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 23:50:10 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 0.468 0.222 0.486- 5 1.65 6 1.65 2 0.541 0.468 0.408- 6 1.62 8 1.62 3 0.328 0.356 0.677- 7 1.64 5 1.64 4 0.365 0.590 0.551- 7 1.65 8 1.70 5 0.331 0.226 0.577- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.594 0.319 0.443- 11 1.48 12 1.49 2 1.62 1 1.65 7 0.295 0.517 0.681- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.499 0.619 0.451- 17 1.49 16 1.52 2 1.62 4 1.70 9 0.328 0.106 0.663- 5 1.48 10 0.216 0.232 0.483- 5 1.49 11 0.656 0.268 0.319- 6 1.48 12 0.689 0.334 0.557- 6 1.49 13 0.148 0.539 0.676- 7 1.49 14 0.349 0.570 0.809- 7 1.49 15 0.369 0.786 0.426- 16 0.505 0.682 0.313- 8 1.52 17 0.599 0.692 0.534- 8 1.49 18 0.328 0.746 0.479- 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) 0.468455530 0.221566050 0.486225820 0.540980970 0.468473760 0.407662820 0.327644780 0.356288910 0.677070750 0.365404280 0.589516200 0.550798730 0.330861620 0.226160000 0.576511700 0.593967020 0.319115620 0.443350440 0.295390160 0.517229760 0.681051300 0.498959370 0.619419580 0.450739060 0.328125530 0.106452380 0.663196520 0.215823150 0.231674210 0.482631470 0.656492470 0.267569340 0.318911430 0.689389640 0.334468270 0.557107770 0.148424820 0.539098240 0.675564170 0.349419020 0.569896690 0.809018990 0.369173610 0.785670220 0.425555480 0.504554060 0.681732770 0.312677250 0.598673810 0.692295660 0.533676150 0.328346250 0.745890270 0.479308130 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) 0.46845553 0.22156605 0.48622582 0.54098097 0.46847376 0.40766282 0.32764478 0.35628891 0.67707075 0.36540428 0.58951620 0.55079873 0.33086162 0.22616000 0.57651170 0.59396702 0.31911562 0.44335044 0.29539016 0.51722976 0.68105130 0.49895937 0.61941958 0.45073906 0.32812553 0.10645238 0.66319652 0.21582315 0.23167421 0.48263147 0.65649247 0.26756934 0.31891143 0.68938964 0.33446827 0.55710777 0.14842482 0.53909824 0.67556417 0.34941902 0.56989669 0.80901899 0.36917361 0.78567022 0.42555548 0.50455406 0.68173277 0.31267725 0.59867381 0.69229566 0.53367615 0.32834625 0.74589027 0.47930813 position of ions in cartesian coordinates (Angst): 4.68455530 2.21566050 4.86225820 5.40980970 4.68473760 4.07662820 3.27644780 3.56288910 6.77070750 3.65404280 5.89516200 5.50798730 3.30861620 2.26160000 5.76511700 5.93967020 3.19115620 4.43350440 2.95390160 5.17229760 6.81051300 4.98959370 6.19419580 4.50739060 3.28125530 1.06452380 6.63196520 2.15823150 2.31674210 4.82631470 6.56492470 2.67569340 3.18911430 6.89389640 3.34468270 5.57107770 1.48424820 5.39098240 6.75564170 3.49419020 5.69896690 8.09018990 3.69173610 7.85670220 4.25555480 5.04554060 6.81732770 3.12677250 5.98673810 6.92295660 5.33676150 3.28346250 7.45890270 4.79308130 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3761590E+03 (-0.1431465E+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 = 1151.94963705 -Hartree energ DENC = -2941.07464362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65959507 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00430483 eigenvalues EBANDS = -268.09615064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.15895102 eV energy without entropy = 376.16325585 energy(sigma->0) = 376.16038596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3719446E+03 (-0.3596528E+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 = 1151.94963705 -Hartree energ DENC = -2941.07464362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65959507 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00337386 eigenvalues EBANDS = -640.04840177 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.21437859 eV energy without entropy = 4.21100473 energy(sigma->0) = 4.21325397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9977730E+02 (-0.9945625E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -2941.07464362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65959507 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01581374 eigenvalues EBANDS = -739.83813881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.56291858 eV energy without entropy = -95.57873232 energy(sigma->0) = -95.56818983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4569644E+01 (-0.4558533E+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 = 1151.94963705 -Hartree energ DENC = -2941.07464362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65959507 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01735988 eigenvalues EBANDS = -744.40932856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.13256219 eV energy without entropy = -100.14992207 energy(sigma->0) = -100.13834881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.9413640E-01 (-0.9409633E-01) number of electron 50.0000060 magnetization augmentation part 2.7025030 magnetization Broyden mixing: rms(total) = 0.22676E+01 rms(broyden)= 0.22668E+01 rms(prec ) = 0.27700E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -2941.07464362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65959507 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01705439 eigenvalues EBANDS = -744.50315948 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22669859 eV energy without entropy = -100.24375298 energy(sigma->0) = -100.23238339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8631625E+01 (-0.3079684E+01) number of electron 50.0000049 magnetization augmentation part 2.1362769 magnetization Broyden mixing: rms(total) = 0.11816E+01 rms(broyden)= 0.11813E+01 rms(prec ) = 0.13135E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1925 1.1925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3043.76386761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.37900097 PAW double counting = 3154.32991299 -3092.71704484 entropy T*S EENTRO = 0.02059675 eigenvalues EBANDS = -638.42846059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.59507409 eV energy without entropy = -91.61567084 energy(sigma->0) = -91.60193967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8473748E+00 (-0.1693088E+00) number of electron 50.0000049 magnetization augmentation part 2.0466284 magnetization Broyden mixing: rms(total) = 0.48131E+00 rms(broyden)= 0.48124E+00 rms(prec ) = 0.58646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2745 1.1175 1.4315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3071.01332860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.51552961 PAW double counting = 4862.09328349 -4800.60688708 entropy T*S EENTRO = 0.02135627 eigenvalues EBANDS = -612.34244126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74769933 eV energy without entropy = -90.76905560 energy(sigma->0) = -90.75481809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3841688E+00 (-0.5321185E-01) number of electron 50.0000050 magnetization augmentation part 2.0659473 magnetization Broyden mixing: rms(total) = 0.16530E+00 rms(broyden)= 0.16529E+00 rms(prec ) = 0.22686E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.1871 1.1115 1.1115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3087.07790425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.77765386 PAW double counting = 5619.07438781 -5557.59229188 entropy T*S EENTRO = 0.02022831 eigenvalues EBANDS = -597.15039258 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36353050 eV energy without entropy = -90.38375881 energy(sigma->0) = -90.37027327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9005861E-01 (-0.1309812E-01) number of electron 50.0000049 magnetization augmentation part 2.0686114 magnetization Broyden mixing: rms(total) = 0.42290E-01 rms(broyden)= 0.42269E-01 rms(prec ) = 0.87399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5567 2.4087 1.0970 1.0970 1.6241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3103.51032208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77817855 PAW double counting = 5920.66351946 -5859.23257219 entropy T*S EENTRO = 0.01927750 eigenvalues EBANDS = -581.57634137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27347189 eV energy without entropy = -90.29274939 energy(sigma->0) = -90.27989772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9756504E-02 (-0.4559626E-02) number of electron 50.0000049 magnetization augmentation part 2.0585843 magnetization Broyden mixing: rms(total) = 0.31034E-01 rms(broyden)= 0.31022E-01 rms(prec ) = 0.55111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6247 2.4400 2.4400 0.9437 1.1498 1.1498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3113.35949854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16264033 