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 00:43:11 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 0.406 0.463 0.513- 3 1.61 2 1.71 5 1.87 2 0.485 0.500 0.536- 4 1.41 1 1.71 3 0.399 0.358 0.534- 6 1.47 1 1.61 4 0.542 0.454 0.504- 10 1.10 9 1.11 8 1.11 2 1.41 5 0.336 0.537 0.549- 13 1.08 11 1.11 12 1.14 1 1.87 6 0.369 0.301 0.603- 16 1.10 14 1.11 15 1.11 3 1.47 7 0.408 0.502 0.334- 18 1.08 19 1.11 17 1.15 8 0.534 0.381 0.504- 4 1.11 9 0.557 0.476 0.436- 4 1.11 10 0.583 0.470 0.551- 4 1.10 11 0.300 0.523 0.494- 5 1.11 12 0.308 0.528 0.614- 5 1.14 13 0.352 0.605 0.542- 5 1.08 14 0.366 0.232 0.578- 6 1.11 15 0.401 0.302 0.663- 6 1.11 16 0.318 0.324 0.621- 6 1.10 17 0.411 0.553 0.276- 7 1.15 18 0.437 0.445 0.314- 7 1.08 19 0.354 0.486 0.339- 7 1.11 20 0.472 0.603 0.393- 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) 0.406357940 0.462703490 0.512519220 0.485170650 0.499776710 0.536195710 0.398793540 0.358092860 0.534454470 0.542028550 0.454488520 0.504265120 0.336355840 0.536807170 0.548542030 0.368945390 0.300792040 0.603122680 0.407570370 0.502498220 0.333734930 0.534269020 0.381077090 0.503700500 0.556698970 0.475858040 0.436280420 0.583069170 0.470001980 0.550776890 0.299807010 0.522861320 0.494381700 0.308364820 0.528058250 0.613796530 0.352377280 0.605498500 0.541673220 0.366101770 0.231581010 0.578070480 0.400694850 0.301690330 0.663477380 0.318474540 0.323593380 0.620854220 0.410695730 0.553010730 0.276168210 0.436555780 0.444952320 0.313516790 0.353705680 0.485863450 0.338946550 0.472007490 0.603177720 0.393145920 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) 0.40635794 0.46270349 0.51251922 0.48517065 0.49977671 0.53619571 0.39879354 0.35809286 0.53445447 0.54202855 0.45448852 0.50426512 0.33635584 0.53680717 0.54854203 0.36894539 0.30079204 0.60312268 0.40757037 0.50249822 0.33373493 0.53426902 0.38107709 0.50370050 0.55669897 0.47585804 0.43628042 0.58306917 0.47000198 0.55077689 0.29980701 0.52286132 0.49438170 0.30836482 0.52805825 0.61379653 0.35237728 0.60549850 0.54167322 0.36610177 0.23158101 0.57807048 0.40069485 0.30169033 0.66347738 0.31847454 0.32359338 0.62085422 0.41069573 0.55301073 0.27616821 0.43655578 0.44495232 0.31351679 0.35370568 0.48586345 0.33894655 0.47200749 0.60317772 0.39314592 position of ions in cartesian coordinates (Angst): 8.12715880 6.94055235 7.68778830 9.70341300 7.49665065 8.04293565 7.97587080 5.37139290 8.01681705 10.84057100 6.81732780 7.56397680 6.72711680 8.05210755 8.22813045 7.37890780 4.51188060 9.04684020 8.15140740 7.53747330 5.00602395 10.68538040 5.71615635 7.55550750 11.13397940 7.13787060 6.54420630 11.66138340 7.05002970 8.26165335 5.99614020 7.84291980 7.41572550 6.16729640 7.92087375 9.20694795 7.04754560 9.08247750 8.12509830 7.32203540 3.47371515 8.67105720 8.01389700 4.52535495 9.95216070 6.36949080 4.85390070 9.31281330 8.21391460 8.29516095 4.14252315 8.73111560 6.67428480 4.70275185 7.07411360 7.28795175 5.08419825 9.44014980 9.04766580 5.89718880 -------------------------------------------------------------------------------------------------------- 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 254121. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1818. 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 1496 Maximum index for augmentation-charges 1527 (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) : 0.3436758E+03 (-0.9507045E+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 = 2494.55779652 -Hartree energ DENC = -3733.93516058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.24898849 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = 0.00819454 eigenvalues EBANDS = -275.81566213 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 343.67582962 eV energy without entropy = 343.66763509 energy(sigma->0) = 343.67309811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 114 total energy-change (2. order) :-0.2872248E+03 (-0.2787937E+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 = 2494.55779652 -Hartree energ DENC = -3733.93516058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.24898849 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.04150351 eigenvalues EBANDS = -562.99077106 