vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:17:13 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.217 0.488- 6 1.63 5 1.64 2 0.553 0.457 0.401- 8 1.64 6 1.64 3 0.332 0.356 0.672- 5 1.64 7 1.64 4 0.365 0.589 0.541- 8 1.65 7 1.66 5 0.334 0.222 0.578- 9 1.47 10 1.48 3 1.64 1 1.64 6 0.601 0.306 0.444- 11 1.47 12 1.48 1 1.63 2 1.64 7 0.297 0.516 0.674- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.504 0.604 0.453- 16 1.49 17 1.51 2 1.64 4 1.65 9 0.335 0.107 0.670- 5 1.47 10 0.217 0.222 0.487- 5 1.48 11 0.662 0.240 0.326- 6 1.47 12 0.698 0.320 0.555- 6 1.48 13 0.149 0.535 0.672- 7 1.49 14 0.349 0.572 0.802- 7 1.49 15 0.332 0.835 0.416- 18 0.74 16 0.484 0.680 0.325- 8 1.49 17 0.606 0.673 0.540- 8 1.51 18 0.320 0.823 0.488- 15 0.74 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470882600 0.217383960 0.487951310 0.553467090 0.457020630 0.400513990 0.332310420 0.355909890 0.671934480 0.365391890 0.588795490 0.541367180 0.334010450 0.221725100 0.578441510 0.600932620 0.305562250 0.443520050 0.296817040 0.516069870 0.673847060 0.503591370 0.604330390 0.452650920 0.334806370 0.106599590 0.670156190 0.216919570 0.222382120 0.487483050 0.661749100 0.239657090 0.326473190 0.697793700 0.319585560 0.554867220 0.149250450 0.534767070 0.671624750 0.349087020 0.571738240 0.801542040 0.332474510 0.835011080 0.415575850 0.484395970 0.680050760 0.325414640 0.606007520 0.673376540 0.539904820 0.320198450 0.822552340 0.487789770 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.229E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme, WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 10 real space projection scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.47088260 0.21738396 0.48795131 0.55346709 0.45702063 0.40051399 0.33231042 0.35590989 0.67193448 0.36539189 0.58879549 0.54136718 0.33401045 0.22172510 0.57844151 0.60093262 0.30556225 0.44352005 0.29681704 0.51606987 0.67384706 0.50359137 0.60433039 0.45265092 0.33480637 0.10659959 0.67015619 0.21691957 0.22238212 0.48748305 0.66174910 0.23965709 0.32647319 0.69779370 0.31958556 0.55486722 0.14925045 0.53476707 0.67162475 0.34908702 0.57173824 0.80154204 0.33247451 0.83501108 0.41557585 0.48439597 0.68005076 0.32541464 0.60600752 0.67337654 0.53990482 0.32019845 0.82255234 0.48778977 position of ions in cartesian coordinates (Angst): 4.70882600 2.17383960 4.87951310 5.53467090 4.57020630 4.00513990 3.32310420 3.55909890 6.71934480 3.65391890 5.88795490 5.41367180 3.34010450 2.21725100 5.78441510 6.00932620 3.05562250 4.43520050 2.96817040 5.16069870 6.73847060 5.03591370 6.04330390 4.52650920 3.34806370 1.06599590 6.70156190 2.16919570 2.22382120 4.87483050 6.61749100 2.39657090 3.26473190 6.97793700 3.19585560 5.54867220 1.49250450 5.34767070 6.71624750 3.49087020 5.71738240 8.01542040 3.32474510 8.35011080 4.15575850 4.84395970 6.80050760 3.25414640 6.06007520 6.73376540 5.39904820 3.20198450 8.22552340 4.87789770 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1341 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3763687E+03 (-0.1428426E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -2896.54512311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24352593 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00782475 eigenvalues EBANDS = -266.43018227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.36868611 eV energy without entropy = 376.36086135 energy(sigma->0) = 376.36607786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3726095E+03 (-0.3587777E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -2896.54512311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24352593 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00572210 eigenvalues EBANDS = -639.03753805 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.75922767 eV energy without entropy = 3.75350557 energy(sigma->0) = 3.75732030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1004747E+03 (-0.1001427E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -2896.54512311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24352593 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01400973 eigenvalues EBANDS = -739.52049789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.71544453 eV energy without entropy = -96.72945427 energy(sigma->0) = -96.72011444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4384123E+01 (-0.4373832E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -2896.54512311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24352593 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01652182 eigenvalues EBANDS = -743.90713267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.09956722 eV energy without entropy = -101.11608904 energy(sigma->0) = -101.10507450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8492492E-01 (-0.8488864E-01) number of electron 50.0000018 magnetization augmentation part 2.6996875 magnetization Broyden mixing: rms(total) = 0.22759E+01 rms(broyden)= 0.22751E+01 rms(prec ) = 0.27784E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -2896.54512311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.24352593 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01625487 eigenvalues