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 22:00:12 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 0.229 0.483- 5 1.64 6 1.65 2 0.530 0.478 0.397- 6 1.64 8 1.68 3 0.333 0.375 0.658- 5 1.63 7 1.64 4 0.332 0.622 0.578- 18 0.94 7 1.64 5 0.333 0.236 0.572- 10 1.48 9 1.48 3 1.63 1 1.64 6 0.591 0.331 0.436- 12 1.50 11 1.51 2 1.64 1 1.65 7 0.279 0.524 0.697- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.514 0.645 0.403- 17 1.48 16 1.48 15 1.50 2 1.68 9 0.330 0.118 0.662- 5 1.48 10 0.216 0.234 0.482- 5 1.48 11 0.661 0.251 0.329- 6 1.51 12 0.690 0.333 0.550- 6 1.50 13 0.130 0.522 0.705- 7 1.49 14 0.340 0.561 0.828- 7 1.49 15 0.392 0.732 0.402- 8 1.50 16 0.568 0.688 0.272- 8 1.48 17 0.586 0.683 0.527- 8 1.48 18 0.315 0.710 0.549- 4 0.94 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) 0.470368280 0.229267500 0.483203560 0.529560670 0.478227680 0.397096240 0.333290570 0.374861100 0.657817660 0.331674360 0.621904790 0.577628350 0.332908700 0.235941820 0.571966490 0.591072710 0.331156040 0.436490910 0.278618900 0.523967350 0.697459170 0.514239180 0.645077710 0.403317520 0.330482070 0.118481540 0.662387560 0.216013140 0.233501420 0.481842290 0.660516520 0.251379330 0.328908560 0.689819410 0.333377630 0.549571430 0.130304820 0.521614950 0.704798490 0.340380300 0.561395530 0.827540750 0.391571300 0.731502670 0.402320590 0.568295540 0.688166940 0.272375830 0.586076930 0.682541010 0.526844820 0.314892720 0.710152950 0.549487790 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) 0.47036828 0.22926750 0.48320356 0.52956067 0.47822768 0.39709624 0.33329057 0.37486110 0.65781766 0.33167436 0.62190479 0.57762835 0.33290870 0.23594182 0.57196649 0.59107271 0.33115604 0.43649091 0.27861890 0.52396735 0.69745917 0.51423918 0.64507771 0.40331752 0.33048207 0.11848154 0.66238756 0.21601314 0.23350142 0.48184229 0.66051652 0.25137933 0.32890856 0.68981941 0.33337763 0.54957143 0.13030482 0.52161495 0.70479849 0.34038030 0.56139553 0.82754075 0.39157130 0.73150267 0.40232059 0.56829554 0.68816694 0.27237583 0.58607693 0.68254101 0.52684482 0.31489272 0.71015295 0.54948779 position of ions in cartesian coordinates (Angst): 4.70368280 2.29267500 4.83203560 5.29560670 4.78227680 3.97096240 3.33290570 3.74861100 6.57817660 3.31674360 6.21904790 5.77628350 3.32908700 2.35941820 5.71966490 5.91072710 3.31156040 4.36490910 2.78618900 5.23967350 6.97459170 5.14239180 6.45077710 4.03317520 3.30482070 1.18481540 6.62387560 2.16013140 2.33501420 4.81842290 6.60516520 2.51379330 3.28908560 6.89819410 3.33377630 5.49571430 1.30304820 5.21614950 7.04798490 3.40380300 5.61395530 8.27540750 3.91571300 7.31502670 4.02320590 5.68295540 6.88166940 2.72375830 5.86076930 6.82541010 5.26844820 3.14892720 7.10152950 5.49487790 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3720503E+03 (-0.1432906E+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 = 1055.09197025 -Hartree energ DENC = -2845.41372633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38471374 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01582352 eigenvalues EBANDS = -270.72167664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.05027548 eV energy without entropy = 372.06609900 energy(sigma->0) = 372.05554999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3667805E+03 (-0.3548833E+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 = 1055.09197025 -Hartree energ DENC = -2845.41372633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38471374 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00593881 eigenvalues EBANDS = -637.52390437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.26981008 eV energy without entropy = 5.26387128 energy(sigma->0) = 5.26783048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1002498E+03 (-0.9990652E+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 = 1055.09197025 -Hartree energ DENC = -2845.41372633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38471374 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02550197 eigenvalues EBANDS = -737.79328933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.98001171 eV energy without entropy = -95.00551368 energy(sigma->0) = -94.98851237 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4482724E+01 (-0.4472216E+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 = 1055.09197025 -Hartree energ DENC = -2845.41372633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38471374 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03069410 eigenvalues EBANDS = -742.28120554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.46273579 eV energy without entropy = -99.49342989 energy(sigma->0) = -99.47296716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8340273E-01 (-0.8337321E-01) number of electron 50.0000120 magnetization augmentation part 2.6940608 magnetization Broyden mixing: rms(total) = 0.22332E+01 rms(broyden)= 0.22322E+01 rms(prec ) = 0.27435E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -2845.41372633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.38471374 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03048899 eigenvalues EBANDS = -742.36440316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.54613852 eV energy without entropy = -99.57662751 energy(sigma->0) = -99.55630152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8641917E+01 (-0.3024279E+01) number of electron 50.0000104 magnetization augmentation part 2.1395983 magnetization Broyden mixing: rms(total) = 0.11678E+01 rms(broyden)= 0.11675E+01 rms(prec ) = 0.13038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1806 1.1806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -2948.32898715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.06071438 PAW double counting = 3107.63566452 -3046.06603402 entropy T*S EENTRO = 0.02816791 eigenvalues EBANDS = -635.96086831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.90422123 eV energy without entropy = -90.93238913 energy(sigma->0) = -90.91361053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8621276E+00 (-0.1793915E+00) number of electron 50.0000103 magnetization augmentation part 2.0469873 magnetization Broyden mixing: rms(total) = 0.47933E+00 rms(broyden)= 0.47926E+00 rms(prec ) = 0.58878E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2618 1.1354 1.3883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -2975.44653964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.18052249 PAW double counting = 4752.90486853 -4691.48068096 entropy T*S EENTRO = 0.02788609 eigenvalues EBANDS = -609.95527156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04209361 eV energy without entropy = -90.06997970 energy(sigma->0) = -90.05138898 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3988944E+00 (-0.5665399E-01) number of electron 50.0000102 magnetization augmentation part 2.0686912 magnetization Broyden mixing: rms(total) = 0.16923E+00 rms(broyden)= 0.16922E+00 rms(prec ) = 0.23373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 2.1772 1.1070 1.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -2990.53674125 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39783628 PAW double counting = 5449.00750188 -5387.59221669 entropy T*S EENTRO = 0.02750806 eigenvalues EBANDS = -595.67420892 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64319920 eV energy without entropy = -89.67070726 energy(sigma->0) = -89.65236855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9509963E-01 (-0.1451291E-01) number of electron 50.0000102 magnetization augmentation part 2.0724636 magnetization Broyden mixing: rms(total) = 0.44269E-01 rms(broyden)= 0.44246E-01 rms(prec ) = 0.91004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4888 2.3445 1.1123 1.1123 1.3862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3006.87595409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41603885 PAW double counting = 5737.81419079 -5676.45545260 entropy T*S EENTRO = 0.02575787 eigenvalues EBANDS = -580.19980183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.54809957 eV energy without entropy = -89.57385744 energy(sigma->0) = -89.55668553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9347712E-02 (-0.4112801E-02) number of electron 50.0000101 magnetization augmentation part 2.0624653 magnetization Broyden mixing: rms(total) = 0.31992E-01 rms(broyden)= 0.31978E-01 rms(prec ) = 0.58772E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6127 2.3898 2.3898 0.9534 1.1653 1.