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 2024.08.20 00:43:06 running on 3 total cores distrk: each k-point on 3 cores, 1 groups distr: one band on NCORE= 1 cores, 3 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = 191-->195: H radical away from DMDMOS, DMDMOS (Si-OH) lost CH3 radical by H atom attack (TSS) 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 = 95 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 = 1.11 0.73 0.77 0.32 NPAR = 3 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE C 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 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 C 08Apr2002 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 = 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 = 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.30 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06 0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06 1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06 1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-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 Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE C 08Apr2002 : energy of atom 3 EATOM= -147.1560 kinetic energy error for atom= 0.0288 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: 191-->195: H radical away from DMDMOS, D 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 0.398 0.461 0.481- 3 1.65 2 1.67 7 1.84 5 1.85 2 0.471 0.496 0.519- 4 1.42 1 1.67 3 0.387 0.354 0.505- 6 1.41 1 1.65 4 0.533 0.454 0.501- 10 1.10 8 1.10 9 1.10 2 1.42 5 0.333 0.533 0.533- 13 1.10 12 1.10 11 1.11 1 1.85 6 0.372 0.314 0.587- 14 1.09 16 1.10 15 1.10 3 1.41 7 0.395 0.465 0.358- 19 1.09 17 1.10 18 1.10 1 1.84 8 0.529 0.381 0.506- 4 1.10 9 0.552 0.469 0.433- 4 1.10 10 0.571 0.478 0.549- 4 1.10 11 0.284 0.522 0.501- 5 1.11 12 0.328 0.519 0.604- 5 1.10 13 0.344 0.604 0.525- 5 1.10 14 0.368 0.242 0.578- 6 1.09 15 0.410 0.326 0.638- 6 1.10 16 0.324 0.338 0.615- 6 1.10 17 0.406 0.535 0.339- 7 1.10 18 0.432 0.422 0.325- 7 1.10 19 0.345 0.448 0.334- 7 1.09 20 0.567 0.659 0.476- LATTYP: Found a simple tetragonal cell. ALAT = 15.0000000000 C/A-ratio = 1.3333333333 Lattice vectors: A1 = ( 0.0000000000, 15.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 15.0000000000) A3 = ( 20.0000000000, 0.0000000000, 0.0000000000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of constrained symmetry for selective dynamics: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The constrained 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 : 4500.0000 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667 position of ions in fractional coordinates (direct lattice) 0.397623500 0.460555900 0.481067350 0.471395710 0.496178360 0.519447780 0.387209330 0.354070380 0.504909330 0.533234080 0.454112750 0.500952520 0.333246780 0.532799490 0.532507380 0.371713040 0.313805630 0.587469430 0.395150730 0.465408410 0.358237790 0.529177900 0.380997310 0.506349270 0.551573490 0.469253530 0.433262870 0.570765290 0.477792250 0.549026290 0.283602290 0.521640040 0.501308960 0.327660040 0.518783710 0.604323510 0.344442840 0.603968960 0.525211390 0.367556190 0.241786910 0.578384650 0.410284960 0.325809010 0.637986980 0.324100430 0.337571260 0.614567710 0.405544370 0.534668620 0.338668330 0.432064560 0.421967880 0.325110260 0.345284410 0.448012150 0.333750470 0.566654820 0.659019010 0.476495960 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 19 19 20 20 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 1 1 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000 Length of vectors 0.050000000 0.066666667 0.066666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 1 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 33 number of dos NEDOS = 301 number of ions NIONS = 20 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 627200 max r-space proj IRMAX = 1586 max aug-charges IRDMAX= 4859 dimension x,y,z NGX = 98 NGY = 80 NGZ = 80 dimension x,y,z NGXF= 196 NGYF= 160 NGZF= 160 support grid NGXF= 196 NGYF= 160 NGZF= 160 ions per type = 1 2 4 13 NGX,Y,Z is equivalent to a cutoff of 8.15, 8.87, 8.87 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.29, 17.73, 17.73 a.u. SYSTEM = 191-->195: H radical away from DMDMOS, D POSCAR = 191-->195: H radical away from DMDMOS, D 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. 