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 21:01:11 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 0.215 0.496- 5 1.63 6 1.65 2 0.562 0.450 0.399- 6 1.64 8 1.65 3 0.327 0.357 0.676- 7 1.64 5 1.67 4 0.366 0.588 0.541- 7 1.63 8 1.70 5 0.336 0.216 0.588- 9 1.48 10 1.49 1 1.63 3 1.67 6 0.604 0.299 0.444- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.295 0.517 0.669- 14 1.51 13 1.52 4 1.63 3 1.64 8 0.506 0.598 0.447- 17 1.48 16 1.49 2 1.65 4 1.70 9 0.343 0.105 0.686- 5 1.48 10 0.218 0.206 0.498- 5 1.49 11 0.658 0.226 0.326- 6 1.49 12 0.704 0.306 0.555- 6 1.49 13 0.144 0.532 0.663- 7 1.52 14 0.346 0.572 0.801- 7 1.51 15 0.322 0.887 0.411- 16 0.494 0.675 0.320- 8 1.49 17 0.608 0.665 0.532- 8 1.48 18 0.305 0.857 0.482- 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) 0.471521200 0.215268470 0.495867440 0.561940790 0.450469820 0.398743660 0.326905600 0.356979820 0.675898200 0.365761000 0.587819170 0.540736810 0.336282850 0.216119600 0.587614610 0.604052940 0.298583160 0.443994820 0.294989720 0.517289770 0.669024310 0.506299050 0.598266050 0.446541340 0.343122760 0.105481980 0.685635820 0.218025540 0.206369340 0.497843820 0.658392090 0.226211330 0.326073580 0.703650510 0.305752340 0.555207950 0.144283320 0.531642300 0.662850030 0.345920840 0.571922870 0.800539460 0.322268120 0.887435780 0.410522640 0.494171150 0.675062380 0.319768390 0.607871800 0.664701330 0.531830820 0.304626870 0.857142460 0.482364300 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) 0.47152120 0.21526847 0.49586744 0.56194079 0.45046982 0.39874366 0.32690560 0.35697982 0.67589820 0.36576100 0.58781917 0.54073681 0.33628285 0.21611960 0.58761461 0.60405294 0.29858316 0.44399482 0.29498972 0.51728977 0.66902431 0.50629905 0.59826605 0.44654134 0.34312276 0.10548198 0.68563582 0.21802554 0.20636934 0.49784382 0.65839209 0.22621133 0.32607358 0.70365051 0.30575234 0.55520795 0.14428332 0.53164230 0.66285003 0.34592084 0.57192287 0.80053946 0.32226812 0.88743578 0.41052264 0.49417115 0.67506238 0.31976839 0.60787180 0.66470133 0.53183082 0.30462687 0.85714246 0.48236430 position of ions in cartesian coordinates (Angst): 4.71521200 2.15268470 4.95867440 5.61940790 4.50469820 3.98743660 3.26905600 3.56979820 6.75898200 3.65761000 5.87819170 5.40736810 3.36282850 2.16119600 5.87614610 6.04052940 2.98583160 4.43994820 2.94989720 5.17289770 6.69024310 5.06299050 5.98266050 4.46541340 3.43122760 1.05481980 6.85635820 2.18025540 2.06369340 4.97843820 6.58392090 2.26211330 3.26073580 7.03650510 3.05752340 5.55207950 1.44283320 5.31642300 6.62850030 3.45920840 5.71922870 8.00539460 3.22268120 8.87435780 4.10522640 4.94171150 6.75062380 3.19768390 6.07871800 6.64701330 5.31830820 3.04626870 8.57142460 4.82364300 -------------------------------------------------------------------------------------------------------- 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 1339 Maximum index for augmentation-charges 4061 (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) : 0.3720922E+03 (-0.1426631E+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 = 1052.65813986 -Hartree energ DENC = -2847.40286922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90069128 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01882959 eigenvalues EBANDS = -265.80740178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.09220771 eV energy without entropy = 372.07337813 energy(sigma->0) = 372.08593118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3698050E+03 (-0.3573037E+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 = 1052.65813986 -Hartree energ DENC = -2847.40286922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90069128 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00467942 eigenvalues EBANDS = -635.59825889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.28720043 eV energy without entropy = 2.28252102 energy(sigma->0) = 2.28564063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9863350E+02 (-0.9830232E+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 = 1052.65813986 -Hartree energ DENC = -2847.40286922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90069128 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01376543 eigenvalues EBANDS = -734.24084827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.34630293 eV energy without entropy = -96.36006836 energy(sigma->0) = -96.35089141 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4559847E+01 (-0.4549008E+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 = 1052.65813986 -Hartree energ DENC = -2847.40286922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90069128 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01618878 eigenvalues EBANDS = -738.80311820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.90614952 eV energy without entropy = -100.92233830 energy(sigma->0) = -100.91154578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9120687E-01 (-0.9115707E-01) number of electron 49.9999951 magnetization augmentation part 2.6941185 magnetization Broyden mixing: rms(total) = 0.22442E+01 rms(broyden)= 0.22433E+01 rms(prec ) = 0.27472E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -2847.40286922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90069128 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01598139 eigenvalues EBANDS = -738.89411768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.99735639 eV energy without entropy = -101.01333778 energy(sigma->0) = -101.00268352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8558110E+01 (-0.3086820E+01) number of electron 49.9999955 magnetization augmentation part 2.1227103 magnetization Broyden mixing: rms(total) = 0.11682E+01 rms(broyden)= 0.11678E+01 rms(prec ) = 0.12987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1816 1.1816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -2948.50458549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.68204250 PAW double counting = 3128.21607453 -3066.58447166 entropy T*S EENTRO = 0.01712107 eigenvalues EBANDS = -634.55871845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.43924644 eV energy without entropy = -92.45636751 energy(sigma->0) = -92.44495346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8206865E+00 (-0.1656963E+00) number of electron 49.9999955 magnetization augmentation part 2.0378974 magnetization Broyden mixing: rms(total) = 0.47736E+00 rms(broyden)= 0.47729E+00 rms(prec ) = 0.58085E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.1218 1.4305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -2973.89927446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.78329866 PAW double counting = 4779.40426105 -4717.88268423 entropy T*S EENTRO = 0.01579449 eigenvalues EBANDS = -610.33324654 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.61855998 eV energy without entropy = -91.63435446 energy(sigma->0) = -91.62382481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3698161E+00 (-0.5531865E-01) number of electron 49.9999956 magnetization augmentation part 2.0582036 magnetization Broyden mixing: rms(total) = 0.16073E+00 rms(broyden)= 0.16072E+00 rms(prec ) = 0.21949E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4664 2.1817 1.1087 1.1087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -2989.17242594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.06711016 PAW double counting = 5530.23773537 -5468.72102497 entropy T*S EENTRO = 0.01453462 eigenvalues EBANDS = -595.96796413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24874384 eV energy without entropy = -91.26327846 