EBANDS = -743.99179063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.18449214 eV energy without entropy = -101.20074701 energy(sigma->0) = -101.18991043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8659615E+01 (-0.3072801E+01) number of electron 50.0000014 magnetization augmentation part 2.1326169 magnetization Broyden mixing: rms(total) = 0.11944E+01 rms(broyden)= 0.11941E+01 rms(prec ) = 0.13272E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1939 1.1939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -2998.48819229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.05251417 PAW double counting = 3163.83794226 -3102.23001853 entropy T*S EENTRO = 0.01750346 eigenvalues EBANDS = -638.71760003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.52487694 eV energy without entropy = -92.54238040 energy(sigma->0) = -92.53071143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8778619E+00 (-0.1708588E+00) number of electron 50.0000013 magnetization augmentation part 2.0450525 magnetization Broyden mixing: rms(total) = 0.48072E+00 rms(broyden)= 0.48065E+00 rms(prec ) = 0.58533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.1111 1.4418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3025.30257250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.23931867 PAW double counting = 4898.90547895 -4837.42809949 entropy T*S EENTRO = 0.01574328 eigenvalues EBANDS = -613.07985798 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64701505 eV energy without entropy = -91.66275833 energy(sigma->0) = -91.65226281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3793089E+00 (-0.5550978E-01) number of electron 50.0000013 magnetization augmentation part 2.0644972 magnetization Broyden mixing: rms(total) = 0.16460E+00 rms(broyden)= 0.16458E+00 rms(prec ) = 0.22443E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 2.1921 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3041.07878521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.53490027 PAW double counting = 5668.54388816 -5607.07738952 entropy T*S EENTRO = 0.01438600 eigenvalues EBANDS = -598.20767987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26770615 eV energy without entropy = -91.28209215 energy(sigma->0) = -91.27250149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8459985E-01 (-0.1319987E-01) number of electron 50.0000013 magnetization augmentation part 2.0665495 magnetization Broyden mixing: rms(total) = 0.43164E-01 rms(broyden)= 0.43140E-01 rms(prec ) = 0.87073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5727 2.4258 1.0947 1.0947 1.6755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3057.01922277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53618026 PAW double counting = 5975.17462048 -5913.76196869 entropy T*S EENTRO = 0.01419101 eigenvalues EBANDS = -583.12988061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.18310630 eV energy without entropy = -91.19729731 energy(sigma->0) = -91.18783664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.9530619E-02 (-0.4257859E-02) number of electron 50.0000013 magnetization augmentation part 2.0565164 magnetization Broyden mixing: rms(total) = 0.29678E-01 rms(broyden)= 0.29666E-01 rms(prec ) = 0.53788E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6669 2.5110 2.5110 0.9634 1.1745 1.1745 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3066.79434992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91669106 PAW double counting = 5988.18241769 -5926.78367218 entropy T*S EENTRO = 0.01443928 eigenvalues EBANDS = -573.71207564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17357568 eV energy without entropy = -91.18801497 energy(sigma->0) = -91.17838878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4766662E-02 (-0.1382350E-02) number of electron 50.0000013 magnetization augmentation part 2.0641996 magnetization Broyden mixing: rms(total) = 0.16556E-01 rms(broyden)= 0.16547E-01 rms(prec ) = 0.31467E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6030 2.6766 2.1237 1.5136 0.9654 1.1693 1.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3068.49397137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83369290 PAW double counting = 5901.79970601 -5840.35186862 entropy T*S EENTRO = 0.01443389 eigenvalues EBANDS = -571.98330916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17834235 eV energy without entropy = -91.19277623 energy(sigma->0) = -91.18315364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2201677E-02 (-0.2361241E-03) number of electron 50.0000013 magnetization augmentation part 2.0627692 magnetization Broyden mixing: rms(total) = 0.96268E-02 rms(broyden)= 0.96260E-02 rms(prec ) = 0.19942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7771 3.5820 2.5173 2.0372 1.1541 1.1541 0.9525 1.0425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3071.12573775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93430641 PAW double counting = 5926.04161303 -5864.59760564 entropy T*S EENTRO = 0.01434407 eigenvalues EBANDS = -569.45043817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.18054402 eV energy without entropy = -91.19488810 energy(sigma->0) = -91.18532538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.4328081E-02 (-0.2442730E-03) number of electron 50.0000013 magnetization augmentation part 2.0606899 magnetization Broyden mixing: rms(total) = 0.58744E-02 rms(broyden)= 0.58700E-02 rms(prec ) = 0.10350E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6949 3.7358 2.4615 2.1238 0.9343 1.1052 1.1052 1.0467 1.0467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3073.24841750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96072004 PAW double counting = 5924.15838668 -5862.71026189 entropy T*S EENTRO = 0.01429682 eigenvalues EBANDS = -567.36257027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.18487211 eV energy without entropy = -91.19916893 energy(sigma->0) = -91.18963771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.2041049E-02 (-0.5754079E-04) number of electron 50.0000013 magnetization augmentation part 2.0622019 magnetization Broyden mixing: rms(total) = 0.40711E-02 rms(broyden)= 0.40695E-02 rms(prec ) = 0.73273E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8860 5.2062 2.5640 2.4164 0.9362 1.1442 1.2374 1.2374 1.1163 1.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3073.38317034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95206320 PAW double counting = 5922.42340152 -5860.97347815 entropy T*S EENTRO = 0.01437777 eigenvalues EBANDS = -567.22308117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.18691315 eV energy without entropy = -91.20129092 energy(sigma->0) = -91.19170574 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.2958783E-02 (-0.6824992E-04) number of electron 50.0000013 magnetization augmentation part 2.0607703 magnetization Broyden mixing: rms(total) = 0.36208E-02 rms(broyden)= 0.36184E-02 rms(prec ) = 0.51558E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8660 5.7828 2.7087 2.3434 1.7247 0.9551 0.9551 1.0993 1.0993 0.9959 0.9959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3073.96526159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96433663 PAW double counting = 5931.39126880 -5869.94706307 entropy T*S EENTRO = 0.01441372 eigenvalues EBANDS = -566.65054044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.18987194 eV energy without entropy = -91.20428566 energy(sigma->0) = -91.19467651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.7566098E-03 (-0.9593021E-05) number of electron 50.0000013 magnetization augmentation part 2.0610234 magnetization Broyden mixing: rms(total) = 0.16451E-02 rms(broyden)= 0.16447E-02 rms(prec ) = 0.27890E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9437 6.5441 2.9607 2.5219 1.8854 1.1101 1.1101 0.9169 1.0404 1.0404 1.1253 1.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3073.92447402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95729896 PAW double counting = 5927.89224197 -5866.44650001 entropy T*S EENTRO = 0.01438369 eigenvalues EBANDS = -566.68655317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19062855 eV energy without entropy = -91.20501224 energy(sigma->0) = -91.19542311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.9595161E-03 (-0.1966139E-04) number of electron 50.0000013 magnetization augmentation part 2.0614208 magnetization Broyden mixing: rms(total) = 0.16564E-02 rms(broyden)= 0.16549E-02 rms(prec ) = 0.22390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9671 7.0167 3.3641 2.5121 2.1855 1.4159 1.0294 1.0294 1.1140 1.1140 0.9122 0.9562 0.9562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3073.84892013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95161713 PAW double counting = 5926.03390310 -5864.58709477 entropy T*S EENTRO = 0.01435032 eigenvalues EBANDS = -566.75841774 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19158806 eV energy without entropy = -91.20593839 energy(sigma->0) = -91.19637151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.2643286E-03 (-0.2294691E-05) number of electron 50.0000013 magnetization augmentation part 2.0614312 magnetization Broyden mixing: rms(total) = 0.12288E-02 rms(broyden)= 0.12287E-02 rms(prec ) = 0.15587E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0145 7.3173 3.7782 2.5334 2.4086 1.7545 1.0963 1.0963 1.0788 1.0788 1.0901 1.0901 0.9329 0.9329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3073.80610764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94887192 PAW double counting = 5924.96627535 -5863.51909463 entropy T*S EENTRO = 0.01436390 eigenvalues EBANDS = -566.79913531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19185239 eV energy without entropy = -91.20621630 energy(sigma->0) = -91.19664036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1328458E-03 (-0.3882482E-05) number of electron 50.0000013 magnetization augmentation part 2.0612484 magnetization Broyden mixing: rms(total) = 0.45490E-03 rms(broyden)= 0.45331E-03 rms(prec ) = 0.60799E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9994 7.4244 4.1612 2.4589 2.4589 1.8381 1.1213 1.1213 1.0995 1.0995 1.1274 1.1274 1.0431 0.9222 0.9882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3073.81223362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94986223 PAW double counting = 5925.85327781 -5864.40619095 entropy T*S EENTRO = 0.01437826 eigenvalues