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3015.60761750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77314306 PAW double counting = 5770.11570206 -5708.77132553 entropy T*S EENTRO = 0.02344509 eigenvalues EBANDS = -571.79922049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.53875186 eV energy without entropy = -89.56219695 energy(sigma->0) = -89.54656689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3883863E-02 (-0.1195860E-02) number of electron 50.0000101 magnetization augmentation part 2.0687610 magnetization Broyden mixing: rms(total) = 0.14786E-01 rms(broyden)= 0.14775E-01 rms(prec ) = 0.32906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5536 2.5817 2.3866 1.1520 1.1520 0.9540 1.0956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3017.82641451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73037703 PAW double counting = 5704.04176633 -5642.65160089 entropy T*S EENTRO = 0.02157356 eigenvalues EBANDS = -569.58545867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.54263572 eV energy without entropy = -89.56420928 energy(sigma->0) = -89.54982691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1333895E-02 (-0.2565892E-03) number of electron 50.0000101 magnetization augmentation part 2.0678398 magnetization Broyden mixing: rms(total) = 0.11883E-01 rms(broyden)= 0.11879E-01 rms(prec ) = 0.24004E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6504 3.0501 2.5482 0.9292 1.3317 1.3317 1.1808 1.1808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3020.35003713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82206347 PAW double counting = 5716.79479943 -5655.40532891 entropy T*S EENTRO = 0.02027188 eigenvalues EBANDS = -567.15285980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.54396962 eV energy without entropy = -89.56424150 energy(sigma->0) = -89.55072691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 740 total energy-change (2. order) :-0.5084416E-02 (-0.5635162E-03) number of electron 50.0000101 magnetization augmentation part 2.0643099 magnetization Broyden mixing: rms(total) = 0.10779E-01 rms(broyden)= 0.10767E-01 rms(prec ) = 0.16569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7124 3.7740 2.3888 2.3888 1.1499 1.1499 0.9483 0.9499 0.9499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3022.71705392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86108622 PAW double counting = 5714.87313682 -5653.47919171 entropy T*S EENTRO = 0.01774957 eigenvalues EBANDS = -564.83190246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.54905403 eV energy without entropy = -89.56680361 energy(sigma->0) = -89.55497056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1615096E-02 (-0.1446703E-03) number of electron 50.0000101 magnetization augmentation part 2.0649782 magnetization Broyden mixing: rms(total) = 0.73505E-02 rms(broyden)= 0.73480E-02 rms(prec ) = 0.11455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6010 4.0123 2.4155 2.4155 1.1571 1.1571 0.9521 0.8973 0.8973 0.5052 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3023.23889134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86945289 PAW double counting = 5714.45848373 -5653.06181115 entropy T*S EENTRO = 0.01696321 eigenvalues EBANDS = -564.32198790 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55066913 eV energy without entropy = -89.56763234 energy(sigma->0) = -89.55632353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1412256E-02 (-0.9288503E-04) number of electron 50.0000101 magnetization augmentation part 2.0660328 magnetization Broyden mixing: rms(total) = 0.29203E-02 rms(broyden)= 0.29143E-02 rms(prec ) = 0.67449E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8137 5.5742 2.7519 2.2263 1.6141 1.1388 1.1388 1.0122 0.9300 0.8751 0.8751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3023.29821246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86401934 PAW double counting = 5711.83096001 -5650.43405602 entropy T*S EENTRO = 0.01662802 eigenvalues EBANDS = -564.25854172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55208138 eV energy without entropy = -89.56870940 energy(sigma->0) = -89.55762406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2517141E-02 (-0.4675465E-04) number of electron 50.0000101 magnetization augmentation