energy(sigma->0) = -91.25358871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7967404E-01 (-0.1253230E-01) number of electron 49.9999957 magnetization augmentation part 2.0594254 magnetization Broyden mixing: rms(total) = 0.41728E-01 rms(broyden)= 0.41707E-01 rms(prec ) = 0.84546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5410 2.4117 1.0937 1.0937 1.5647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -3004.68124559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05411439 PAW double counting = 5816.93813195 -5755.47566742 entropy T*S EENTRO = 0.01431042 eigenvalues EBANDS = -581.31200461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16906980 eV energy without entropy = -91.18338022 energy(sigma->0) = -91.17383994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8654432E-02 (-0.3692752E-02) number of electron 49.9999957 magnetization augmentation part 2.0503325 magnetization Broyden mixing: rms(total) = 0.28450E-01 rms(broyden)= 0.28440E-01 rms(prec ) = 0.52860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6468 2.4791 2.4791 0.9577 1.1592 1.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -3013.58363353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41321592 PAW double counting = 5840.80563426 -5779.35636520 entropy T*S EENTRO = 0.01455284 eigenvalues EBANDS = -572.74711071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16041537 eV energy without entropy = -91.17496820 energy(sigma->0) = -91.16526631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4692440E-02 (-0.1172109E-02) number of electron 49.9999957 magnetization augmentation part 2.0574257 magnetization Broyden mixing: rms(total) = 0.15515E-01 rms(broyden)= 0.15506E-01 rms(prec ) = 0.30480E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5710 2.5855 2.3323 0.9580 1.2500 1.1501 1.1501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -3015.65802640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35193933 PAW double counting = 5760.94387688 -5699.45032609 entropy T*S EENTRO = 0.01470268 eigenvalues EBANDS = -570.66056525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16510781 eV energy without entropy = -91.17981048 energy(sigma->0) = -91.17000870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2002625E-02 (-0.1907111E-03) number of electron 49.9999957 magnetization augmentation part 2.0557776 magnetization Broyden mixing: rms(total) = 0.96257E-02 rms(broyden)= 0.96248E-02 rms(prec ) = 0.20337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7425 3.3965 2.5147 1.9597 1.1464 1.1464 0.9370 1.0971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -3017.98216848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44024720 PAW double counting = 5779.99936567 -5718.50868367 entropy T*S EENTRO = 0.01455888 eigenvalues EBANDS = -568.42372108 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16711043 eV energy without entropy = -91.18166931 energy(sigma->0) = -91.17196339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.4552548E-02 (-0.2927772E-03) number of electron 49.9999957 magnetization augmentation part 2.0536521 magnetization Broyden mixing: rms(total) = 0.66930E-02 rms(broyden)= 0.66875E-02 rms(prec ) = 0.11137E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6638 3.6108 2.4301 2.1333 0.9406 1.1190 1.1190 0.9788 0.9788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -3020.23488354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47425144 PAW double counting = 5780.92637833 -5719.43027768 entropy T*S EENTRO = 0.01435393 eigenvalues EBANDS = -566.21477653 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17166298 eV energy without entropy = -91.18601691 energy(sigma->0) = -91.17644762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1310333E-02 (-0.3910906E-04) number of electron 49.9999957 magnetization