EBANDS = -566.79405298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19198524 eV energy without entropy = -91.20636350 energy(sigma->0) = -91.19677799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3906656E-04 (-0.4163767E-06) number of electron 50.0000013 magnetization augmentation part 2.0611992 magnetization Broyden mixing: rms(total) = 0.14837E-03 rms(broyden)= 0.14820E-03 rms(prec ) = 0.22829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0096 7.7059 4.5269 2.7434 2.4768 1.9109 1.0935 1.0935 1.0691 1.0691 1.1749 1.1749 1.2186 0.9305 0.9777 0.9777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3073.81846839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95047828 PAW double counting = 5926.11326687 -5864.66633191 entropy T*S EENTRO = 0.01437288 eigenvalues EBANDS = -566.78831606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19202431 eV energy without entropy = -91.20639719 energy(sigma->0) = -91.19681527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.2312030E-04 (-0.2503175E-06) number of electron 50.0000013 magnetization augmentation part 2.0611707 magnetization Broyden mixing: rms(total) = 0.14757E-03 rms(broyden)= 0.14751E-03 rms(prec ) = 0.19215E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0501 7.8601 4.9631 2.7995 2.7761 2.0331 1.6821 1.1125 1.1125 1.1973 1.1973 1.1070 1.1070 0.9205 0.9205 1.0068 1.0068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3073.82359398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95083617 PAW double counting = 5926.13478122 -5864.68794133 entropy T*S EENTRO = 0.01437473 eigenvalues EBANDS = -566.78347825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19204743 eV energy without entropy = -91.20642216 energy(sigma->0) = -91.19683900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 441 total energy-change (2. order) :-0.1135604E-04 (-0.1465768E-06) number of electron 50.0000013 magnetization augmentation part 2.0611709 magnetization Broyden mixing: rms(total) = 0.15885E-03 rms(broyden)= 0.15885E-03 rms(prec ) = 0.19220E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0130 7.9336 5.0164 2.9499 2.6177 2.2837 1.7314 1.1103 1.1103 1.2747 1.2747 1.0806 1.0806 1.0641 1.0641 0.9248 0.8840 0.8198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3073.82062487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95069953 PAW double counting = 5925.95724963 -5864.51042016 entropy T*S EENTRO = 0.01437439 eigenvalues EBANDS = -566.78631132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19205878 eV energy without entropy = -91.20643317 energy(sigma->0) = -91.19685025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1405126E-05 (-0.2761605E-07) number of electron 50.0000013 magnetization augmentation part 2.0611709 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.36782282 -Hartree energ DENC = -3073.82108062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95072075 PAW double counting = 5925.86033176 -5864.41350106 entropy T*S EENTRO = 0.01437325 eigenvalues EBANDS = -566.78587827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.19206019 eV energy without entropy = -91.20643343 energy(sigma->0) = -91.19685127 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6995 2 -79.6464 3 -79.7695 4 -79.7294 5 -93.1087 6 -93.0683 7 -93.2214 8 -93.1624 9 -39.7248 10 -39.7265 11 -39.7149 12 -39.6611 13 -39.7348 14 -39.7148 15 -40.4091 16 -39.6128 17 -39.5749 18 -40.4327 E-fermi : -5.7407 XC(G=0): -2.5848 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3591 2.00000 2 -23.8134 2.00000 3 -23.7984 2.00000 4 -23.2349 2.00000 5 -14.2733 2.00000 6 -13.0442 2.00000 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0.465E+01 0.111E+02 0.140E+02 0.339E-03 -.636E-03 -.279E-07 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70883 2.17384 4.87951 -0.114284 -0.226076 0.073184 5.53467 4.57021 4.00514 0.157802 -0.064364 0.049125 3.32310 3.55910 6.71934 -0.048514 0.193339 0.213943 3.65392 5.88795 5.41367 -0.187996 -0.159753 0.318775 3.34010 2.21725 5.78442 0.101729 -0.105997 -0.089701 6.00933 3.05562 4.43520 0.060312 0.275692 -0.091965 2.96817 5.16070 6.73847 0.101346 0.178566 -0.181937 5.03591 6.04330 4.52651 0.233605 0.192207 -0.046987 3.34806 1.06600 6.70156 -0.029002 -0.237551 0.086308 2.16920 2.22382 4.87483 -0.091701 -0.031846 -0.078017 6.61749 2.39657 3.26473 0.055995 -0.061081 -0.148169 6.97794 3.19586 5.54867 0.073329 -0.096408 0.170336 1.49250 5.34767 6.71625 0.010808 0.039882 -0.217746 3.49087 5.71738 8.01542 0.162034 0.037498 -0.092879 3.32475 8.35011 4.15576 -0.008994 0.222282 -0.255191 4.84396 6.80051 3.25415 -0.198063 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2.967 0.005 4.207 5 0.675 0.968 0.312 1.955 6 0.674 0.968 0.312 1.954 7 0.671 0.952 0.300 1.923 8 0.670 0.947 0.302 1.919 9 0.154 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.161 16 0.151 0.001 0.000 0.152 17 0.149 0.001 0.000 0.150 18 0.159 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 163.968 User time (sec): 163.060 System time (sec): 0.908 Elapsed time (sec): 164.479 Maximum memory used (kb): 891388. Average memory used (kb): N/A Minor page faults: 173933 Major page faults: 0 Voluntary context switches: 4559