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 21:15:16 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 0.470 0.227 0.483- 6 1.64 5 1.66 2 0.552 0.467 0.387- 6 1.69 8 1.70 3 0.332 0.367 0.667- 5 1.63 7 1.69 4 0.333 0.639 0.569- 18 1.11 7 1.75 5 0.331 0.233 0.574- 9 1.50 10 1.51 3 1.63 1 1.66 6 0.602 0.314 0.439- 11 1.50 12 1.50 1 1.64 2 1.69 7 0.281 0.526 0.693- 14 1.53 13 1.54 3 1.69 4 1.75 8 0.509 0.629 0.415- 16 1.49 17 1.50 2 1.70 9 0.331 0.112 0.663- 5 1.50 10 0.215 0.233 0.479- 5 1.51 11 0.667 0.238 0.327- 6 1.50 12 0.695 0.328 0.555- 6 1.50 13 0.128 0.512 0.707- 7 1.54 14 0.342 0.554 0.831- 7 1.53 15 0.356 0.785 0.402- 16 0.549 0.689 0.285- 8 1.49 17 0.589 0.679 0.531- 8 1.50 18 0.327 0.741 0.525- 4 1.11 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) 0.469604830 0.226668560 0.482664600 0.552009470 0.467279600 0.387085670 0.332251610 0.366776610 0.666665270 0.332898570 0.638796760 0.569121760 0.331471430 0.233111650 0.573998860 0.601743910 0.314040640 0.438655440 0.281264950 0.526243400 0.692913990 0.509360850 0.629218510 0.414884450 0.330678300 0.112312770 0.663314940 0.214582510 0.233426080 0.478666350 0.666925640 0.237982670 0.326830030 0.695382870 0.327930070 0.555351550 0.128413910 0.511717160 0.707090790 0.342415550 0.553511880 0.830980440 0.355895020 0.785275660 0.401587940 0.549115200 0.688914120 0.284632070 0.589125270 0.678696640 0.531422340 0.326946240 0.740615170 0.525191510 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) 0.46960483 0.22666856 0.48266460 0.55200947 0.46727960 0.38708567 0.33225161 0.36677661 0.66666527 0.33289857 0.63879676 0.56912176 0.33147143 0.23311165 0.57399886 0.60174391 0.31404064 0.43865544 0.28126495 0.52624340 0.69291399 0.50936085 0.62921851 0.41488445 0.33067830 0.11231277 0.66331494 0.21458251 0.23342608 0.47866635 0.66692564 0.23798267 0.32683003 0.69538287 0.32793007 0.55535155 0.12841391 0.51171716 0.70709079 0.34241555 0.55351188 0.83098044 0.35589502 0.78527566 0.40158794 0.54911520 0.68891412 0.28463207 0.58912527 0.67869664 0.53142234 0.32694624 0.74061517 0.52519151 position of ions in cartesian coordinates (Angst): 4.69604830 2.26668560 4.82664600 5.52009470 4.67279600 3.87085670 3.32251610 3.66776610 6.66665270 3.32898570 6.38796760 5.69121760 3.31471430 2.33111650 5.73998860 6.01743910 3.14040640 4.38655440 2.81264950 5.26243400 6.92913990 5.09360850 6.29218510 4.14884450 3.30678300 1.12312770 6.63314940 2.14582510 2.33426080 4.78666350 6.66925640 2.37982670 3.26830030 6.95382870 3.27930070 5.55351550 1.28413910 5.11717160 7.07090790 3.42415550 5.53511880 8.30980440 3.55895020 7.85275660 4.01587940 5.49115200 6.88914120 2.84632070 5.89125270 6.78696640 5.31422340 3.26946240 7.40615170 5.25191510 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1349 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 : 632 total energy-change (2. order) : 0.3579904E+03 (-0.1422230E+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 = 924.11344936 -Hartree energ DENC = -2737.05617884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.23085487 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00713894 eigenvalues EBANDS = -261.01537928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 357.99042516 eV energy without entropy = 357.99756411 energy(sigma->0) = 357.99280481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3531257E+03 (-0.3412820E+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 = 924.11344936 -Hartree energ DENC = -2737.05617884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.23085487 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00890152 eigenvalues EBANDS = -614.15707106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.86477384 eV energy without entropy = 4.85587232 energy(sigma->0) = 4.86180666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9636033E+02 (-0.9581613E+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 = 924.11344936 -Hartree energ DENC = -2737.05617884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.23085487 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01206820 eigenvalues EBANDS = -710.52056990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.49555832 eV energy without entropy = -91.50762651 energy(sigma->0) = -91.49958105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4937313E+01 (-0.4917582E+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 = 924.11344936 -Hartree energ DENC = -2737.05617884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.23085487 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160086 eigenvalues EBANDS = -715.45741593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.43287169 eV energy without entropy = -96.44447255 energy(sigma->0) = -96.43673864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1091065E+00 (-0.1090464E+00) number of electron 50.0000014 magnetization augmentation part 2.6404729 magnetization Broyden mixing: rms(total) = 0.20895E+01 rms(broyden)= 0.20885E+01 rms(prec ) = 0.26036E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2737.05617884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.23085487 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160005 eigenvalues EBANDS = -715.56652160 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.54197817 eV energy without entropy = -96.55357822 energy(sigma->0) = -96.54584485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8043867E+01 (-0.3063108E+01) number of electron 50.0000010 magnetization augmentation part 2.0329323 magnetization Broyden mixing: rms(total) = 0.10786E+01 rms(broyden)= 0.10781E+01 rms(prec ) = 0.12065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0899 1.0899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2833.58065803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.62111851 PAW double counting = 2910.48049901 -2848.68848323 entropy T*S EENTRO = 0.01163739 eigenvalues EBANDS = -616.09082553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.49811133 eV energy without entropy = -88.50974872 energy(sigma->0) = -88.50199046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6863739E+00 (-0.1552660E+00) number of electron 50.0000011 magnetization augmentation part 1.9734600 magnetization Broyden mixing: rms(total) = 0.46789E+00 rms(broyden)= 0.46784E+00 rms(prec ) = 0.57149E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2351 1.0675 1.4027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2850.12104499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.10851704 PAW double counting = 4149.46347410 -4087.64977984 entropy T*S EENTRO = 0.01163802 eigenvalues EBANDS = -600.37314232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.81173743 eV energy without entropy = -87.82337545 energy(sigma->0) = -87.81561677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3327812E+00 (-0.6630267E-01) number of electron 50.0000012 magnetization augmentation part 1.9947755 magnetization Broyden mixing: rms(total) = 0.16903E+00 rms(broyden)= 0.16901E+00 rms(prec ) = 0.22693E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4350 2.1324 1.0863 1.0863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2864.40224470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.29964743 PAW double counting = 4767.50976276 -4705.67505141 entropy T*S EENTRO = 0.01163734 eigenvalues EBANDS = -586.97130825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.47895628 eV energy without entropy = -87.49059362 energy(sigma->0) = -87.48283539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7508110E-01 (-0.1468719E-01) number of electron 50.0000011 magnetization augmentation part 1.9857236 magnetization Broyden mixing: rms(total) = 0.50880E-01 rms(broyden)= 0.50851E-01 rms(prec ) = 0.88285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3880 2.2655 0.9942 0.9942 1.2983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2879.87157807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25049188 PAW double counting = 4978.89960338 -4917.12550643 entropy T*S EENTRO = 0.01164338 eigenvalues EBANDS = -572.31712987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.40387518 eV energy without entropy = -87.41551856 energy(sigma->0) = -87.40775630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.7526364E-02 (-0.1786170E-02) number of electron 50.0000011 magnetization augmentation part 1.9842543 magnetization Broyden mixing: rms(total) = 0.28721E-01 rms(broyden)= 0.28716E-01 rms(prec ) = 0.58542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4545 2.1747 2.0440 1.0544 1.0544 0.9452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2884.45937703 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.44695146 PAW double