32.61 24.46 24.46*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 644.9 eV augmentation charge cutoff NELM = 95; 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 -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= -0.914E-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 = 28.09 16.00 12.01 1.00 Ionic Valenz ZVAL = 4.00 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.77 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 45.0000 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 = 0.76E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 225.00 1518.37 Fermi-wavevector in a.u.,A,eV,Ry = 0.352702 0.666511 1.692549 0.124399 Thomas-Fermi vector in A = 1.266362 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 : 4500.00 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 1.000 position of ions in fractional coordinates (direct lattice) 0.39762350 0.46055590 0.48106735 0.47139571 0.49617836 0.51944778 0.38720933 0.35407038 0.50490933 0.53323408 0.45411275 0.50095252 0.33324678 0.53279949 0.53250738 0.37171304 0.31380563 0.58746943 0.39515073 0.46540841 0.35823779 0.52917790 0.38099731 0.50634927 0.55157349 0.46925353 0.43326287 0.57076529 0.47779225 0.54902629 0.28360229 0.52164004 0.50130896 0.32766004 0.51878371 0.60432351 0.34444284 0.60396896 0.52521139 0.36755619 0.24178691 0.57838465 0.41028496 0.32580901 0.63798698 0.32410043 0.33757126 0.61456771 0.40554437 0.53466862 0.33866833 0.43206456 0.42196788 0.32511026 0.34528441 0.44801215 0.33375047 0.56665482 0.65901901 0.47649596 position of ions in cartesian coordinates (Angst): 7.95247000 6.90833850 7.21601025 9.42791420 7.44267540 7.79171670 7.74418660 5.31105570 7.57363995 10.66468160 6.81169125 7.51428780 6.66493560 7.99199235 7.98761070 7.43426080 4.70708445 8.81204145 7.90301460 6.98112615 5.37356685 10.58355800 5.71495965 7.59523905 11.03146980 7.03880295 6.49894305 11.41530580 7.16688375 8.23539435 5.67204580 7.82460060 7.51963440 6.55320080 7.78175565 9.06485265 6.88885680 9.05953440 7.87817085 7.35112380 3.62680365 8.67576975 8.20569920 4.88713515 9.56980470 6.48200860 5.06356890 9.21851565 8.11088740 8.02002930 5.08002495 8.64129120 6.32951820 4.87665390 6.90568820 6.72018225 5.00625705 11.33309640 9.88528515 7.14743940 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 81909 maximum and minimum number of plane-waves per node : 81909 81909 maximum number of plane-waves: 81909 maximum index in each direction: IXMAX= 32 IYMAX= 24 IZMAX= 24 IXMIN= -32 IYMIN= -24 IZMIN= -24 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 140 to avoid them WARNING: aliasing errors must be expected set NGY to 98 to avoid them WARNING: aliasing errors must be expected set NGZ to 98 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 254120. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1817. kBytes fftplans : 59758. kBytes grid : 148047. kBytes one-center: 61. kBytes wavefun : 14437. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 65 NGY = 49 NGZ = 49 (NGX =196 NGY =160 NGZ =160) gives a total of 156065 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 45.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1499 Maximum index for augmentation-charges 1507 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.107 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 84 total energy-change (2. order) : 0.3513437E+03 (-0.9591900E+03) number of electron 45.0000000 magnetization augmentation part 45.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -3934.42803138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 128.38254553 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = 0.04119605 eigenvalues EBANDS = -283.15908445 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 351.34368408 eV energy without entropy = 351.30248803 energy(sigma->0) = 351.32995206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 123 total energy-change (2. order) :-0.2951027E+03 (-0.2867995E+03) number of electron 45.0000000 magnetization augmentation part 45.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -3934.42803138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 128.38254553 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.03342438 eigenvalues EBANDS = -578.18715591 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 56.24099219 eV energy without entropy = 56.27441657 energy(sigma->0) = 56.25213365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) :-0.1489998E+03 (-0.1483052E+03) number of electron 45.0000000 magnetization augmentation part 45.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -3934.42803138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 128.38254553 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -727.16397295 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.75881942 eV energy without entropy = -92.70240047 energy(sigma->0) = -92.74001311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.2049869E+02 (-0.2046341E+02) number of electron 45.0000000 magnetization augmentation part 45.