augmentation part 2.0545406 magnetization Broyden mixing: rms(total) = 0.38184E-02 rms(broyden)= 0.38178E-02 rms(prec ) = 0.74997E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7720 4.4718 2.5500 2.2958 0.9704 0.9704 1.1522 1.1522 1.1926 1.1926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -3020.40469983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47064586 PAW double counting = 5778.97057141 -5717.47314600 entropy T*S EENTRO = 0.01446180 eigenvalues EBANDS = -566.04409761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17297331 eV energy without entropy = -91.18743512 energy(sigma->0) = -91.17779391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.2921475E-02 (-0.8466795E-04) number of electron 49.9999957 magnetization augmentation part 2.0545145 magnetization Broyden mixing: rms(total) = 0.39818E-02 rms(broyden)= 0.39785E-02 rms(prec ) = 0.58216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8234 5.5247 2.6675 2.3131 1.5605 0.9704 0.9704 1.0951 1.0951 1.0186 1.0186 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -3020.81635177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47104971 PAW double counting = 5781.08693577 -5719.59158745 entropy T*S EENTRO = 0.01456586 eigenvalues EBANDS = -565.63379796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17589479 eV energy without entropy = -91.19046064 energy(sigma->0) = -91.18075007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.8041540E-03 (-0.1258000E-04) number of electron 49.9999957 magnetization augmentation part 2.0542643 magnetization Broyden mixing: rms(total) = 0.21194E-02 rms(broyden)= 0.21190E-02 rms(prec ) = 0.33616E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8687 6.1693 2.7952 2.4467 1.7346 0.9286 1.0609 1.0609 1.1142 1.1142 1.0653 1.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -3020.91289956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47086692 PAW double counting = 5780.81319471 -5719.31842949 entropy T*S EENTRO = 0.01449811 eigenvalues EBANDS = -565.53722069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17669894 eV energy without entropy = -91.19119705 energy(sigma->0) = -91.18153165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9020371E-03 (-0.1925116E-04) number of electron 49.9999957 magnetization augmentation part 2.0543759 magnetization Broyden mixing: rms(total) = 0.12122E-02 rms(broyden)= 0.12097E-02 rms(prec ) = 0.18810E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9654 7.0932 3.2499 2.4696 2.2128 1.0396 1.0396 1.1037 1.1037 1.2308 1.0647 1.0647 0.9121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -3020.91299018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46805008 PAW double counting = 5780.64365184 -5719.14860131 entropy T*S EENTRO = 0.01444510 eigenvalues EBANDS = -565.53544755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17760098 eV energy without entropy = -91.19204608 energy(sigma->0) = -91.18241601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.4350179E-03 (-0.4300499E-05) number of electron 49.9999957 magnetization augmentation part 2.0544504 magnetization Broyden mixing: rms(total) = 0.12532E-02 rms(broyden)= 0.12531E-02 rms(prec ) = 0.16137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9671 7.2228 3.6643 2.5092 2.3512 1.5540 1.0281 1.0281 1.0843 1.0843 1.1019 1.1019 0.9213 0.9213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -3020.84803575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46382984 PAW double counting = 5779.63730349 -5718.14187736 entropy T*S EENTRO = 0.01444965 eigenvalues EBANDS = -565.59699692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17803600 eV energy without entropy = -91.19248565 energy(sigma->0) = -91.18285255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1391680E-03 (-0.1281700E-05) number of electron 49.9999957 magnetization augmentation part 2.0544656 magnetization Broyden mixing: rms(total) = 0.66973E-03 rms(broyden)= 0.66960E-03 rms(prec ) = 0.86888E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0359 7.6134 4.3351 2.6496 2.4553 1.8578 1.0856 1.0856 0.9408 1.0273 1.0273 1.1389 1.1389 1.0734 1.0734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -3020.83658714 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46335536 PAW double counting = 5779.67619349 -5718.18054625 entropy T*S EENTRO = 0.01446388 eigenvalues EBANDS = -565.60834557 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17817516 eV energy without entropy = -91.19263905 energy(sigma->0) = -91.18299646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.6745622E-04 (-0.2203602E-05) number of electron 49.9999957 magnetization augmentation part 2.0543509 magnetization Broyden mixing: rms(total) = 0.39946E-03 rms(broyden)= 0.39859E-03 rms(prec ) = 0.51146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9944 7.6651 4.3925 2.6625 2.4840 1.7865 1.0944 1.0944 1.2032 1.2032 1.1394 1.1394 1.2807 0.9611 0.9611 0.8490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -3020.84173756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46426404 PAW double counting = 5780.26929545 -5718.77390106 entropy T*S EENTRO = 0.01448160 eigenvalues EBANDS = -565.60393615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17824262 eV energy without entropy = -91.19272422 energy(sigma->0) = -91.18306982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.1746447E-04 (-0.3373568E-06) number of electron 49.9999957 magnetization augmentation part 2.0543837 magnetization Broyden mixing: rms(total) = 0.16850E-03 rms(broyden)= 0.16840E-03 rms(prec ) = 0.21620E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0201 7.8139 4.7460 2.7224 2.7224 2.0828 1.6879 1.1061 1.1061 1.1837 1.1837 1.1129 1.1129 0.9864 0.9864 0.9247 0.8441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -3020.84174035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46418221 PAW double counting = 5780.18618235 -5718.69073392 entropy T*S EENTRO = 0.01447237 eigenvalues EBANDS = -565.60391381 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17826008 eV energy without entropy = -91.19273246 energy(sigma->0) = -91.18308421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.9002793E-05 (-0.1846107E-06) number of electron 49.9999957 magnetization augmentation part 2.0543837 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1052.65813986 -Hartree energ DENC = -3020.84399561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46429506 PAW double counting = 5780.16480494 -5718.66938069 entropy T*S EENTRO = 0.01447322 eigenvalues EBANDS = -565.60175706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17826909 eV energy without entropy = -91.19274231 energy(sigma->0) = -91.18309349 -------------------------------------------------------------------------------------------------------- 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 -79.6913 2 -79.8179 3 -79.5767 4 -79.8357 5 -93.1246 6 -93.1870 7 -93.0837 8 -93.3839 9 -39.7074 10 -39.6847 11 -39.7254 12 -39.6420 13 -39.4563 14 -39.4396 15 -40.1886 16 -39.8887 17 -39.6860 18 -40.1999 E-fermi : -5.6781 XC(G=0): -2.6109 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2998 2.00000 2 -23.8172 2.00000 3 -23.7510 2.00000 4 -23.2200 2.00000 5 -14.2749 2.00000 6 -13.0773 2.00000 7 -12.9980 2.00000 8 -11.0622 2.00000 9 -10.2870 2.00000 10 -9.6298 2.00000 11 -9.3764 2.00000 12 -9.1663 2.00000 13 -9.0762 2.00000 14 -8.9326 2.00000 15 -8.7396 2.00000 16 -8.4739 2.00000 17 -8.1404 2.00000 18 -7.7034 2.00000 19 -7.6045 2.00000 20 -7.1672 2.00000 21 -6.9464 2.00000 22 -6.8505 2.00000 23 -6.2338 2.00061 24 -6.1190 2.00783 