counting = 4991.11292764 -4929.33724071 entropy T*S EENTRO = 0.01164603 eigenvalues EBANDS = -567.91985675 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.39634881 eV energy without entropy = -87.40799484 energy(sigma->0) = -87.40023082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.1253776E-02 (-0.1622548E-02) number of electron 50.0000011 magnetization augmentation part 1.9876302 magnetization Broyden mixing: rms(total) = 0.18204E-01 rms(broyden)= 0.18191E-01 rms(prec ) = 0.38606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 2.4556 2.0666 1.0221 1.0221 0.9645 0.9645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2888.04324846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.53839605 PAW double counting = 4961.56262319 -4899.77058076 entropy T*S EENTRO = 0.01164763 eigenvalues EBANDS = -564.44504080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.39760259 eV energy without entropy = -87.40925023 energy(sigma->0) = -87.40148514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1788108E-02 (-0.3109468E-03) number of electron 50.0000011 magnetization augmentation part 1.9848463 magnetization Broyden mixing: rms(total) = 0.10299E-01 rms(broyden)= 0.10296E-01 rms(prec ) = 0.25984E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5164 2.6027 2.6027 0.9791 1.1826 1.1826 1.0324 1.0324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2890.19120997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.60346056 PAW double counting = 4960.29585908 -4898.50204919 entropy T*S EENTRO = 0.01164764 eigenvalues EBANDS = -562.36569937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.39939070 eV energy without entropy = -87.41103834 energy(sigma->0) = -87.40327324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.4445566E-02 (-0.3816280E-03) number of electron 50.0000011 magnetization augmentation part 1.9878938 magnetization Broyden mixing: rms(total) = 0.10711E-01 rms(broyden)= 0.10706E-01 rms(prec ) = 0.17406E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5799 3.2442 2.5852 1.8256 0.9147 1.0504 1.0504 0.9846 0.9846 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2892.11625075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.61484030 PAW double counting = 4940.36035527 -4878.54930847 entropy T*S EENTRO = 0.01164697 eigenvalues EBANDS = -560.47372014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.40383626 eV energy without entropy = -87.41548323 energy(sigma->0) = -87.40771859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.2654373E-02 (-0.1436743E-03) number of electron 50.0000011 magnetization augmentation part 1.9846800 magnetization Broyden mixing: rms(total) = 0.50552E-02 rms(broyden)= 0.50513E-02 rms(prec ) = 0.91276E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6684 4.1103 2.6828 2.0032 1.0686 1.0686 1.1106 0.9228 1.0242 1.0242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2893.50917874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.65144312 PAW double counting = 4948.01860524 -4886.21203678 entropy T*S EENTRO = 0.01164785 eigenvalues EBANDS = -559.11557188 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.40649064 eV energy without entropy = -87.41813849 energy(sigma->0) = -87.41037326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.2305943E-02 (-0.1054307E-03) number of electron 50.0000011 magnetization augmentation part 1.9852109 magnetization Broyden mixing: rms(total) = 0.57735E-02 rms(broyden)= 0.57705E-02 rms(prec ) = 0.79951E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7072 4.8229 2.6681 2.3511 0.9924 0.9924 1.1798 1.1798 0.9824 0.9515 0.9515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2893.91303605 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.64741796 PAW double counting = 4946.84828047 -4885.04010983 entropy T*S EENTRO = 0.01164817 eigenvalues EBANDS = -558.71159786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.40879658 eV energy without entropy = -87.42044475 energy(sigma->0) = -87.41267930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 885 total energy-change (2. order) :-0.1148982E-02 (-0.3087246E-04) number of electron 50.0000011 magnetization augmentation part 1.9853102 magnetization Broyden mixing: rms(total) = 0.34607E-02 rms(broyden)= 0.34599E-02 rms(prec ) = 0.48119E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6903 