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -3934.42803138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 128.38254553 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -747.66266475 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -113.25751123 eV energy without entropy = -113.20109227 energy(sigma->0) = -113.23870491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) :-0.5478690E+00 (-0.5474680E+00) number of electron 45.0000023 magnetization augmentation part 2.1161665 magnetization Broyden mixing: rms(total) = 0.19310E+01 rms(broyden)= 0.19292E+01 rms(prec ) = 0.21051E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -3934.42803138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 128.38254553 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -748.21053378 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -113.80538026 eV energy without entropy = -113.74896130 energy(sigma->0) = -113.78657394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 81 total energy-change (2. order) : 0.1039142E+02 (-0.2544655E+01) number of electron 45.0000019 magnetization augmentation part 1.8237273 magnetization Broyden mixing: rms(total) = 0.94539E+00 rms(broyden)= 0.94516E+00 rms(prec ) = 0.10038E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3398 1.3398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4032.24188236 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 133.84847293 PAW double counting = 2106.62726955 -2096.11051237 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -644.38503904 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -103.41395799 eV energy without entropy = -103.35753903 energy(sigma->0) = -103.39515167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 90 total energy-change (2. order) : 0.1538691E+01 (-0.4189746E+00) number of electron 45.0000018 magnetization augmentation part 1.7610753 magnetization Broyden mixing: rms(total) = 0.45231E+00 rms(broyden)= 0.45219E+00 rms(prec ) = 0.47931E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5607 1.3602 1.7612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4082.72388011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 136.78824403 PAW double counting = 3095.07122428 -3084.77371618 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -595.08487188 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.87526656 eV energy without entropy = -101.81884760 energy(sigma->0) = -101.85646024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) : 0.4274812E+00 (-0.5385841E-01) number of electron 45.0000018 magnetization augmentation part 1.7803594 magnetization Broyden mixing: rms(total) = 0.11016E+00 rms(broyden)= 0.11013E+00 rms(prec ) = 0.13224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5396 2.3174 1.1507 1.1507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4106.74457460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.22026134 PAW double counting = 3652.05957627 -3641.72390338 entropy T*S EENTRO = -0.05641860 eigenvalues EBANDS = -572.10687867 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.44778538 eV energy without entropy = -101.39136678 energy(sigma->0) = -101.42897918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) : 0.8120289E-01 (-0.9847327E-02) number of electron 45.0000018 magnetization augmentation part 1.7678316 magnetization Broyden mixing: rms(total) = 0.41077E-01 rms(broyden)= 0.41049E-01 rms(prec ) = 0.60829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4938 2.1840 1.0821 1.0821 1.6270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4121.41124657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 138.93537363 PAW double counting = 3835.21235816 -3824.90212574 entropy T*S EENTRO = -0.05425402 eigenvalues EBANDS = -558.05084021 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.36658249 eV energy without entropy = -101.31232847 energy(sigma->0) = -101.34849782 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) : 0.1483470E-01 (-0.1457655E-02) number of electron 45.0000018 magnetization augmentation part 1.7659223 magnetization Broyden mixing: rms(total) = 0.24414E-01 rms(broyden)= 0.24406E-01 rms(prec ) = 0.42204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5721 2.1950 2.1950 1.0570 1.2068 1.2068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4126.66635744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.04006028 