25 -5.8392 1.98284 26 0.1822 0.00000 27 0.2670 0.00000 28 0.5022 0.00000 29 0.5415 0.00000 30 0.7337 0.00000 31 1.2556 0.00000 32 1.4149 0.00000 33 1.4729 0.00000 34 1.5114 0.00000 35 1.7510 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3003 2.00000 2 -23.8176 2.00000 3 -23.7515 2.00000 4 -23.2205 2.00000 5 -14.2751 2.00000 6 -13.0776 2.00000 7 -12.9984 2.00000 8 -11.0627 2.00000 9 -10.2854 2.00000 10 -9.6319 2.00000 11 -9.3763 2.00000 12 -9.1674 2.00000 13 -9.0769 2.00000 14 -8.9332 2.00000 15 -8.7393 2.00000 16 -8.4745 2.00000 17 -8.1407 2.00000 18 -7.7043 2.00000 19 -7.6056 2.00000 20 -7.1685 2.00000 21 -6.9473 2.00000 22 -6.8514 2.00000 23 -6.2334 2.00062 24 -6.1155 2.00835 25 -5.8474 2.00194 26 0.2202 0.00000 27 0.3246 0.00000 28 0.5236 0.00000 29 0.6682 0.00000 30 0.7517 0.00000 31 0.8829 0.00000 32 1.3850 0.00000 33 1.4442 0.00000 34 1.6097 0.00000 35 1.7467 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3002 2.00000 2 -23.8178 2.00000 3 -23.7514 2.00000 4 -23.2204 2.00000 5 -14.2746 2.00000 6 -13.0792 2.00000 7 -12.9984 2.00000 8 -11.0615 2.00000 9 -10.2681 2.00000 10 -9.6074 2.00000 11 -9.4342 2.00000 12 -9.2352 2.00000 13 -9.0875 2.00000 14 -8.9101 2.00000 15 -8.6333 2.00000 16 -8.4748 2.00000 17 -8.1635 2.00000 18 -7.7081 2.00000 19 -7.6052 2.00000 20 -7.1662 2.00000 21 -6.9448 2.00000 22 -6.8694 2.00000 23 -6.2354 2.00059 24 -6.1186 2.00788 25 -5.8371 1.97746 26 0.2603 0.00000 27 0.4211 0.00000 28 0.4899 0.00000 29 0.5127 0.00000 30 0.9380 0.00000 31 1.0820 0.00000 32 1.2669 0.00000 33 1.3009 0.00000 34 1.5401 0.00000 35 1.7017 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3003 2.00000 2 -23.8177 2.00000 3 -23.7515 2.00000 4 -23.2204 2.00000 5 -14.2751 2.00000 6 -13.0776 2.00000 7 -12.9982 2.00000 8 -11.0627 2.00000 9 -10.2871 2.00000 10 -9.6302 2.00000 11 -9.3768 2.00000 12 -9.1667 2.00000 13 -9.0775 2.00000 14 -8.9332 2.00000 15 -8.7398 2.00000 16 -8.4735 2.00000 17 -8.1414 2.00000 18 -7.7040 2.00000 19 -7.6053 2.00000 20 -7.1685 2.00000 21 -6.9457 2.00000 22 -6.8515 2.00000 23 -6.2348 2.00060 24 -6.1198 2.00771 25 -5.8414 1.98840 26 0.2269 0.00000 27 0.4313 0.00000 28 0.4693 0.00000 29 0.5401 0.00000 30 0.7640 0.00000 31 0.8054 0.00000 32 1.3174 0.00000 33 1.5946 0.00000 34 1.6658 0.00000 35 1.7124 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3002 2.00000 2 -23.8177 2.00000 3 -23.7515 2.00000 4 -23.2204 2.00000 5 -14.2745 2.00000 6 -13.0793 2.00000 7 -12.9985 2.00000 8 -11.0615 2.00000 9 -10.2662 2.00000 10 -9.6091 2.00000 11 -9.4337 2.00000 12 -9.2357 2.00000 13 -9.0879 2.00000 14 -8.9098 2.00000 15 -8.6329 2.00000 16 -8.4748 2.00000 17 -8.1635 2.00000 18 -7.7084 2.00000 19 -7.6052 2.00000 20 -7.1662 2.00000 21 -6.9448 2.00000 22 -6.8694 2.00000 23 -6.2347 2.00060 24 -6.1142 2.00855 25 -5.8446 1.99581 26 0.3011 0.00000 27 0.4818 0.00000 28 0.5249 0.00000 29 0.6153 0.00000 30 0.9270 0.00000 31 1.0206 0.00000 32 1.1756 0.00000 33 1.3409 0.00000 34 1.4314 0.00000 35 1.4902 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3003 2.00000 2 -23.8176 2.00000 3 -23.7515 2.00000 4 -23.2204 2.00000 5 -14.2745 2.00000 6 -13.0792 2.00000 7 -12.9983 2.00000 8 -11.0615 2.00000 9 -10.2679 2.00000 10 -9.6074 2.00000 11 -9.4341 2.00000 12 -9.2350 2.00000 13 -9.0884 2.00000 14 -8.9101 2.00000 15 -8.6332 2.00000 16 -8.4738 2.00000 17 -8.1642 2.00000 18 -7.7082 2.00000 19 -7.6051 2.00000 20 -7.1662 2.00000 21 -6.9432 2.00000 22 -6.8694 2.00000 23 -6.2358 2.00058 24 -6.1184 2.00791 25 -5.8384 1.98096 26 0.2902 0.00000 27 0.4316 0.00000 28 0.5693 0.00000 29 0.5887 0.00000 30 0.8623 0.00000 31 1.0143 0.00000 32 1.1928 0.00000 33 1.3831 0.00000 34 1.4310 0.00000 35 1.6291 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3002 2.00000 2 -23.8176 2.00000 3 -23.7514 2.00000 4 -23.2205 2.00000 5 -14.2751 2.00000 