part 2.0666004 magnetization Broyden mixing: rms(total) = 0.40783E-02 rms(broyden)= 0.40753E-02 rms(prec ) = 0.60013E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7711 6.0988 2.7791 2.2398 1.7432 1.1336 1.1336 0.9571 0.8762 0.8762 0.8221 0.8221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3023.34416433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84840606 PAW double counting = 5708.14889479 -5646.75142734 entropy T*S EENTRO = 0.01580817 eigenvalues EBANDS = -564.19923732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55459853 eV energy without entropy = -89.57040670 energy(sigma->0) = -89.55986792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) :-0.5770001E-03 (-0.1000860E-04) number of electron 50.0000101 magnetization augmentation part 2.0665060 magnetization Broyden mixing: rms(total) = 0.34586E-02 rms(broyden)= 0.34578E-02 rms(prec ) = 0.49696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8305 6.7939 2.9979 2.3888 1.9868 0.9306 0.9306 1.1254 1.1254 0.9201 0.9201 0.9234 0.9234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3023.41603242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84957065 PAW double counting = 5709.56931186 -5648.17242004 entropy T*S EENTRO = 0.01547272 eigenvalues EBANDS = -564.12819973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55517553 eV energy without entropy = -89.57064824 energy(sigma->0) = -89.56033310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 746 total energy-change (2. order) :-0.6468736E-03 (-0.2158337E-04) number of electron 50.0000101 magnetization augmentation part 2.0662346 magnetization Broyden mixing: rms(total) = 0.15999E-02 rms(broyden)= 0.15975E-02 rms(prec ) = 0.25212E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8721 7.4004 3.4800 2.4867 2.2349 0.9450 0.9450 1.1352 1.1352 1.1430 0.9164 0.9164 0.7995 0.7995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3023.46068787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84995519 PAW double counting = 5711.53050263 -5650.13416767 entropy T*S EENTRO = 0.01503989 eigenvalues EBANDS = -564.08358601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55582240 eV energy without entropy = -89.57086229 energy(sigma->0) = -89.56083570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.2346229E-03 (-0.7068678E-05) number of electron 50.0000101 magnetization augmentation part 2.0661716 magnetization Broyden mixing: rms(total) = 0.15550E-02 rms(broyden)= 0.15542E-02 rms(prec ) = 0.21609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8996 7.7516 3.8960 2.6697 2.0949 1.4160 1.1250 1.1250 1.1088 1.1088 0.9127 0.9127 0.9371 0.8757 0.6596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3023.44120715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84828393 PAW double counting = 5711.81945413 -5650.42299637 entropy T*S EENTRO = 0.01486396 eigenvalues EBANDS = -564.10157695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55605702 eV energy without entropy = -89.57092098 energy(sigma->0) = -89.56101167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1144293E-03 (-0.4213970E-05) number of electron 50.0000101 magnetization augmentation part 2.0660155 magnetization Broyden mixing: rms(total) = 0.10467E-02 rms(broyden)= 0.10460E-02 rms(prec ) = 0.15019E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9045 7.9393 4.3185 2.6376 2.1258 1.8049 1.1460 1.1460 1.0476 1.0476 0.8948 0.8948 0.9742 0.8744 0.8576 0.8576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3023.46067680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85025090 PAW double counting = 5713.32362019 -5651.92755810 entropy T*S EENTRO = 0.01479554 eigenvalues EBANDS = -564.08372464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55617145 eV energy without entropy = -89.57096700 energy(sigma->0) = -89.56110330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.7560778E-04 (-0.9569492E-06) number of electron 50.0000101 magnetization augmentation part 2.0659844 magnetization Broyden mixing: rms(total) = 0.75672E-03 rms(broyden)= 0.75660E-03 rms(prec ) = 0.10930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9899 8.3346 4.8862 2.9219 2.5397 2.0382 1.1103 1.1103 0.9055 0.9055 1.3265 1.1371 1.1371 0.9472 0.8849 0.8849 