PAW double counting = 3820.00356690 -3809.67163262 entropy T*S EENTRO = -0.05048120 eigenvalues EBANDS = -552.91105598 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35174779 eV energy without entropy = -101.30126659 energy(sigma->0) = -101.33492072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 72 total energy-change (2. order) : 0.1253822E-01 (-0.1127165E-02) number of electron 45.0000018 magnetization augmentation part 1.7701011 magnetization Broyden mixing: rms(total) = 0.24066E-01 rms(broyden)= 0.24011E-01 rms(prec ) = 0.37427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4007 2.2652 2.2652 1.1504 1.1504 1.0568 0.5164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4133.48423321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.17621653 PAW double counting = 3812.37933901 -3802.03349127 entropy T*S EENTRO = -0.03515127 eigenvalues EBANDS = -546.24604161 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33920956 eV energy without entropy = -101.30405829 energy(sigma->0) = -101.32749247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) : 0.4444700E-02 (-0.1222149E-02) number of electron 45.0000017 magnetization augmentation part 1.7664753 magnetization Broyden mixing: rms(total) = 0.18605E-01 rms(broyden)= 0.18562E-01 rms(prec ) = 0.30591E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3816 2.3255 2.3255 1.2486 1.2486 1.0344 0.7441 0.7441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4135.68484443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.22126511 PAW double counting = 3812.28262375 -3801.94056250 entropy T*S EENTRO = -0.02593995 eigenvalues EBANDS = -544.09145910 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33476486 eV energy without entropy = -101.30882492 energy(sigma->0) = -101.32611822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.3153748E-02 (-0.2693230E-02) number of electron 45.0000018 magnetization augmentation part 1.7461565 magnetization Broyden mixing: rms(total) = 0.97373E-01 rms(broyden)= 0.97073E-01 rms(prec ) = 0.11424E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3516 2.6747 2.6747 1.3339 0.9883 1.1127 1.1127 0.4581 0.4581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4138.60293979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.25353110 PAW double counting = 3809.32587602 -3798.97683480 entropy T*S EENTRO = -0.03930378 eigenvalues EBANDS = -541.20239961 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33791861 eV energy without entropy = -101.29861483 energy(sigma->0) = -101.32481735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) : 0.8597329E-02 (-0.3047179E-02) number of electron 45.0000017 magnetization augmentation part 1.7667109 magnetization Broyden mixing: rms(total) = 0.18401E-01 rms(broyden)= 0.17438E-01 rms(prec ) = 0.25210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 3.4136 2.4241 1.3388 1.3388 1.2342 1.1326 0.9795 0.4933 0.4933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4139.68024735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.28485407 PAW double counting = 3801.75276436 -3791.40506905 entropy T*S EENTRO = -0.02530134 eigenvalues EBANDS = -540.16047423 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32932128 eV energy without entropy = -101.30401994 energy(sigma->0) = -101.32088750 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.8793208E-02 (-0.7931422E-03) number of electron 45.0000017 magnetization augmentation part 1.7711619 magnetization Broyden mixing: rms(total) = 0.37878E-01 rms(broyden)= 0.37803E-01 rms(prec ) = 0.45264E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4940 4.0654 2.4716 1.9403 1.5034 1.1205 1.1205 0.9041 0.9041 0.4552 0.4552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4142.45724239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.31129655 PAW double counting = 3799.73826600 -3789.38673729 entropy T*S EENTRO = -0.02485118 eigenvalues EBANDS = -537.42299844 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33811449 eV energy without entropy = -101.31326331 energy(sigma->0) = -101.32983076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.3056496E-02 (-0.1335826E-02) number of electron 45.0000018 magnetization augmentation part 1.7601163 magnetization Broyden mixing: rms(total) = 0.17466E-01 rms(broyden)= 0.17157E-01 rms(prec ) = 0.20900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4827 4.2281 2.5084 1.5990 1.5990 1.3018 1.0776 1.0776 1.0817 0.9264 0.4551 0.4551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4144.56130609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.32164232 