6 -13.0777 2.00000 7 -12.9983 2.00000 8 -11.0627 2.00000 9 -10.2851 2.00000 10 -9.6318 2.00000 11 -9.3764 2.00000 12 -9.1673 2.00000 13 -9.0779 2.00000 14 -8.9332 2.00000 15 -8.7393 2.00000 16 -8.4734 2.00000 17 -8.1413 2.00000 18 -7.7043 2.00000 19 -7.6056 2.00000 20 -7.1687 2.00000 21 -6.9460 2.00000 22 -6.8513 2.00000 23 -6.2335 2.00062 24 -6.1157 2.00832 25 -5.8488 2.00505 26 0.1989 0.00000 27 0.3990 0.00000 28 0.4883 0.00000 29 0.7188 0.00000 30 0.8378 0.00000 31 0.9864 0.00000 32 1.1723 0.00000 33 1.4196 0.00000 34 1.5402 0.00000 35 1.7367 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2998 2.00000 2 -23.8173 2.00000 3 -23.7511 2.00000 4 -23.2201 2.00000 5 -14.2744 2.00000 6 -13.0791 2.00000 7 -12.9982 2.00000 8 -11.0610 2.00000 9 -10.2658 2.00000 10 -9.6087 2.00000 11 -9.4331 2.00000 12 -9.2353 2.00000 13 -9.0885 2.00000 14 -8.9094 2.00000 15 -8.6325 2.00000 16 -8.4735 2.00000 17 -8.1639 2.00000 18 -7.7078 2.00000 19 -7.6047 2.00000 20 -7.1659 2.00000 21 -6.9432 2.00000 22 -6.8685 2.00000 23 -6.2344 2.00060 24 -6.1137 2.00863 25 -5.8454 1.99758 26 0.2796 0.00000 27 0.5227 0.00000 28 0.5432 0.00000 29 0.6060 0.00000 30 0.9804 0.00000 31 1.1441 0.00000 32 1.1977 0.00000 33 1.3269 0.00000 34 1.4899 0.00000 35 1.5598 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 13.681 -16.763 -0.039 -0.020 0.003 0.049 0.026 -0.004 -16.763 20.569 0.050 0.026 -0.004 -0.063 -0.033 0.005 -0.039 0.050 -10.246 0.014 -0.036 12.657 -0.018 0.049 -0.020 0.026 0.014 -10.256 0.067 -0.018 12.669 -0.089 0.003 -0.004 -0.036 0.067 -10.343 0.049 -0.089 12.786 0.049 -0.063 12.657 -0.018 0.049 -15.553 0.025 -0.065 0.026 -0.033 -0.018 12.669 -0.089 0.025 -15.570 0.120 -0.004 0.005 0.049 -0.089 12.786 -0.065 0.120 -15.727 total augmentation occupancy for first ion, spin component: 1 3.017 0.577 0.137 0.071 -0.015 0.056 0.029 -0.006 0.577 0.140 0.128 0.066 -0.010 0.025 0.013 -0.002 0.137 0.128 2.262 -0.029 0.071 0.277 -0.019 0.050 0.071 0.066 -0.029 2.306 -0.130 -0.019 0.295 -0.091 -0.015 -0.010 0.071 -0.130 2.461 0.050 -0.091 0.410 0.056 0.025 0.277 -0.019 0.050 0.038 -0.006 0.014 0.029 0.013 -0.019 0.295 -0.091 -0.006 0.044 -0.025 -0.006 -0.002 0.050 -0.091 0.410 0.014 -0.025 0.077 ------------------------ 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 66.86664 1233.25349 -247.46412 -79.24571 -72.99674 -733.30451 Hartree 781.93923 1681.82566 557.08057 -56.47202 -43.70533 -473.41543 E(xc) -204.17067 -203.62791 -204.29688 -0.05830 -0.09029 -0.64317 Local -1429.34310 -3474.72386 -895.21371 134.02641 112.09170 1182.28449 n-local 14.25245 14.32334 15.79334 0.21230 -0.29182 0.02631 augment 7.69547 7.00868 7.80983 0.07614 0.09701 0.85192 Kinetic 750.19234 731.73071 753.25273 1.05003 4.46123 25.74411 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.0345931 -2.6768208 -5.5051748 -0.4111424 -0.4342403 1.5437267 in kB -8.0663109 -4.2887416 -8.8202663 -0.6587231 -0.6957299 2.4733239 external PRESSURE = -7.0584396 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 ----------------------------------------------------------------------------------------------- -.352E+02 0.185E+03 0.565E+02 0.366E+02 -.201E+03 -.649E+02 -.112E+01 0.161E+02 0.822E+01 0.150E-03 -.810E-03 -.117E-03 -.115E+03 -.418E+02 0.165E+03 0.118E+03 0.434E+02 -.184E+03 -.293E+01 -.134E+01 0.189E+02 -.299E-05 0.807E-03 0.698E-04 0.709E+02 0.549E+02 -.186E+03 -.664E+02 -.605E+02 0.204E+03 -.429E+01 0.486E+01 -.187E+02 -.306E-03 0.650E-03 0.390E-03 0.878E+02 -.161E+03 0.249E+02 -.980E+02 0.173E+03 -.339E+02 0.112E+02 -.122E+02 0.777E+01 0.846E-03 -.404E-03 0.515E-03 0.113E+03 0.139E+03 -.289E+02 -.115E+03 -.142E+03 0.290E+02 0.209E+01 0.291E+01 0.319E+00 0.441E-04 0.104E-03 0.186E-03 -.167E+03 0.784E+02 0.401E+02 0.171E+03 -.796E+02 -.398E+02 -.340E+01 0.859E+00 -.104E+00 -.116E-03 