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 56.45102265 eV energy without entropy = 56.49252615 energy(sigma->0) = 56.46485715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) :-0.1460718E+03 (-0.1449358E+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 = 2494.55779652 -Hartree energ DENC = -3733.93516058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.24898849 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -709.04767141 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.62079316 eV energy without entropy = -89.56437420 energy(sigma->0) = -89.60198684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.2013225E+02 (-0.2007266E+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 = 2494.55779652 -Hartree energ DENC = -3733.93516058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.24898849 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -729.17991763 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -109.75303937 eV energy without entropy = -109.69662041 energy(sigma->0) = -109.73423305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) :-0.5529365E+00 (-0.5523498E+00) number of electron 44.9999995 magnetization augmentation part 2.0997239 magnetization Broyden mixing: rms(total) = 0.18644E+01 rms(broyden)= 0.18628E+01 rms(prec ) = 0.20447E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3733.93516058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 127.24898849 PAW double counting = 1243.05329558 -1231.45038952 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -729.73285414 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -110.30597589 eV energy without entropy = -110.24955693 energy(sigma->0) = -110.28716957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 81 total energy-change (2. order) : 0.9718261E+01 (-0.3282699E+01) number of electron 44.9999995 magnetization augmentation part 1.7617777 magnetization Broyden mixing: rms(total) = 0.93500E+00 rms(broyden)= 0.93466E+00 rms(prec ) = 0.98897E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 1.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3824.14432998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 132.62968502 PAW double counting = 1996.18063927 -1985.56359296 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -634.20026088 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.58771526 eV energy without entropy = -100.53129630 energy(sigma->0) = -100.56890894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) : 0.1253081E+01 (-0.2949667E+00) number of electron 44.9999995 magnetization augmentation part 1.7317691 magnetization Broyden mixing: rms(total) = 0.46842E+00 rms(broyden)= 0.46835E+00 rms(prec ) = 0.49947E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3677 1.0559 1.6796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3859.83676357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 134.77899894 PAW double counting = 2712.77810354 -2702.29216677 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -599.27295075 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.33463433 eV energy without entropy = -99.27821537 energy(sigma->0) = -99.31582801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) : 0.4638522E+00 (-0.5358757E-01) number of electron 44.9999995 magnetization augmentation part 1.7330701 magnetization Broyden mixing: rms(total) = 0.15929E+00 rms(broyden)= 0.15926E+00 rms(prec ) = 0.18113E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 2.2721 0.9327 1.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3883.64463080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 136.33016200 PAW double counting = 3176.99541164 -3166.53144397 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -576.53042530 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.87078216 eV energy without entropy = -98.81436320 energy(sigma->0) = -98.85197584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 96 total energy-change (2. order) : 0.1156872E+00 (-0.1231654E-01) number of electron 44.9999996 magnetization augmentation part 1.7290837 magnetization Broyden mixing: rms(total) = 0.45249E-01 rms(broyden)= 0.45231E-01 rms(prec ) = 0.67810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4307 2.2195 1.5548 0.9742 