PAW double counting = 3799.76571851 -3789.41352479 entropy T*S EENTRO = -0.02863080 eigenvalues EBANDS = -535.32922238 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34117099 eV energy without entropy = -101.31254019 energy(sigma->0) = -101.33162739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) :-0.4493845E-02 (-0.1350617E-03) number of electron 45.0000018 magnetization augmentation part 1.7600041 magnetization Broyden mixing: rms(total) = 0.18111E-01 rms(broyden)= 0.18097E-01 rms(prec ) = 0.21755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5753 5.4314 2.7087 2.2891 1.4630 1.1675 1.1675 0.9352 0.9352 0.9471 0.9471 0.4556 0.4556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4145.04195137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.31899603 PAW double counting = 3799.26436989 -3788.91126558 entropy T*S EENTRO = -0.02966606 eigenvalues EBANDS = -534.85030000 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34566483 eV energy without entropy = -101.31599877 energy(sigma->0) = -101.33577615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 66 total energy-change (2. order) :-0.2299121E-02 (-0.2360086E-04) number of electron 45.0000018 magnetization augmentation part 1.7612191 magnetization Broyden mixing: rms(total) = 0.11910E-01 rms(broyden)= 0.11907E-01 rms(prec ) = 0.14364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6405 5.9770 3.0516 2.2518 1.5072 1.5072 1.0149 1.0149 1.1343 1.1343 0.9625 0.8601 0.4556 0.4556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4145.38915722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.31659262 PAW double counting = 3799.77283722 -3789.41904791 entropy T*S EENTRO = -0.02852907 eigenvalues EBANDS = -534.50481185 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34796395 eV energy without entropy = -101.31943489 energy(sigma->0) = -101.33845426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) :-0.3720888E-02 (-0.4448399E-04) number of electron 45.0000018 magnetization augmentation part 1.7616986 magnetization Broyden mixing: rms(total) = 0.79924E-02 rms(broyden)= 0.79865E-02 rms(prec ) = 0.96608E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7383 6.9184 3.5436 2.2562 2.2562 1.3965 1.0039 1.0039 1.0972 1.0972 1.0729 0.8897 0.8897 0.4556 0.4556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4145.69261431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.31210010 PAW double counting = 3800.82199980 -3790.46790962 entropy T*S EENTRO = -0.02769618 eigenvalues EBANDS = -534.20171690 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35168484 eV energy without entropy = -101.32398867 energy(sigma->0) = -101.34245278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) :-0.2037783E-02 (-0.4337489E-04) number of electron 45.0000017 magnetization augmentation part 1.7636541 magnetization Broyden mixing: rms(total) = 0.24206E-02 rms(broyden)= 0.23009E-02 rms(prec ) = 0.27692E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8325 7.3989 4.0536 2.5850 2.2688 1.6879 1.0457 1.0457 1.2884 1.2884 1.0453 1.0453 0.9120 0.9120 0.4556 0.4556 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4145.69612592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.30672548 PAW double counting = 3801.18574266 -3790.83136594 entropy T*S EENTRO = -0.02644411 eigenvalues EBANDS = -534.19640705 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35372262 eV energy without entropy = -101.32727852 energy(sigma->0) = -101.34490792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.9740922E-03 (-0.8893723E-05) number of electron 45.0000017 magnetization augmentation part 1.7640402 magnetization Broyden mixing: rms(total) = 0.37527E-02 rms(broyden)= 0.37424E-02 rms(prec ) = 0.44581E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8639 7.9230 4.6298 2.5158 2.5158 0.4556 0.4556 1.0436 1.0436 1.6038 1.5341 0.9943 0.9943 1.1324 1.1324 1.0041 0.8446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4145.73348864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.30636324 PAW double counting = 3800.98442682 -3790.63023533 entropy T*S EENTRO = -0.02642376 eigenvalues EBANDS = -534.15949131 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35469672 eV energy without entropy = -101.32827295 energy(sigma->0) = -101.34588880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.3318126E-03 (-0.2630200E-05) number of electron 45.0000017 magnetization augmentation part 1.7636931 magnetization Broyden mixing: rms(total) = 0.20398E-02 rms(broyden)= 0.20389E-02 rms(prec ) = 