0.123E-03 -.190E-04 0.112E+03 -.918E+02 -.127E+03 -.113E+03 0.919E+02 0.130E+03 0.110E+01 -.216E+00 -.183E+01 -.234E-03 -.684E-03 0.860E-03 -.643E+02 -.147E+03 0.586E+02 0.693E+02 0.150E+03 -.595E+02 -.530E+01 -.364E+01 0.150E+01 0.794E-03 -.145E-03 -.441E-03 0.718E+01 0.399E+02 -.337E+02 -.703E+01 -.424E+02 0.359E+02 -.157E+00 0.241E+01 -.216E+01 -.148E-04 -.241E-04 -.491E-05 0.457E+02 0.173E+02 0.243E+02 -.482E+02 -.175E+02 -.263E+02 0.252E+01 0.210E+00 0.192E+01 0.162E-04 -.111E-04 0.479E-04 -.294E+02 0.264E+02 0.387E+02 0.306E+02 -.279E+02 -.412E+02 -.117E+01 0.158E+01 0.254E+01 0.371E-05 -.335E-04 -.198E-04 -.456E+02 0.711E+01 -.280E+02 0.476E+02 -.695E+01 0.303E+02 -.209E+01 -.138E+00 -.233E+01 -.561E-05 0.159E-04 0.164E-04 0.507E+02 -.128E+02 -.986E+01 -.533E+02 0.131E+02 0.961E+01 0.301E+01 -.238E+00 0.721E-01 0.134E-04 -.515E-04 0.104E-03 -.408E+01 -.234E+02 -.483E+02 0.504E+01 0.244E+02 0.506E+02 -.998E+00 -.104E+01 -.267E+01 -.256E-04 -.335E-04 -.885E-05 0.514E+01 -.112E+02 0.277E+02 -.449E+01 0.123E+02 -.305E+02 -.965E+00 -.167E+01 0.398E+01 0.470E-04 0.236E-04 0.425E-04 -.303E+01 -.314E+02 0.424E+02 0.241E+01 0.331E+02 -.451E+02 0.146E+00 -.165E+01 0.276E+01 0.658E-04 -.767E-05 0.197E-04 -.393E+02 -.323E+02 -.191E+02 0.416E+02 0.338E+02 0.210E+02 -.219E+01 -.145E+01 -.182E+01 -.428E-04 -.363E-04 -.484E-04 0.157E+02 -.269E+01 -.117E+02 -.164E+02 0.154E+01 0.144E+02 0.995E+00 0.170E+01 -.398E+01 0.523E-04 0.671E-04 0.215E-05 ----------------------------------------------------------------------------------------------- 0.352E+01 -.712E+01 -.144E+02 -.110E-12 0.114E-12 -.284E-13 -.354E+01 0.710E+01 0.144E+02 0.129E-02 -.449E-03 0.160E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71521 2.15268 4.95867 0.286637 0.027853 -0.178152 5.61941 4.50470 3.98744 -0.246262 0.241457 0.107795 3.26906 3.56980 6.75898 0.167930 -0.730821 -0.361741 3.65761 5.87819 5.40737 1.062001 0.279777 -1.293632 3.36283 2.16120 5.87615 -0.124522 0.540658 0.386487 6.04053 2.98583 4.43995 -0.094120 -0.307280 0.184791 2.94990 5.17290 6.69024 -0.659346 -0.110842 0.981662 5.06299 5.98266 4.46541 -0.293469 -0.147700 0.581940 3.43123 1.05482 6.85636 -0.005165 -0.097398 0.019314 2.18026 2.06369 4.97844 -0.018611 -0.030869 -0.011618 6.58392 2.26211 3.26074 -0.027976 0.083555 0.007055 7.03651 3.05752 5.55208 -0.040984 0.017466 -0.058372 1.44283 5.31642 6.62850 0.441890 0.159216 -0.182234 3.45921 5.71923 8.00539 -0.036774 0.042634 -0.441146 3.22268 8.87436 4.10523 -0.314461 -0.486646 1.257711 4.94171 6.75062 3.19768 -0.474968 -0.020701 0.137848 6.07872 6.64701 5.31831 0.078188 -0.008563 0.131554 3.04627 8.57142 4.82364 0.300012 0.548203 -1.269262 ----------------------------------------------------------------------------------- total drift: -0.016694 -0.023755 0.022429 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.1782690874 eV energy without entropy= -91.1927423090 energy(sigma->0) = -91.18309349 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.977 0.005 4.217 2 1.236 2.971 0.005 4.213 3 1.237 2.967 0.005 4.210 4 1.235 2.961 0.005 4.200 5 0.673 0.953 0.301 1.927 6 0.671 0.954 0.304 1.929 7 0.670 0.955 0.314 1.939 8 0.669 0.931 0.282 1.882 9 0.153 0.001 0.000 0.154 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 0.152 13 0.149 0.001 0.000 0.150 14 0.149 0.001 0.000 0.150 15 0.148 0.001 0.000 0.149 16 0.151 0.001 0.000 0.152 17 0.153 0.001 0.000 0.154 18 0.148 0.001 0.000 0.149 -------------------------------------------------- tot 9.13 15.68 1.22 26.03 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): 160.159 User time (sec): 159.395 System time (sec): 0.764 Elapsed time (sec): 160.299 Maximum memory used (kb): 893740. Average memory used (kb): N/A Minor page faults: 154266 Major page faults: 0 Voluntary context switches: 2098