00000 3 -23.7915 2.00000 4 -23.2434 2.00000 5 -14.2658 2.00000 6 -13.0370 2.00000 7 -13.0266 2.00000 8 -11.0340 2.00000 9 -10.3550 2.00000 10 -9.7822 2.00000 11 -9.5481 2.00000 12 -9.2560 2.00000 13 -9.1639 2.00000 14 -8.9015 2.00000 15 -8.6881 2.00000 16 -8.4842 2.00000 17 -8.0703 2.00000 18 -7.6923 2.00000 19 -7.6005 2.00000 20 -7.1506 2.00000 21 -6.9565 2.00000 22 -6.7928 2.00000 23 -6.2337 2.00273 24 -6.1806 2.00804 25 -5.9122 2.00574 26 0.3206 0.00000 27 0.4255 0.00000 28 0.5732 0.00000 29 0.6739 0.00000 30 0.8676 0.00000 31 1.0336 0.00000 32 1.2241 0.00000 33 1.3815 0.00000 34 1.5649 0.00000 35 1.7485 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3368 2.00000 2 -23.8086 2.00000 3 -23.7913 2.00000 4 -23.2429 2.00000 5 -14.2648 2.00000 6 -13.0388 2.00000 7 -13.0269 2.00000 8 -11.0312 2.00000 9 -10.3297 2.00000 10 -9.7841 2.00000 11 -9.5895 2.00000 12 -9.2985 2.00000 13 -9.1600 2.00000 14 -8.8917 2.00000 15 -8.6055 2.00000 16 -8.4832 2.00000 17 -8.1032 2.00000 18 -7.6817 2.00000 19 -7.5991 2.00000 20 -7.1521 2.00000 21 -6.9505 2.00000 22 -6.8092 2.00000 23 -6.2362 2.00258 24 -6.1847 2.00744 25 -5.9050 1.98960 26 0.3936 0.00000 27 0.5174 0.00000 28 0.5756 0.00000 29 0.7087 0.00000 30 0.9891 0.00000 31 1.1683 0.00000 32 1.2044 0.00000 33 1.3353 0.00000 34 1.4983 0.00000 35 1.5948 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 -0.045 -0.022 0.004 0.056 0.028 -0.005 -16.761 20.566 0.057 0.029 -0.005 -0.072 -0.036 0.007 -0.045 0.057 -10.251 0.011 -0.037 12.664 -0.015 0.050 -0.022 0.029 0.011 -10.254 0.062 -0.015 12.667 -0.083 0.004 -0.005 -0.037 0.062 -10.344 0.050 -0.083 12.787 0.056 -0.072 12.664 -0.015 0.050 -15.563 0.020 -0.067 0.028 -0.036 -0.015 12.667 -0.083 0.020 -15.567 0.112 -0.005 0.007 0.050 -0.083 12.787 -0.067 0.112 -15.729 total augmentation occupancy for first ion, spin component: 1 3.007 0.571 0.156 0.077 -0.016 0.063 0.031 -0.006 0.571 0.140 0.146 0.072 -0.013 0.029 0.014 -0.003 0.156 0.146 2.268 -0.026 0.073 0.282 -0.016 0.051 0.077 0.072 -0.026 2.292 -0.120 -0.016 0.288 -0.085 -0.016 -0.013 0.073 -0.120 2.453 0.051 -0.085 0.408 0.063 0.029 0.282 -0.016 0.051 0.039 -0.005 0.014 0.031 0.014 -0.016 0.288 -0.085 -0.005 0.042 -0.024 -0.006 -0.003 0.051 -0.085 0.408 0.014 -0.024 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 66.15527 1264.54286 -225.99598 -78.01374 -47.29230 -722.32324 Hartree 781.40170 1713.08106 577.89907 -57.97872 -35.79016 -469.73696 E(xc) -204.77156 -204.15532 -204.83406 -0.08592 -0.05719 -0.61810 Local -1428.65973 -3538.58008 -935.98391 134.92413 81.04912 1168.37806 n-local 15.20289 14.69877 15.15598 0.08263 0.28867 0.44678 augment 7.62188 6.96705 7.81798 0.02854 -0.00332 0.78237 Kinetic 753.00125 734.55975 755.59361 0.40139 1.28010 22.99952 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.5152490 -1.3528560 -2.8142509 -0.6416860 -0.5250742 -0.0715765 in kB -4.0298749 -2.1675152 -4.5089289 -1.0280948 -0.8412619 -0.1146783 external PRESSURE = -3.5687730 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 ----------------------------------------------------------------------------------------------- -.363E+02 0.195E+03 0.661E+02 0.380E+02 -.213E+03 -.753E+02 -.158E+01 0.184E+02 0.919E+01 0.928E-04 0.292E-03 0.364E-03 -.117E+03 -.430E+02 0.169E+03 0.118E+03 0.443E+02 -.188E+03 -.134E+01 -.125E+01 0.189E+02 0.220E-03 0.195E-03 -.172E-03 0.662E+02 0.636E+02 -.192E+03 -.601E+02 -.695E+02 0.211E+03 -.605E+01 0.567E+01 -.183E+02 0.907E-04 -.177E-03 0.771E-03 0.973E+02 -.153E+03 0.134E+02 -.110E+03 0.164E+03 -.217E+02 0.132E+02 -.103E+02 0.814E+01 0.658E-03 -.150E-03 0.512E-03 0.118E+03 0.140E+03 -.175E+02 -.121E+03 -.142E+03 0.173E+02 0.254E+01 0.224E+01 0.293E+00 -.359E-03 