0.24482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9004 8.3013 4.8698 2.5988 2.5988 1.7349 1.7349 0.4556 0.4556 1.0493 1.0493 1.2628 1.2628 1.0629 1.0629 0.9428 0.9428 0.9220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4145.74183352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.30536719 PAW double counting = 3800.69093783 -3790.33692790 entropy T*S EENTRO = -0.02666992 eigenvalues EBANDS = -534.15005447 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35502853 eV energy without entropy = -101.32835861 energy(sigma->0) = -101.34613856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.1830056E-03 (-0.4546309E-05) number of electron 45.0000017 magnetization augmentation part 1.7629519 magnetization Broyden mixing: rms(total) = 0.17629E-02 rms(broyden)= 0.17423E-02 rms(prec ) = 0.20713E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9076 8.3124 5.2249 2.6384 2.6384 1.8539 1.8539 0.4556 0.4556 1.0504 1.0504 1.5020 1.2012 1.2012 1.0632 1.0632 0.9676 0.9025 0.9025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4145.78606198 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.30555750 PAW double counting = 3800.63665277 -3790.28263691 entropy T*S EENTRO = -0.02713794 eigenvalues EBANDS = -534.10573722 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35521153 eV energy without entropy = -101.32807359 energy(sigma->0) = -101.34616555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.8944625E-04 (-0.7545506E-06) number of electron 45.0000017 magnetization augmentation part 1.7632159 magnetization Broyden mixing: rms(total) = 0.30208E-03 rms(broyden)= 0.29841E-03 rms(prec ) = 0.35968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9507 8.4995 5.7527 3.2999 2.5643 2.2533 0.4556 0.4556 1.5991 1.5991 1.0475 1.0475 1.2417 1.2417 1.1300 1.1300 1.0197 0.9401 0.9401 0.8466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4145.78324496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.30543581 PAW double counting = 3800.63511416 -3790.28115137 entropy T*S EENTRO = -0.02689946 eigenvalues EBANDS = -534.10870741 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35530098 eV energy without entropy = -101.32840152 energy(sigma->0) = -101.34633449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.5146210E-04 (-0.2727660E-06) number of electron 45.0000017 magnetization augmentation part 1.7633189 magnetization Broyden mixing: rms(total) = 0.22943E-03 rms(broyden)= 0.22620E-03 rms(prec ) = 0.27089E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9415 8.6983 5.7650 3.5861 2.5682 2.2805 0.4556 0.4556 1.6024 1.6024 1.5497 1.0491 1.0491 1.1956 1.1956 1.0246 1.0246 1.0094 1.0094 0.8546 0.8546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4145.78542572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.30528702 PAW double counting = 3800.61331607 -3790.25930832 entropy T*S EENTRO = -0.02684473 eigenvalues EBANDS = -534.10652902 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35535244 eV energy without entropy = -101.32850771 energy(sigma->0) = -101.34640420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.2249433E-04 (-0.7752712E-07) number of electron 45.0000017 magnetization augmentation part 1.7632518 magnetization Broyden mixing: rms(total) = 0.17464E-03 rms(broyden)= 0.17370E-03 rms(prec ) = 0.21046E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9850 8.7613 6.1926 3.9656 2.7481 2.4313 2.0087 0.4556 0.4556 1.5409 1.5409 1.0464 1.0464 1.2679 1.2679 1.1210 1.1210 1.0094 1.0094 0.9217 0.9217 0.8520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4145.79256646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.30531554 PAW double counting = 3800.61802863 -3790.26401052 entropy T*S EENTRO = -0.02689607 eigenvalues EBANDS = -534.09939831 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35537494 eV energy without entropy = -101.32847887 energy(sigma->0) = -101.34640958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.1292245E-04 (-0.4052982E-07) number of electron 45.0000017 magnetization augmentation part 1.7633036 magnetization Broyden mixing: rms(total) = 0.13379E-03 rms(broyden)= 0.13279E-03 rms(prec ) = 0.15865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0156 8.8113 6.6856 4.3756 2.8938 2.4207 2.0270 1.7267 1.7267 0.4556 0.4556 1.5630 1.0476 1.0476 1.1806 1.1806 1.0461 1.0461 0.9824 0.9824 0.8781 0.9051 0.9051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4145.79291119 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.30532292 PAW double counting = 3800.63511476 -3790.28110761 entropy T*S EENTRO = -0.02685430 eigenvalues EBANDS = -534.09910471 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35538786 eV energy without entropy = -101.32853356 energy(sigma->0) = -101.34643643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 60 total energy-change (2. order) :-0.5733253E-05 (-0.8310373E-08) number of electron 45.0000017 magnetization augmentation part 1.7633036 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2708.89538555 -Hartree energ DENC = -4145.79419981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 139.30532877 PAW double counting = 3800.62820412 -3790.27419917 entropy T*S EENTRO = -0.02686568 eigenvalues EBANDS = -534.09781409 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35539359 eV energy without entropy = -101.32852791 energy(sigma->0) = -101.34643837 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7215 0.6991 0.5201 (the norm of the test charge is 1.0000) 1 -93.2321 2 -80.0310 3 -80.1734 4 -59.2826 5 -57.8919 6 -59.4313 7 -57.7134 8 -41.5480 9 -41.5308 10 -41.5799 11 -41.6460 12 -41.6759 13 -41.7056 14 -41.7856 15 -41.7647 16 -41.8084 17 -41.5867 18 -41.5374 19 -41.6124 20 -41.9120 E-fermi : -5.9961 XC(G=0): -0.6026 alpha+bet : -0.2554 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.0999 2.00000 2 -24.6220 2.00000 3 -17.4624 2.00000 4 -16.7152 2.00000 5 -16.4640 2.00000 6 -16.3233 2.00000 7 -12.6437 2.00000 8 -11.6287 2.00000 9 -10.8286 2.00000 10 -10.7420 2.00000 11 -10.4385 2.00000 12 -10.3364 2.00000 13 -9.8870 2.00000 14 -9.5178 2.00000 15 -9.3122 2.00000 16 -9.1883 2.00000 17 -8.7066 2.00000 18 -7.6857 2.00000 19 -7.3397 2.00000 20 -6.5648 2.00044 21 -6.3577 2.02824 22 -6.1816 2.03172 23 -5.9890 0.93961 24 -0.5105 0.00000 25 -0.0811 0.00000 26 -0.0083 0.00000 27 0.2241 0.00000 28 0.3462 0.00000 29 0.3724 0.00000 30 0.4397 0.00000 31 0.5534 0.00000 32 0.7123 0.00000 33 0.7686 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 19.584 27.330 -0.005 0.007 0.006 -0.010 0.014 0.011 27.330 38.145 -0.007 0.010 0.008 -0.013 0.019 0.015 -0.005 -0.007 4.352 -0.000 0.001 8.118 -0.001 0.003 0.007 0.010 -0.000 4.348 0.001 -0.001 8.110 0.002 0.006 0.008 0.001 0.001 4.350 0.003 0.002 8.114 -0.010 -0.013 8.118 -0.001 0.003 15.154 -0.001 0.005 0.014 0.019 -0.001 8.110 0.002 -0.001 15.139 0.004 0.011 0.015 0.003 0.002 8.114 0.005 0.004 15.147 total augmentation occupancy for first ion, spin component: 1 10.361 -5.135 -0.960 0.633 0.811 0.411 -0.272 -0.357 -5.135 2.722 0.703 -0.499 -0.627 -0.278 0.194 0.251 -0.960 0.703 5.374 -0.030 0.318 -1.732 0.031 -0.190 0.633 -0.499 -0.030 4.505 0.214 0.031 -1.240 -0.131 0.811 -0.627 0.318 0.214 4.911 -0.191 -0.132 -1.504 0.411 -0.278 -1.732 0.031 -0.191 0.580 -0.015 0.088 -0.272 0.194 0.031 -1.240 -0.132 -0.015 0.359 0.060 -0.357 0.251 -0.190 -0.131 -1.504 0.088 0.060 0.482 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 1.68551 1.68551 1.68551 Ewald 670.31862 1116.22855 922.34772 96.68698 -263.29404 -99.68896 Hartree 1102.56508 1595.28295 1447.96585 87.44533 -194.65325 -74.87568 E(xc) -172.92538 -173.01155 -173.20731 0.03902 -0.15208 -0.06625 Local -2210.25240 -3151.86249 -2822.25320 -181.56026 450.09306 172.65659 n-local -65.53825 -67.66703 -65.42489 -1.51147 -1.26888 -1.60044 augment 8.01767 8.52365 8.45984 0.20003 0.50267 0.43561 Kinetic 663.99384 669.56851 679.50708 -1.71223 8.70424 2.94370 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.1353146 -1.2519055 -0.9193930 -0.4125904 -0.0682832 -0.1954121 in kB -0.7602562 -0.4457277 -0.3273401 -0.1468984 -0.0243115 -0.0695744 external PRESSURE = -0.5111080 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 4500.00 direct lattice vectors reciprocal lattice vectors 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667 length of vectors 20.000000000 15.000000000 15.000000000 0.050000000 0.066666667 0.066666667 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.637E+02 -.594E+02 0.438E+02 -.655E+02 0.606E+02 -.461E+02 0.229E+01 -.109E+01 0.225E+01 -.623E-03 0.318E-05 -.313E-03 -.773E+02 -.183E+03 -.105E+03 0.705E+02 0.211E+03 0.125E+03 0.648E+01 -.274E+02 -.193E+02 0.916E-03 0.133E-02 -.315E-04 0.420E+02 0.177E+03 0.990E+02 -.376E+02 -.192E+03 -.128E+03 -.445E+01 0.146E+02 0.293E+02 -.634E-03 -.714E-03 -.199E-03 -.217E+03 0.403E+02 0.117E+02 0.223E+03 -.431E+02 -.128E+02 -.571E+01 0.251E+01 0.979E+00 0.129E-02 0.145E-03 -.341E-04 0.111E+03 -.974E+02 -.419E+02 -.109E+03 0.959E+02 0.407E+02 -.261E+01 0.149E+01 0.137E+01 -.416E-03 0.291E-03 0.867E-04 0.602E+02 0.138E+03 -.154E+03 -.615E+02 -.141E+03 0.160E+03 0.139E+01 0.305E+01 -.542E+01 -.163E-03 -.297E-03 