0.9742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3898.95644242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.15354798 PAW double counting = 3387.81760950 -3377.36464222 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -561.91531210 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.75509500 eV energy without entropy = -98.69867604 energy(sigma->0) = -98.73628868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 105 total energy-change (2. order) : 0.2124676E-01 (-0.2400941E-02) number of electron 44.9999995 magnetization augmentation part 1.7242519 magnetization Broyden mixing: rms(total) = 0.29560E-01 rms(broyden)= 0.29550E-01 rms(prec ) = 0.48075E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4461 2.1100 1.8665 0.8952 1.1795 1.1795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3904.54451497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.30542715 PAW double counting = 3381.50629003 -3371.04302776 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -556.46816696 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.73384824 eV energy without entropy = -98.67742928 energy(sigma->0) = -98.71504192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) : 0.1046697E-01 (-0.9685833E-03) number of electron 44.9999995 magnetization augmentation part 1.7271988 magnetization Broyden mixing: rms(total) = 0.16485E-01 rms(broyden)= 0.16479E-01 rms(prec ) = 0.31926E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5283 2.5237 2.5237 1.1817 0.9650 0.9878 0.9878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3909.35321958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.39562203 PAW double counting = 3375.31366054 -3364.83199124 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -551.75759729 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.72338127 eV energy without entropy = -98.66696232 energy(sigma->0) = -98.70457495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) : 0.5096551E-02 (-0.7192065E-03) number of electron 44.9999995 magnetization augmentation part 1.7258011 magnetization Broyden mixing: rms(total) = 0.10686E-01 rms(broyden)= 0.10683E-01 rms(prec ) = 0.20368E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5776 3.1845 2.4541 1.2061 1.2061 1.1832 0.9046 0.9046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3914.83088832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.50788505 PAW double counting = 3365.76483538 -3355.27965707 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -546.39060404 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.71828472 eV energy without entropy = -98.66186576 energy(sigma->0) = -98.69947840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.3627079E-02 (-0.6087011E-03) number of electron 44.9999995 magnetization augmentation part 1.7228722 magnetization Broyden mixing: rms(total) = 0.87353E-02 rms(broyden)= 0.87285E-02 rms(prec ) = 0.13937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6811 3.7974 2.5314 1.9439 1.3107 0.9158 0.9158 1.0169 1.0169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3918.65900995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.57406247 PAW double counting = 3361.83344802 -3351.35010193 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -542.63045468 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.72191180 eV energy without entropy = -98.66549284 energy(sigma->0) = -98.70310548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.8386620E-02 (-0.2995086E-03) number of electron 44.9999995 magnetization augmentation part 1.7244911 magnetization Broyden mixing: rms(total) = 0.47523E-02 rms(broyden)= 0.47488E-02 rms(prec ) = 0.78182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7214 4.5814 2.3957 2.1570 1.2424 1.2424 0.9271 0.9271 1.0097 1.0097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3920.51436182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.57067956 PAW double counting = 3359.47631870 -3348.98719037 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -540.78588878 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.73029842 eV energy without entropy = -98.67387946 energy(sigma->0) = -98.71149210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) :-0.5309368E-02 (-0.8890199E-04) number of electron 44.9999995 magnetization augmentation part 1.7243848 magnetization Broyden mixing: rms(total) = 0.32445E-02 rms(broyden)= 0.32435E-02 rms(prec ) = 0.53499E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8768 5.8934 2.8353 2.2862 1.4720 1.1956 1.1956 0.9369 0.9369 1.0081 1.0081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3921.46072040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.57714393 PAW double counting = 3360.79273110 -3350.30372093 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -539.85118576 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.73560779 eV energy without entropy = -98.67918883 energy(sigma->0) = -98.71680147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.6204021E-02 (-0.7787032E-04) number of electron 44.9999995 magnetization augmentation part 1.7240153 magnetization Broyden mixing: rms(total) = 0.16529E-02 rms(broyden)= 0.16523E-02 rms(prec ) = 0.28505E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8999 6.2053 3.2276 2.3347 1.7756 1.2307 1.2307 1.0511 0.9334 0.9334 0.9881 0.9881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3921.97068199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.56758344 PAW double counting = 3361.75805729 -3351.26892833 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -539.33798650 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.74181181 eV energy without entropy = -98.68539285 energy(sigma->0) = -98.72300549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 87 total energy-change (2. order) :-0.3060084E-02 (-0.3440565E-04) number of electron 44.9999995 magnetization augmentation part 1.7237708 magnetization Broyden mixing: rms(total) = 0.14328E-02 rms(broyden)= 0.14324E-02 rms(prec ) = 0.20740E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9913 7.2481 3.5160 2.2483 2.2483 1.3963 1.0205 1.0205 1.1595 1.1595 0.9763 0.9510 0.9510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3922.14193049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.56492741 PAW double counting = 3363.05339641 -3352.56460336 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -539.16680616 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.74487190 eV energy without entropy = -98.68845294 energy(sigma->0) = -98.72606558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 81 total energy-change (2. order) :-0.1929204E-02 (-0.2063098E-04) number of electron 44.9999995 magnetization augmentation part 1.7239368 magnetization Broyden mixing: rms(total) = 0.60512E-03 rms(broyden)= 0.60480E-03 rms(prec ) = 0.10235E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0096 7.4140 4.1115 2.4068 2.4068 1.5126 1.0139 1.0139 1.1933 1.1933 0.9364 0.9364 0.9927 0.9927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3922.17624187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.55952844 PAW double counting = 3362.77926403 -3352.29033197 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -539.12916400 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.74680110 eV energy without entropy = -98.69038214 energy(sigma->0) = -98.72799478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 78 total energy-change (2. order) :-0.7127770E-03 (-0.5660958E-05) number of electron 44.9999995 magnetization augmentation part 1.7239871 magnetization Broyden mixing: rms(total) = 0.59455E-03 rms(broyden)= 0.59432E-03 rms(prec ) = 0.81094E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0298 7.7654 4.4818 2.5370 2.5370 1.5345 1.5345 1.0293 1.0293 1.2137 1.0141 1.0141 0.9494 0.9494 0.8280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3922.16608518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.55805542 PAW double counting = 3362.80883186 -3352.31984839 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -539.13861186 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.74751388 eV energy without entropy = -98.69109492 energy(sigma->0) = -98.72870756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 63 total energy-change (2. order) :-0.3689115E-03 (-0.2077608E-05) number of electron 44.9999995 magnetization augmentation part 1.7239431 magnetization Broyden mixing: rms(total) = 0.27146E-03 rms(broyden)= 0.27129E-03 