0.592E-03 0.867E-03 -.171E+03 0.769E+02 0.393E+02 0.174E+03 -.773E+02 -.391E+02 -.338E+01 0.278E+00 -.124E+00 0.246E-03 0.570E-03 -.194E-03 0.111E+03 -.851E+02 -.139E+03 -.112E+03 0.866E+02 0.141E+03 0.152E+01 -.148E+01 -.193E+01 -.241E-04 -.106E-02 0.726E-03 -.803E+02 -.153E+03 0.567E+02 0.824E+02 0.156E+03 -.575E+02 -.203E+01 -.285E+01 0.844E+00 0.680E-03 -.228E-03 -.406E-03 0.107E+02 0.412E+02 -.299E+02 -.107E+02 -.438E+02 0.318E+02 0.546E-01 0.257E+01 -.193E+01 -.424E-04 -.339E-06 0.650E-04 0.462E+02 0.149E+02 0.264E+02 -.487E+02 -.149E+02 -.284E+02 0.247E+01 -.670E-01 0.195E+01 -.415E-04 0.141E-04 0.590E-04 -.315E+02 0.243E+02 0.392E+02 0.328E+02 -.257E+02 -.418E+02 -.132E+01 0.137E+01 0.261E+01 0.428E-04 0.581E-05 -.598E-04 -.459E+02 0.640E+01 -.294E+02 0.480E+02 -.624E+01 0.318E+02 -.201E+01 -.253E+00 -.242E+01 0.283E-04 0.418E-04 0.307E-04 0.517E+02 -.140E+02 -.105E+02 -.549E+02 0.145E+02 0.103E+02 0.316E+01 -.481E+00 0.218E+00 -.317E-04 -.655E-04 0.105E-03 -.601E+01 -.238E+02 -.490E+02 0.726E+01 0.251E+02 0.517E+02 -.124E+01 -.126E+01 -.267E+01 0.272E-05 -.426E-04 0.554E-04 0.739E+01 -.195E+02 0.307E+02 -.650E+01 0.209E+02 -.357E+02 -.939E+00 -.124E+01 0.488E+01 0.425E-04 0.564E-04 0.180E-04 -.867E-01 -.319E+02 0.436E+02 -.565E+00 0.336E+02 -.463E+02 0.622E+00 -.173E+01 0.269E+01 0.663E-04 0.327E-04 -.509E-04 -.401E+02 -.322E+02 -.198E+02 0.423E+02 0.336E+02 0.216E+02 -.216E+01 -.140E+01 -.181E+01 0.510E-05 -.569E-05 -.887E-05 0.171E+02 -.157E+02 -.133E+02 -.182E+02 0.145E+02 0.183E+02 0.100E+01 0.129E+01 -.487E+01 0.409E-04 0.104E-03 -.626E-05 ----------------------------------------------------------------------------------------------- -.247E+01 -.955E+01 -.156E+02 -.853E-13 0.551E-13 -.995E-13 0.248E+01 0.955E+01 0.156E+02 0.172E-02 0.170E-03 0.268E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71633 2.16036 4.87984 0.125099 0.063481 -0.016939 5.56241 4.58403 4.01939 -0.003393 0.106282 -0.069488 3.31472 3.55150 6.74109 0.005129 -0.229826 0.027201 3.66312 5.86926 5.44006 0.114014 0.040569 -0.183361 3.34366 2.21018 5.77909 -0.096570 0.027844 0.090614 6.01814 3.06837 4.43699 -0.023236 -0.127628 0.048730 2.97917 5.15723 6.74795 -0.013556 0.041712 -0.018589 5.03141 6.04706 4.53967 -0.004831 -0.057731 0.065548 3.31714 1.02161 6.66867 0.008577 -0.003475 -0.008493 2.17256 2.24576 4.85697 0.017548 -0.020074 0.002585 6.62635 2.43342 3.24301 0.011120 -0.040617 0.013133 6.96606 3.18084 5.57974 0.040438 -0.095051 0.030509 1.51420 5.37814 6.65106 -0.049826 -0.004120 0.014664 3.55225 5.73897 7.98849 0.002443 -0.021890 0.053268 3.33167 8.36255 4.15549 -0.044248 0.213362 -0.101595 4.74258 6.83320 3.32131 -0.031040 -0.009907 -0.029126 6.05827 6.70373 5.39616 0.059591 -0.013113 -0.018897 3.19083 8.17897 4.86560 -0.117259 0.130182 0.100238 ----------------------------------------------------------------------------------- total drift: 0.012352 0.005904 0.014209 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2420926554 eV energy without entropy= -91.2571463276 energy(sigma->0) = -91.24711055 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.971 0.005 4.213 2 1.236 2.978 0.005 4.219 3 1.237 2.971 0.005 4.213 4 1.236 2.977 0.005 4.218 5 0.673 0.955 0.303 1.931 6 0.673 0.960 0.307 1.940 7 0.674 0.963 0.310 1.947 8 0.674 0.958 0.306 1.937 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 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.160 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 157.816 User time (sec): 156.984 System time (sec): 0.832 Elapsed time (sec): 158.014 Maximum memory used (kb): 894044. Average memory used (kb): N/A Minor page faults: 147868 Major page faults: 0 Voluntary context switches: 2607