0.211E-03 0.256E+02 -.164E+02 0.151E+03 -.253E+02 0.157E+02 -.148E+03 -.135E+00 0.848E+00 -.310E+01 -.593E-04 0.115E-03 -.442E-03 -.359E+02 0.685E+02 -.422E+01 0.355E+02 -.741E+02 0.469E+01 0.374E+00 0.555E+01 -.392E+00 0.145E-03 -.164E-03 -.112E-04 -.537E+02 -.993E+01 0.602E+02 0.556E+02 0.111E+02 -.653E+02 -.189E+01 -.112E+01 0.509E+01 0.223E-03 0.157E-03 -.146E-03 -.708E+02 -.171E+02 -.424E+02 0.746E+02 0.189E+02 0.461E+02 -.386E+01 -.182E+01 -.369E+01 0.255E-03 0.189E-03 0.543E-04 0.748E+02 -.832E+01 0.180E+02 -.793E+02 0.755E+01 -.201E+02 0.470E+01 0.734E+00 0.217E+01 -.827E-04 0.327E-04 -.411E-05 0.279E+02 -.987E+01 -.686E+02 -.284E+02 0.896E+01 0.738E+02 0.560E+00 0.977E+00 -.521E+01 -.748E-04 0.472E-04 0.570E-04 0.808E+01 -.758E+02 -.197E+01 -.687E+01 0.812E+02 0.146E+01 -.108E+01 -.532E+01 0.512E+00 -.334E-04 0.107E-03 0.512E-05 0.128E+02 0.813E+02 -.865E+01 -.133E+02 -.873E+02 0.781E+01 0.445E+00 0.570E+01 0.682E+00 -.198E-04 -.951E-04 0.217E-04 -.364E+02 0.134E+02 -.682E+02 0.406E+02 -.124E+02 0.722E+02 -.396E+01 -.885E+00 -.394E+01 0.119E-04 -.659E-04 0.104E-03 0.671E+02 0.229E+01 -.448E+02 -.723E+02 -.352E+00 0.470E+02 0.492E+01 -.179E+01 -.214E+01 -.880E-04 -.180E-04 0.545E-04 -.627E+01 -.614E+02 0.444E+02 0.730E+01 0.665E+02 -.461E+02 -.102E+01 -.507E+01 0.147E+01 0.164E-04 0.901E-04 -.843E-04 -.355E+02 0.337E+02 0.572E+02 0.390E+02 -.368E+02 -.595E+02 -.355E+01 0.316E+01 0.244E+01 0.190E-04 -.684E-05 -.905E-04 0.603E+02 0.116E+02 0.475E+02 -.654E+02 -.129E+02 -.495E+02 0.496E+01 0.131E+01 0.186E+01 -.423E-04 0.837E-05 -.546E-04 -.180E+02 -.228E+02 0.244E+01 0.179E+02 0.228E+02 -.240E+01 0.210E-01 0.107E-01 -.113E-01 0.774E-04 0.886E-04 -.164E-04 ----------------------------------------------------------------------------------------------- 0.214E+01 0.458E+01 -.493E+01 -.284E-13 -.782E-13 -.728E-13 -.213E+01 -.460E+01 0.494E+01 0.719E-03 0.124E-02 -.832E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 7.95247 6.90834 7.21601 0.439608 0.049064 -0.035495 9.42791 7.44268 7.79172 -0.378184 0.298128 0.169913 7.74419 5.31106 7.57364 -0.060219 -0.292040 -0.106503 10.66468 6.81169 7.51429 0.281669 -0.329206 -0.167879 6.66494 7.99199 7.98761 -0.539560 -0.007884 0.221868 7.43426 4.70708 8.81204 0.039473 0.037743 0.193074 7.90301 6.98113 5.37357 0.195763 0.099931 -0.253888 10.58356 5.71496 7.59524 0.019165 -0.061908 0.077352 11.03147 7.03880 6.49894 -0.049991 0.075642 -0.016750 11.41531 7.16688 8.23539 -0.021429 0.014553 0.028993 5.67205 7.82460 7.51963 0.267618 -0.033489 0.091561 6.55320 7.78176 9.06485 0.022952 0.071700 -0.049575 6.88886 9.05953 7.87817 0.124014 0.087295 -0.002619 7.35112 3.62680 8.67577 0.002498 -0.261929 -0.152830 8.20570 4.88714 9.56980 0.238882 0.089833 0.130677 6.48201 5.06357 9.21852 -0.285388 0.150728 0.052253 8.11089 8.02003 5.08002 0.008916 0.050714 -0.167807 8.64129 6.32952 4.87665 -0.092113 0.049953 0.088416 6.90569 6.72018 5.00626 -0.135312 -0.071179 -0.125529 11.33310 9.88529 7.14744 -0.078362 -0.017652 0.024767 ----------------------------------------------------------------------------------- total drift: 0.008137 -0.016117 0.011432 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -101.3553935931 eV energy without entropy= -101.3285279132 energy(sigma->0) = -101.34643837 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.1 % volume of typ 2: 0.1 % volume of typ 3: 0.2 % volume of typ 4: 0.0 % total charge # of ion s p d tot ------------------------------------------ 1 0.678 0.979 0.333 1.990 2 1.240 2.930 0.012 4.182 3 1.237 2.944 0.012 4.194 4 0.666 1.455 0.042 2.163 5 0.671 1.508 0.017 2.195 6 0.667 1.465 0.042 2.174 7 0.672 1.516 0.017 2.205 8 0.167 0.002 0.000 0.169 9 0.167 0.002 0.000 0.169 10 0.167 0.002 0.000 0.169 11 0.160 0.002 0.000 0.162 12 0.161 0.002 0.000 0.163 13 0.162 0.002 0.000 0.164 14 0.169 0.002 0.000 0.171 15 0.168 0.002 0.000 0.170 16 0.169 0.002 0.000 0.171 17 0.162 0.002 0.000 0.164 18 0.161 0.002 0.000 0.163 19 0.163 0.002 0.000 0.165 20 0.096 0.000 0.000 0.096 -------------------------------------------------- tot 7.90 12.82 0.48 21.20 total amount of memory used by VASP MPI-rank0 254120. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1817. kBytes fftplans : 59758. kBytes grid : 148047. kBytes one-center: 61. kBytes wavefun : 14437. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 171.345 User time (sec): 157.119 System time (sec): 14.226 Elapsed time (sec): 172.541 Maximum memory used (kb): 838276. Average memory used (kb): N/A Minor page faults: 295470 Major page faults: 0 Voluntary context switches: 7677