rms(prec ) = 0.44016E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0704 8.1241 5.1133 2.8420 2.4097 1.6995 1.6995 1.0472 1.0472 1.2571 0.9256 0.9256 1.0038 1.0038 0.9790 0.9790 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3922.16855740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.55763501 PAW double counting = 3362.53632686 -3352.04738611 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -539.13604543 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.74788279 eV energy without entropy = -98.69146383 energy(sigma->0) = -98.72907647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 69 total energy-change (2. order) :-0.1872633E-03 (-0.1010825E-05) number of electron 44.9999995 magnetization augmentation part 1.7239137 magnetization Broyden mixing: rms(total) = 0.17854E-03 rms(broyden)= 0.17846E-03 rms(prec ) = 0.29064E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1108 8.2272 5.6381 3.0338 2.4601 2.2423 1.4969 1.4969 1.0609 1.0609 1.0431 1.0431 1.1128 1.0569 1.0093 0.8950 0.8950 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3922.17216933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.55742748 PAW double counting = 3362.44888224 -3351.95994173 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -539.13241299 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.74807005 eV energy without entropy = -98.69165109 energy(sigma->0) = -98.72926373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 69 total energy-change (2. order) :-0.1303588E-03 (-0.5522343E-06) number of electron 44.9999995 magnetization augmentation part 1.7239014 magnetization Broyden mixing: rms(total) = 0.12057E-03 rms(broyden)= 0.12048E-03 rms(prec ) = 0.17355E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1407 8.4584 6.0065 3.4759 2.6315 2.2280 1.7683 1.3817 1.3817 1.1195 1.1195 1.0386 1.0386 0.9978 0.9978 0.9053 0.9053 0.9374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3922.18057190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.55738993 PAW double counting = 3362.41006754 -3351.92115948 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -539.12407077 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.74820041 eV energy without entropy = -98.69178145 energy(sigma->0) = -98.72939409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 69 total energy-change (2. order) :-0.4342854E-04 (-0.1552865E-06) number of electron 44.9999995 magnetization augmentation part 1.7239027 magnetization Broyden mixing: rms(total) = 0.75702E-04 rms(broyden)= 0.75687E-04 rms(prec ) = 0.10543E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1718 8.5601 6.3700 3.9720 2.7020 2.4375 1.9580 1.3943 1.2739 1.2739 1.0712 1.0712 1.1019 1.1019 1.0463 1.0463 0.8966 0.8966 0.9191 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3922.17850777 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.55710918 PAW double counting = 3362.39160151 -3351.90265076 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -539.12594027 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.74824384 eV energy without entropy = -98.69182488 energy(sigma->0) = -98.72943752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 69 total energy-change (2. order) :-0.2032713E-04 (-0.6706222E-07) number of electron 44.9999995 magnetization augmentation part 1.7239154 magnetization Broyden mixing: rms(total) = 0.65795E-04 rms(broyden)= 0.65754E-04 rms(prec ) = 0.81030E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1675 8.6986 6.5126 4.3113 2.8537 2.3718 1.9896 1.6066 1.1975 1.1975 1.0487 1.0487 1.2708 1.2708 1.0112 1.0112 1.0526 0.9076 0.9076 0.9133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3922.18043997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.55709360 PAW double counting = 3362.43605712 -3351.94709963 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -539.12401956 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.74826417 eV energy without entropy = -98.69184521 energy(sigma->0) = -98.72945785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 69 total energy-change (2. order) :-0.7511766E-05 (-0.2755935E-07) number of electron 44.9999995 magnetization augmentation part 1.7239154 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 