PAW double counting = 5936.46258610 -5875.04497365 entropy T*S EENTRO = 0.01870998 eigenvalues EBANDS = -572.08796785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26371538 eV energy without entropy = -90.28242536 energy(sigma->0) = -90.26995204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.4593417E-02 (-0.1199593E-02) number of electron 50.0000049 magnetization augmentation part 2.0653414 magnetization Broyden mixing: rms(total) = 0.15261E-01 rms(broyden)= 0.15253E-01 rms(prec ) = 0.31316E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5776 2.6439 2.2934 0.9481 1.2454 1.1675 1.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3114.94498926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08312837 PAW double counting = 5849.50359582 -5788.04041257 entropy T*S EENTRO = 0.01883365 eigenvalues EBANDS = -570.47325305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26830880 eV energy without entropy = -90.28714245 energy(sigma->0) = -90.27458668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2027113E-02 (-0.2739343E-03) number of electron 50.0000049 magnetization augmentation part 2.0655306 magnetization Broyden mixing: rms(total) = 0.12739E-01 rms(broyden)= 0.12739E-01 rms(prec ) = 0.23098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6513 3.0341 2.6492 0.9649 1.3674 1.2514 1.1462 1.1462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3117.37731407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16567207 PAW double counting = 5866.07876290 -5804.61439201 entropy T*S EENTRO = 0.01858811 eigenvalues EBANDS = -568.12644117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27033591 eV energy without entropy = -90.28892402 energy(sigma->0) = -90.27653195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.4454883E-02 (-0.2908654E-03) number of electron 50.0000049 magnetization augmentation part 2.0622637 magnetization Broyden mixing: rms(total) = 0.67483E-02 rms(broyden)= 0.67414E-02 rms(prec ) = 0.12073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6967 3.6931 2.5212 2.1260 0.9284 1.1014 1.1014 1.0510 1.0510 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3119.42735821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19473379 PAW double counting = 5867.94592795 -5806.47961301 entropy T*S EENTRO = 0.01806557 eigenvalues EBANDS = -566.11133513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27479080 eV energy without entropy = -90.29285637 energy(sigma->0) = -90.28081265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1869354E-02 (-0.4889929E-04) number of electron 50.0000049 magnetization augmentation part 2.0625491 magnetization Broyden mixing: rms(total) = 0.53411E-02 rms(broyden)= 0.53408E-02 rms(prec ) = 0.87326E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8195 4.6909 2.5075 2.5075 1.2171 1.2171 0.9270 1.0662 1.1210 1.1210 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3120.11311221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21002496 PAW double counting = 5873.08031428 -5811.61193664 entropy T*S EENTRO = 0.01807167 eigenvalues EBANDS = -565.44481045 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27666015 eV energy without entropy = -90.29473182 energy(sigma->0) = -90.28268404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3358084E-02 (-0.9348821E-04) number of electron 50.0000049 magnetization augmentation part 2.0622238 magnetization Broyden mixing: rms(total) = 0.40833E-02 rms(broyden)= 0.40802E-02 rms(prec ) = 0.58363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8532 5.6470 2.6992 2.1815 1.7424 1.1202 1.1202 0.9373 0.9373 1.0732 1.0732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3120.66177471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.21910042 PAW double counting = 5875.49344936 -5814.02879979 entropy T*S EENTRO = 0.01824240 eigenvalues EBANDS = -564.90502415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28001824 eV energy without entropy = -90.29826063 energy(sigma->0) = -90.28609903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.9608819E-03 (-0.2064842E-04) number of electron 50.0000049 magnetization augmentation part 2.0630826 magnetization Broyden mixing: rms(total) = 0.24782E-02 rms(broyden)= 0.24774E-02 