5.3893 2.5704 2.4284 1.4111 1.0177 1.0177 1.0215 1.0215 0.8504 0.9325 0.9325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2894.09471424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.64961433 PAW double counting = 4947.91825077 -4886.11041994 entropy T*S EENTRO = 0.01164802 eigenvalues EBANDS = -558.53292506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.40994556 eV energy without entropy = -87.42159359 energy(sigma->0) = -87.41382824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4157606E-03 (-0.2074060E-04) number of electron 50.0000011 magnetization augmentation part 1.9856076 magnetization Broyden mixing: rms(total) = 0.16909E-02 rms(broyden)= 0.16885E-02 rms(prec ) = 0.27525E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7417 6.1322 2.6287 2.6287 1.6718 0.9498 0.9498 1.0114 1.0114 1.0182 1.0182 0.9402 0.9402 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2894.06426894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.64518090 PAW double counting = 4947.05336914 -4885.24482231 entropy T*S EENTRO = 0.01164784 eigenvalues EBANDS = -558.56006849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.41036132 eV energy without entropy = -87.42200917 energy(sigma->0) = -87.41424394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.5972182E-03 (-0.6291028E-05) number of electron 50.0000011 magnetization augmentation part 1.9858290 magnetization Broyden mixing: rms(total) = 0.83434E-03 rms(broyden)= 0.83355E-03 rms(prec ) = 0.14838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8250 6.9238 3.0822 2.5337 2.1029 1.3093 0.9935 0.9935 1.0004 1.0004 1.0265 1.0265 0.8661 0.8661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2894.04250601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.64134962 PAW double counting = 4946.58488207 -4884.77600531 entropy T*S EENTRO = 0.01164784 eigenvalues EBANDS = -558.57892731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.41095854 eV energy without entropy = -87.42260638 energy(sigma->0) = -87.41484116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 589 total energy-change (2. order) :-0.3968522E-03 (-0.4656811E-05) number of electron 50.0000011 magnetization augmentation part 1.9858643 magnetization Broyden mixing: rms(total) = 0.80527E-03 rms(broyden)= 0.80487E-03 rms(prec ) = 0.10972E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8381 7.1779 3.4171 2.4993 2.3518 1.5915 0.9535 0.9535 1.0392 1.0392 1.0037 1.0037 0.9023 0.9006 0.9006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2894.01689686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.63855377 PAW double counting = 4946.49927566 -4884.69015593 entropy T*S EENTRO = 0.01164785 eigenvalues EBANDS = -558.60238043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.41135539 eV energy without entropy = -87.42300324 energy(sigma->0) = -87.41523801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.1222382E-03 (-0.9267478E-06) number of electron 50.0000011 magnetization augmentation part 1.9857696 magnetization Broyden mixing: rms(total) = 0.29998E-03 rms(broyden)= 0.29979E-03 rms(prec ) = 0.45661E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8966 7.4969 3.9528 2.5540 2.5540 1.8205 0.9875 0.9875 1.2420 1.0319 1.0319 1.0372 1.0372 0.9097 0.9026 0.9026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2894.02322384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.63918777 PAW double counting = 4947.25736348 -4885.44839668 entropy T*S EENTRO = 0.01164785 eigenvalues EBANDS = -558.59665676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.41147763 eV energy without entropy = -87.42312548 energy(sigma->0) = -87.41536025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.6530135E-04 (-0.1570950E-05) number of electron 50.0000011 magnetization augmentation part 1.9856487 magnetization Broyden mixing: rms(total) = 0.43700E-03 rms(broyden)= 0.43665E-03 rms(prec ) = 0.55472E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9166 7.6340 4.5348 2.7312 2.4447 1.7033 1.7033 0.9844 0.9844 1.0816 1.0816 1.0110 1.0110 0.9740 0.9740 0.9060 0.9060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2894.02232869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.63949943 PAW double counting = 4947.54864775 -4885.73981937 entropy T*S EENTRO = 0.01164784 eigenvalues EBANDS = -558.59779044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.41154293 eV energy without entropy = -87.42319078 energy(sigma->0) = -87.41542555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.1227566E-04 (-0.1977185E-06) number of electron 50.0000011 magnetization augmentation part 1.9856781 magnetization Broyden mixing: rms(total) = 0.23264E-03 rms(broyden)= 0.23257E-03 rms(prec ) = 0.29656E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9047 7.7737 4.6250 2.6250 2.6250 2.0281 1.4851 1.0002 1.0002 1.2135 1.2135 1.0037 1.0037 1.0296 1.0296 0.9208 0.9016 0.9016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2894.01732265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.63922818 PAW double counting = 4947.29771918 -4885.48883785 entropy T*S EENTRO = 0.01164785 eigenvalues EBANDS = -558.60259048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.41155521 eV energy without entropy = -87.42320306 energy(sigma->0) = -87.41543782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.5860401E-05 (-0.1735732E-06) number of electron 50.0000011 magnetization augmentation part 1.9856781 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 924.11344936 -Hartree energ DENC = -2894.01715934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.63921359 PAW double counting = 4947.17249537 -4885.36361147 entropy T*S EENTRO = 0.01164785 eigenvalues EBANDS = -558.60274762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.41156107 eV energy without entropy = -87.42320892 energy(sigma->0) = -87.41544369 -------------------------------------------------------------------------------------------------------- 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 -79.6009 2 -79.8231 3 -79.8194 4 -79.9239 5 -93.1486 6 -93.3339 7 -93.6601 8 -93.8746 9 -39.6094 10 -39.5628 11 -39.7919 12 -39.7242 13 -39.7092 14 -39.6498 15 -38.2146 16 -39.8419 17 -39.9302 18 -42.1238 E-fermi : -4.7326 XC(G=0): -2.6698 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.0963 2.00000 2 -23.6816 2.00000 3 -23.4326 2.00000 4 -23.2021 2.00000 5 -14.1127 2.00000 6 -13.3703 2.00000 7 -12.8099 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-.284E+02 0.223E+02 0.139E+02 0.655E-03 0.739E-04 0.212E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69605 2.26669 4.82665 -0.081407 0.065891 0.138594 5.52009 4.67280 3.87086 -0.637916 0.396260 0.593882 3.32252 3.66777 6.66665 -0.168409 1.729779 0.050188 3.32899 6.38797 5.69122 0.018530 -1.379201 0.697205 3.31471 2.33112 5.73999 0.128546 -0.637456 -0.609487 6.01744 3.14041 4.38655 -0.474403 0.509181 -0.032912 2.81265 5.26243 6.92914 -0.012257 -0.256575 0.145289 5.09361 6.29219 4.14884 0.080504 0.605908 0.167162 3.30678 1.12313 6.63315 -0.023266 0.259508 -0.133052 2.14583 2.33426 4.78666 0.196784 0.018659 0.236943 6.66926 2.37983 3.26830 -0.140010 0.367880 0.097687 6.95383 3.27930 5.55352 -0.137683 0.094917 -0.179866 1.28414 5.11717 7.07091 0.742030 0.442235 -0.318522 3.42416 5.53512 8.30980 -0.205865 0.209629 -0.791180 3.55895 7.85276 4.01588 0.818677 -0.892874 0.501537 5.49115 6.88914 2.84632 -0.045374 -0.135566 -0.079243 5.89125 6.78697 5.31422 -0.098928 -0.028145 -0.226868 3.26946 7.40615 5.25192 0.040445 -1.370031 -0.257357 ----------------------------------------------------------------------------------- total drift: 0.002451 0.029577 -0.020431 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -87.4115610696 eV energy without entropy= -87.4232089237 energy(sigma->0) = -87.41544369 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.966 0.005 4.208 2 1.237 2.927 0.004 4.168 3 1.237 2.958 0.005 4.200 4 1.256 2.864 0.005 4.124 5 0.671 0.949 0.304 1.924 6 0.669 0.925 0.282 1.876 7 0.666 0.869 0.234 1.768 8 0.682 0.817 0.177 1.676 9 0.150 0.001 0.000 0.151 10 0.150 0.001 0.000 0.150 11 0.149 0.001 0.000 0.150 12 0.150 0.001 0.000 0.151 13 0.145 0.001 0.000 0.145 14 0.146 0.001 0.000 0.146 15 0.125 0.000 0.000 0.125 16 0.149 0.001 0.000 0.150 17 0.149 0.001 0.000 0.149 18 0.111 0.004 0.000 0.116 -------------------------------------------------- tot 9.08 15.28 1.01 25.38 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 164.288 User time (sec): 162.913 System time (sec): 1.376 Elapsed time (sec): 164.651 Maximum memory used (kb): 891496. Average memory used (kb): N/A Minor page faults: 180107 Major page faults: 0 Voluntary context switches: 6205