0.7686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3023.43645349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84970659 PAW double counting = 5712.88440387 -5651.48832869 entropy T*S EENTRO = 0.01473236 eigenvalues EBANDS = -564.10742914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55624706 eV energy without entropy = -89.57097942 energy(sigma->0) = -89.56115785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 500 total energy-change (2. order) :-0.3416580E-04 (-0.2241577E-05) number of electron 50.0000101 magnetization augmentation part 2.0660220 magnetization Broyden mixing: rms(total) = 0.41893E-03 rms(broyden)= 0.41816E-03 rms(prec ) = 0.60800E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9359 8.4389 4.9911 2.8984 2.5821 2.0029 1.4360 1.1320 1.1320 0.9059 0.9059 1.1241 1.1241 0.9258 0.9015 0.9015 0.7543 0.7543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3023.42095743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84917790 PAW double counting = 5712.12654409 -5650.73027191 entropy T*S EENTRO = 0.01465120 eigenvalues EBANDS = -564.12254651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55628123 eV energy without entropy = -89.57093242 energy(sigma->0) = -89.56116496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1360864E-04 (-0.7099450E-06) number of electron 50.0000101 magnetization augmentation part 2.0660979 magnetization Broyden mixing: rms(total) = 0.26741E-03 rms(broyden)= 0.26703E-03 rms(prec ) = 0.40620E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9880 8.6512 5.4093 3.1964 2.6425 2.1085 1.8141 1.1578 1.1578 0.9062 0.9062 1.1228 1.1228 1.0412 1.0412 1.0163 0.9088 0.7907 0.7907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3023.41955554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84896877 PAW double counting = 5711.72453847 -5650.32816555 entropy T*S EENTRO = 0.01461847 eigenvalues EBANDS = -564.12382091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55629483 eV energy without entropy = -89.57091331 energy(sigma->0) = -89.56116766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1020934E-04 (-0.2731607E-06) number of electron 50.0000101 magnetization augmentation part 2.0661081 magnetization Broyden mixing: rms(total) = 0.22070E-03 rms(broyden)= 0.22062E-03 rms(prec ) = 0.28807E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0027 8.7918 5.8152 3.5288 2.5514 2.3363 1.7392 1.4899 1.1666 1.1666 0.9043 0.9043 1.1326 1.1326 0.9380 0.9380 0.9950 0.8618 0.8618 0.7971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3023.42413346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84919992 PAW double counting = 5711.67259451 -5650.27626786 entropy T*S EENTRO = 0.01458545 eigenvalues EBANDS = -564.11940504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55630504 eV energy without entropy = -89.57089049 energy(sigma->0) = -89.56116686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.6188505E-05 (-0.1032005E-06) number of electron 50.0000101 magnetization augmentation part 2.0661081 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1055.09197025 -Hartree energ DENC = -3023.42997070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84952884 PAW double counting = 5711.99921262 -5650.60295617 entropy T*S EENTRO = 0.01457402 eigenvalues EBANDS = -564.11382128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55631123 eV energy without entropy = -89.57088525 energy(sigma->0) = -89.56116924 -------------------------------------------------------------------------------------------------------- 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 -79.4566 2 -79.5786 3 -79.7409 4 -80.1095 5 -93.0279 6 -93.0153 7 -93.2061 8 -92.7411 9 -39.6871 10 -39.6307 11 -39.3872 12 -39.3447 13 -39.7728 14 -39.6938 15 -39.6713 16 -39.2644 17 -39.5331 18 -44.7531 E-fermi : -5.5458 XC(G=0): -2.6099 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.7010 2.00000 2 -24.0122 2.00000 3 -23.6197 2.00000 4 -23.2049 2.00000 5 -14.4261 2.00000 6 -13.5269 2.00000 7 -12.9592 2.00000 8 -11.6086 2.00000 9 -10.4870 2.00000 10 -10.1660 2.00000 11 -9.4195 2.00000 12 -9.3286 2.00000 13 -8.8571 2.00000 14 -8.7942 2.00000 15 -8.3343 2.00000 16 -8.2474 2.00000 17 -7.9314 2.00000 18 -7.3308 2.00000 19 -7.1304 2.00000 20 -7.0839 2.00000 21 -6.8321 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-0.21080 -0.54750 Local -1243.56829 -3471.89948 -1086.78290 150.28991 130.94199 1159.29508 n-local 14.48197 15.20049 15.36808 -2.47694 -0.08725 0.93617 augment 8.23243 5.82213 8.35249 0.64144 0.46141 0.43022 Kinetic 764.41085 707.44615 769.57238 9.72269 7.39234 11.34576 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.1113879 -3.9538263 -0.2142341 2.4808842 -0.9953994 -1.6008634 in kB -1.7806405 -6.3347309 -0.3432410 3.9748165 -1.5948064 -2.5648671 external PRESSURE = -2.8195375 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 ----------------------------------------------------------------------------------------------- -.455E+02 0.200E+03 0.646E+02 0.499E+02 -.221E+03 -.731E+02 -.462E+01 0.206E+02 0.849E+01 -.757E-04 0.102E-02 0.303E-04 -.630E+02 -.390E+02 0.142E+03 0.550E+02 0.375E+02 -.151E+03 0.768E+01 0.152E+01 0.884E+01 0.655E-04 -.361E-03 -.122E-03 0.455E+02 0.600E+02 -.156E+03 -.342E+02 -.620E+02 0.165E+03 -.114E+02 0.219E+01 -.880E+01 -.391E-03 0.727E-03 -.221E-03 0.578E+02 -.132E+03 -.604E+01 -.402E+02 0.112E+03 -.568E+01 -.173E+02 0.185E+02 0.123E+02 -.583E-03 -.228E-03 0.744E-03 0.118E+03 0.145E+03 -.195E+02 -.120E+03 -.147E+03 0.186E+02 0.233E+01 0.199E+01 0.756E+00 -.399E-03 0.191E-04 0.493E-04 -.171E+03 0.539E+02 0.465E+02 0.175E+03 -.572E+02 -.448E+02 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0.326E-04 -.413E-04 0.194E+02 -.378E+02 0.252E+02 -.217E+02 0.393E+02 -.258E+02 0.228E+01 -.179E+01 0.166E+00 -.389E-05 0.717E-05 -.790E-04 -.184E+02 -.238E+02 0.395E+02 0.199E+02 0.247E+02 -.424E+02 -.105E+01 -.926E+00 0.281E+01 -.268E-04 -.423E-05 0.125E-04 -.353E+02 -.283E+02 -.248E+02 0.372E+02 0.293E+02 0.275E+02 -.149E+01 -.747E+00 -.271E+01 0.377E-04 0.812E-05 -.151E-04 0.306E+02 -.102E+03 0.220E+02 -.327E+02 0.112E+03 -.251E+02 0.147E+01 -.864E+01 0.298E+01 -.728E-04 0.188E-03 -.730E-04 ----------------------------------------------------------------------------------------------- 0.261E+02 -.309E+02 -.185E+02 -.107E-12 0.711E-13 -.213E-13 -.261E+02 0.309E+02 0.185E+02 -.130E-02 0.273E-02 0.173E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70368 2.29267 4.83204 -0.190194 -0.028339 -0.039177 5.29561 4.78228 3.97096 -0.265987 0.043958 -0.116348 3.33291 3.74861 6.57818 -0.118180 0.186393 0.377270 3.31674 6.21905 5.77628 0.257775 -1.654357 0.574117 3.32909 2.35942 5.71966 0.146798 -0.060828 -0.162553 5.91073 3.31156 4.36491 0.240788 -0.459109 0.154658 2.78619 5.23967 6.97459 -0.070701 -0.347434 0.341805 5.14239 6.45078 4.03318 0.539881 -0.243915 -0.145548 3.30482 1.18482 6.62388 0.024648 -0.017068 0.132347 2.16013 2.33501 4.81842 -0.217562 0.006211 -0.152987 6.60517 2.51379 3.28909 -0.262871 0.604292 -0.167245 6.89819 3.33378 5.49571 -0.144819 0.447767 -0.040449 1.30305 5.21615 7.04798 -0.106081 0.077561 0.008345 3.40380 5.61396 8.27541 -0.036078 0.011677 0.002838 3.91571 7.31503 4.02321 -0.083875 -0.232863 -0.496850 5.68296 6.88167 2.72376 0.510763 0.034160 -0.102399 5.86077 6.82541 5.26845 0.346068 0.321132 -0.059006 3.14893 7.10153 5.49488 -0.570373 1.310763 -0.108817 ----------------------------------------------------------------------------------- total drift: -0.008440 -0.010228 -0.001148 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.5563112318 eV energy without entropy= -89.5708852488 energy(sigma->0) = -89.56116924 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.971 0.006 4.216 2 1.229 2.968 0.004 4.201 3 1.232 2.988 0.004 4.224 4 1.239 2.997 0.009 4.245 5 0.673 0.969 0.315 1.958 6 0.665 0.944 0.303 1.912 7 0.672 0.966 0.310 1.947 8 0.681 0.949 0.205 1.835 9 0.153 0.001 0.000 0.154 10 0.154 0.001 0.000 0.155 11 0.150 0.001 0.000 0.150 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.154 0.001 0.000 0.155 16 0.153 0.001 0.000 0.154 17 0.153 0.001 0.000 0.153 18 0.159 0.007 0.001 0.166 -------------------------------------------------- tot 9.16 15.76 1.16 26.08 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 164.875 User time (sec): 164.027 System time (sec): 0.848 Elapsed time (sec): 165.026 Maximum memory used (kb): 896456. Average memory used (kb): N/A Minor page faults: 157594 Major page faults: 0 Voluntary context switches: 2816