1.68550828 Ewald energy TEWEN = 2494.55779652 -Hartree energ DENC = -3922.18170172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 137.55709535 PAW double counting = 3362.43150466 -3351.94257158 entropy T*S EENTRO = -0.05641896 eigenvalues EBANDS = -539.12274266 atomic energy EATOM = 1718.32325843 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.74827168 eV energy without entropy = -98.69185272 energy(sigma->0) = -98.72946536 -------------------------------------------------------------------------------------------------------- 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 -94.4486 2 -80.3218 3 -81.0100 4 -59.2903 5 -58.6590 6 -60.2220 7 -58.1836 8 -41.5219 9 -41.3640 10 -41.5554 11 -42.2129 12 -42.0584 13 -42.2677 14 -42.3583 15 -42.3582 16 -42.4882 17 -40.8455 18 -41.3178 19 -41.2529 20 -39.0074 E-fermi : -3.1457 XC(G=0): -0.6173 alpha+bet : -0.2554 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4939 2.00000 2 -24.8711 2.00000 3 -17.7711 2.00000 4 -17.3383 2.00000 5 -16.3364 2.00000 6 -15.8446 2.00000 7 -13.1568 2.00000 8 -11.8312 2.00000 9 -11.2326 2.00000 10 -11.1732 2.00000 11 -10.5253 2.00000 12 -10.4713 2.00000 13 -10.2759 2.00000 14 -10.0204 2.00000 15 -9.0770 2.00000 16 -9.0484 2.00000 17 -8.7097 2.00000 18 -7.8396 2.00000 19 -7.5488 2.00000 20 -7.2156 2.00000 21 -6.5665 2.00000 22 -5.6407 2.00000 23 -3.1457 1.00000 24 -1.9386 -0.00000 25 -0.7105 -0.00000 26 -0.1651 -0.00000 27 -0.0397 -0.00000 28 0.0901 -0.00000 29 0.1617 -0.00000 30 0.3109 -0.00000 31 0.4002 -0.00000 32 0.4437 -0.00000 33 0.7015 -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 19.699 27.492 -0.009 -0.005 0.001 -0.017 -0.009 0.003 27.492 38.372 -0.013 -0.007 0.002 -0.024 -0.013 0.004 -0.009 -0.013 4.361 0.001 0.001 8.137 0.001 0.001 -0.005 -0.007 0.001 4.357 0.001 0.001 8.130 0.002 0.001 0.002 0.001 0.001 4.356 0.001 0.002 8.128 -0.017 -0.024 8.137 0.001 0.001 15.191 0.002 0.002 -0.009 -0.013 0.001 8.130 0.002 0.002 15.179 0.004 0.003 0.004 0.001 0.002 8.128 0.002 0.004 15.174 total augmentation occupancy for first ion, spin component: 1 8.797 -4.385 -1.742 1.657 0.578 0.708 -0.549 -0.267 -4.385 2.481 1.213 -0.984 -0.498 -0.460 0.278 0.198 -1.742 1.213 5.574 -0.316 0.224 -1.809 0.116 -0.146 1.657 -0.984 -0.316 1.962 -0.040 0.120 -0.429 -0.026 0.578 -0.498 0.224 -0.040 4.629 -0.146 -0.024 -1.376 0.708 -0.460 -1.809 0.120 -0.146 0.611 -0.045 0.069 -0.549 0.278 0.116 -0.429 -0.024 -0.045 0.118 0.017 -0.267 0.198 -0.146 -0.026 -1.376 0.069 0.017 0.432 ------------------------ 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 608.04335 1096.72898 789.78491 82.74448 -350.38230 -226.48151 Hartree 1003.53126 1531.62726 1387.02441 72.29898 -274.17472 -147.92194 E(xc) -171.05238 -171.13323 -171.25340 0.12952 -0.23476 -0.23302 Local -2048.43112 -3066.11007 -2628.86275 -152.45335 619.38688 364.57733 n-local -62.42541 -64.04504 -68.77245 -0.81245 -1.56050 -2.74254 augment 7.77410 8.19709 8.94449 -0.03051 0.43072 0.75376 Kinetic 654.98409 658.83063 671.88297 -4.81317 8.77925 12.86725 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.8905935 -4.2188759 -9.5663174 -2.9364998 2.2445754 0.8193347 in kB -2.0972834 -1.5020861 -3.4059860 -1.0455096 0.7991573 0.2917154 external PRESSURE = -2.3351185 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 ----------------------------------------------------------------------------------------------- 0.626E+02 -.610E+02 0.481E+02 -.642E+02 0.618E+02 -.446E+02 0.334E+01 0.100E+01 -.437E+01 -.319E-03 -.100E-03 -.564E-04 -.716E+02 -.175E+03 -.117E+03 0.678E+02 0.205E+03 0.135E+03 0.169E+01 -.304E+02 -.186E+02 0.541E-03 -.578E-03 -.355E-03 0.798E+01 0.140E+03 0.643E+02 0.483E+01 -.154E+03 -.827E+02 -.133E+02 0.120E+02 0.189E+02 -.258E-03 -.351E-03 0.307E-03 -.206E+03 0.495E+02 0.376E+02 0.212E+03 -.527E+02 -.404E+02 -.569E+01 0.260E+01 0.269E+01 0.392E-03 -.311E-03 -.213E-03 0.101E+03 -.807E+02 -.465E+02 -.997E+02 0.801E+02 0.478E+02 -.172E+01 -.549E-01 -.968E+00 -.636E-04 -.962E-04 0.203E-04 0.766E+02 0.140E+03 -.113E+03 -.791E+02 -.144E+03 0.118E+03 0.288E+01 0.464E+01 -.507E+01 0.454E-04 0.449E-04 -.303E-04 0.718E+01 -.396E+02 0.846E+02 -.643E+01 0.407E+02 -.844E+02 -.121E+01 -.363E+00 -.458E+00 -.477E-04 0.186E-05 0.281E-04 -.300E+02 0.688E+02 0.533E+01 0.294E+02 -.739E+02 -.537E+01 0.708E+00 0.539E+01 0.491E-01 0.319E-04 0.725E-04 -.122E-04 -.482E+02 -.135E+02 0.607E+02 0.495E+02 0.153E+02 -.657E+02 -.149E+01 -.161E+01 0.509E+01 -.112E-04 -.634E-04 0.703E-04 -.743E+02 -.960E+01 -.381E+02 0.785E+02 0.107E+02 0.415E+02 -.417E+01 -.120E+01 -.355E+01 -.341E-04 -.585E-04 -.700E-04 0.627E+02 -.539E+01 0.355E+02 -.661E+02 0.473E+01 -.391E+02 0.347E+01 0.929E+00 0.382E+01 0.188E-04 -.375E-05 0.373E-04 0.454E+02 -.955E+01 -.557E+02 -.471E+02 0.896E+01 0.591E+02 0.251E+01 0.488E+00 -.423E+01 0.185E-04 0.164E-05 -.618E-04 0.280E+01 -.729E+02 -.336E+01 -.984E+00 0.788E+02 0.275E+01 -.169E+01 -.548E+01 0.551E+00 -.402E-04 -.736E-04 0.109E-04 0.132E+02 0.766E+02 0.819E+01 -.134E+02 -.816E+02 -.102E+02 0.301E+00 0.531E+01 0.186E+01 0.120E-04 0.799E-04 0.247E-04 -.258E+02 0.208E+02 -.688E+02 0.289E+02 -.207E+02 0.732E+02 -.320E+01 -.276E-01 -.459E+01 -.151E-04 -.360E-05 -.352E-04 0.706E+02 0.328E+01 -.313E+02 -.758E+02 -.148E+01 0.327E+02 0.524E+01 -.171E+01 -.142E+01 0.488E-04 -.542E-05 -.231E-04 -.531E-01 -.384E+02 0.546E+02 0.500E+00 0.410E+02 -.567E+02 -.262E+00 -.311E+01 0.363E+01 -.135E-04 -.110E-04 0.152E-04 -.272E+02 0.414E+02 0.415E+02 0.306E+02 -.463E+02 -.430E+02 -.310E+01 0.453E+01 0.164E+01 0.331E-05 -.217E-04 0.212E-05 0.591E+02 0.717E+01 0.226E+02 -.640E+02 -.834E+01 -.222E+02 0.512E+01 0.114E+01 -.328E+00 -.215E-04 -.602E-05 0.575E-05 -.151E+02 -.360E+02 0.162E+02 0.146E+02 0.355E+02 -.164E+02 -.109E+00 -.121E+00 -.696E-01 -.228E-04 -.338E-04 -.184E-04 ----------------------------------------------------------------------------------------------- 0.107E+02 0.604E+01 0.540E+01 -.586E-13 0.924E-13 -.355E-14 -.106E+02 -.604E+01 -.540E+01 0.264E-03 -.152E-02 -.353E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 8.12716 6.94055 7.68779 1.823160 1.797579 -0.833274 9.70341 7.49665 8.04294 -2.118295 -0.232127 0.133706 7.97587 5.37139 8.01682 -0.440977 -1.327073 0.499308 10.84057 6.81733 7.56398 0.600751 -0.594341 -0.013489 6.72712 8.05211 8.22813 -0.797740 -0.637630 0.338446 7.37891 4.51188 9.04684 0.423393 0.432013 -0.361576 8.15141 7.53747 5.00602 -0.463933 0.767663 -0.240107 10.68538 5.71616 7.55551 0.124147 0.218529 0.004977 11.13398 7.13787 6.54421 -0.211103 0.115162 0.143268 11.66138 7.05003 8.26165 0.066354 -0.066347 -0.119423 5.99614 7.84292 7.41573 -0.003945 0.271467 0.256083 6.16730 7.92087 9.20695 0.833225 -0.101423 -0.774392 7.04755 9.08248 8.12510 0.118921 0.467141 -0.057114 7.32204 3.47372 8.67106 0.079973 0.327036 -0.117096 8.01390 4.52535 9.95216 -0.052762 0.056039 -0.195961 6.36949 4.85390 9.31281 -0.041812 0.085269 -0.071238 8.21391 8.29516 4.14252 0.184700 -0.495279 1.566783 8.73112 6.67428 4.70275 0.274689 -0.419098 0.070800 7.07411 7.28795 5.08420 0.205240 -0.028607 0.051967 9.44015 9.04767 5.89719 -0.603988 -0.635972 -0.281671 ----------------------------------------------------------------------------------- total drift: 0.013222 0.000736 -0.003190 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -98.7482716783 eV energy without entropy= -98.6918527199 energy(sigma->0) = -98.72946536 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.686 0.865 0.277 1.828 2 1.246 2.903 0.013 4.161 3 1.233 2.937 0.010 4.179 4 0.666 1.452 0.042 2.160 5 0.670 1.485 0.017 2.171 6 0.666 1.424 0.036 2.126 7 0.666 1.367 0.017 2.050 8 0.165 0.002 0.000 0.167 9 0.164 0.002 0.000 0.166 10 0.167 0.002 0.000 0.169 11 0.159 0.002 0.000 0.161 12 0.153 0.002 0.000 0.155 13 0.163 0.002 0.000 0.165 14 0.164 0.002 0.000 0.167 15 0.165 0.002 0.000 0.167 16 0.167 0.002 0.000 0.169 17 0.151 0.002 0.000 0.153 18 0.166 0.002 0.000 0.169 19 0.161 0.002 0.000 0.164 20 0.105 0.000 0.000 0.106 -------------------------------------------------- tot 7.88 12.46 0.41 20.75 total amount of memory used by VASP MPI-rank0 254121. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1818. 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): 164.505 User time (sec): 149.536 System time (sec): 14.968 Elapsed time (sec): 165.470 Maximum memory used (kb): 839124. Average memory used (kb): N/A Minor page faults: 312803 Major page faults: 0 Voluntary context switches: 7154