rms(prec ) = 0.36510E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8388 5.9971 2.7272 2.5382 1.7545 1.0513 1.0513 1.1141 1.1141 1.0081 1.0081 0.8632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3120.50030144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20292008 PAW double counting = 5869.28721866 -5807.81994755 entropy T*S EENTRO = 0.01816443 eigenvalues EBANDS = -565.05382155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28097912 eV energy without entropy = -90.29914354 energy(sigma->0) = -90.28703393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 778 total energy-change (2. order) :-0.7044521E-03 (-0.1249782E-04) number of electron 50.0000049 magnetization augmentation part 2.0631700 magnetization Broyden mixing: rms(total) = 0.12051E-02 rms(broyden)= 0.12034E-02 rms(prec ) = 0.19611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9896 6.8924 3.1702 2.3927 2.3927 1.6829 1.0867 1.0867 1.1296 1.1296 0.9254 0.9935 0.9935 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3120.56579640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20489338 PAW double counting = 5872.05279137 -5810.58600993 entropy T*S EENTRO = 0.01804757 eigenvalues EBANDS = -564.99039781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28168357 eV energy without entropy = -90.29973114 energy(sigma->0) = -90.28769943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.6571167E-03 (-0.1008872E-04) number of electron 50.0000049 magnetization augmentation part 2.0630069 magnetization Broyden mixing: rms(total) = 0.96775E-03 rms(broyden)= 0.96723E-03 rms(prec ) = 0.12840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9539 7.3574 3.7034 2.6011 2.1988 1.4724 1.0577 1.0577 1.0844 1.0844 0.9086 0.9086 0.9831 0.9831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3120.48479135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19992372 PAW double counting = 5872.09807620 -5810.63154978 entropy T*S EENTRO = 0.01801687 eigenvalues EBANDS = -565.06680459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28234069 eV energy without entropy = -90.30035755 energy(sigma->0) = -90.28834631 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.3874916E-04 (-0.5694147E-06) number of electron 50.0000049 magnetization augmentation part 2.0630800 magnetization Broyden mixing: rms(total) = 0.72990E-03 rms(broyden)= 0.72986E-03 rms(prec ) = 0.95957E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9418 7.4552 3.8026 2.5997 2.1497 1.5253 1.1153 1.1153 1.1713 1.1713 1.1338 1.1338 0.9217 0.9450 0.9450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3120.47777024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19916336 PAW double counting = 5871.81703056 -5810.35024480 entropy T*S EENTRO = 0.01801753 eigenvalues EBANDS = -565.07336409 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28237944 eV energy without entropy = -90.30039696 energy(sigma->0) = -90.28838528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.8762283E-04 (-0.2971713E-05) number of electron 50.0000049 magnetization augmentation part 2.0631580 magnetization Broyden mixing: rms(total) = 0.85018E-03 rms(broyden)= 0.84963E-03 rms(prec ) = 0.11075E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9358 7.5480 4.1924 2.6493 2.3665 1.9103 1.1157 1.1157 1.0153 1.0153 1.1372 1.1372 0.9053 0.9482 0.9901 0.9901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3120.47118346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19920805 PAW double counting = 5871.90842999 -5810.44164885 entropy T*S EENTRO = 0.01801806 eigenvalues EBANDS = -565.08007909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28246706 eV energy without entropy = -90.30048512 energy(sigma->0) = -90.28847308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.3698218E-04 (-0.6014904E-06) number of electron 50.0000049 magnetization augmentation part 2.0630787 magnetization Broyden mixing: rms(total) = 0.57596E-03 rms(broyden)= 0.57591E-03 rms(prec ) = 0.73499E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9438 7.7260 4.3547 2.5924 2.5924 1.9932 1.6367 1.1018 1.1018 1.1286 1.1286 0.9960 0.9960 0.9185 0.9185 0.9578 0.9578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3120.47533768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19969867 PAW double counting = 5872.19554485 -5810.72899872 entropy T*S EENTRO = 0.01801295 eigenvalues EBANDS = -565.07621236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28250404 eV energy without entropy = -90.30051699 energy(sigma->0) = -90.28850836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) :-0.1746871E-04 (-0.5968546E-06) number of electron 50.0000049 magnetization augmentation part 2.0630346 magnetization Broyden mixing: rms(total) = 0.22817E-03 rms(broyden)= 0.22787E-03 rms(prec ) = 0.29454E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9691 7.8970 4.7777 2.9818 2.6484 2.2006 1.7111 1.0535 1.0535 1.0894 1.0894 1.1078 1.1078 1.0414 1.0414 0.9240 0.8748 0.8748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3120.47515767 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19972456 PAW double counting = 5872.04328404 -5810.57676068 entropy T*S EENTRO = 0.01801664 eigenvalues EBANDS = -565.07641664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28252151 eV energy without entropy = -90.30053815 energy(sigma->0) = -90.28852706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.7948152E-05 (-0.4439125E-06) number of electron 50.0000049 magnetization augmentation part 2.0630346 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1151.94963705 -Hartree energ DENC = -3120.47902697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.20002236 PAW double counting = 5872.03159659 -5810.56515085 entropy T*S EENTRO = 0.01800839 eigenvalues EBANDS = -565.07276723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28252946 eV energy without entropy = -90.30053785 energy(sigma->0) = -90.28853226 -------------------------------------------------------------------------------------------------------- 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 -79.6368 2 -79.5727 3 -79.6432 4 -79.6355 5 -93.0605 6 -93.0292 7 -93.1251 8 -93.3543 9 -39.6302 10 -39.6107 11 -39.6580 12 -39.5965 13 -39.6776 14 -39.6734 15 -40.6166 16 -39.5752 17 -39.7505 18 -41.0237 E-fermi : -5.6293 XC(G=0): -2.5664 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2992 2.00000 2 -23.7597 2.00000 3 -23.7140 2.00000 4 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-.178E+01 0.168E+02 0.121E+02 -.550E-03 -.328E-03 0.339E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68456 2.21566 4.86226 0.161446 0.039564 0.022866 5.40981 4.68474 4.07663 0.357445 -0.267169 -0.187014 3.27645 3.56289 6.77071 0.006794 -0.111986 0.049303 3.65404 5.89516 5.50799 0.288064 -0.323752 0.028140 3.30862 2.26160 5.76512 0.000547 -0.055514 0.009879 5.93967 3.19116 4.43350 0.099450 -0.122517 0.067619 2.95390 5.17230 6.81051 0.153529 -0.051855 -0.152501 4.98959 6.19420 4.50739 -0.158820 -0.183531 0.119163 3.28126 1.06452 6.63197 -0.009645 -0.138836 0.013875 2.15823 2.31674 4.82631 -0.079786 -0.005523 -0.017837 6.56492 2.67569 3.18911 0.015319 -0.205562 0.101390 6.89390 3.34468 5.57108 0.049115 -0.213208 -0.012124 1.48425 5.39098 6.75564 -0.013785 0.040629 -0.126172 3.49419 5.69897 8.09019 0.107201 0.052572 -0.039023 3.69174 7.85670 4.25555 -0.654172 0.495570 0.222835 5.04554 6.81733 3.12677 -0.519113 -0.039903 0.471357 5.98674 6.92296 5.33676 -0.008075 -0.046099 0.109138 3.28346 7.45890 4.79308 0.204489 1.137120 -0.680892 ----------------------------------------------------------------------------------- total drift: 0.011861 0.004301 0.006353 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2825294570 eV energy without entropy= -90.3005378517 energy(sigma->0) = -90.28853226 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.238 2.968 0.005 4.211 2 1.237 2.994 0.005 4.235 3 1.237 2.973 0.005 4.215 4 1.236 2.970 0.005 4.210 5 0.674 0.960 0.305 1.939 6 0.673 0.965 0.314 1.952 7 0.672 0.956 0.307 1.935 8 0.666 0.927 0.298 1.891 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.160 16 0.149 0.001 0.000 0.149 17 0.152 0.001 0.000 0.153 18 0.148 0.002 0.000 0.150 -------------------------------------------------- tot 9.15 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.149 User time (sec): 160.241 System time (sec): 0.908 Elapsed time (sec): 161.414 Maximum memory used (kb): 886020. Average memory used (kb): N/A Minor page faults: 175187 Major page faults: 0 Voluntary context switches: 3438