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 2024.09.30 00:26:30 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.224 0.490- 6 1.64 5 1.65 2 0.544 0.470 0.409- 6 1.62 8 1.62 3 0.326 0.353 0.680- 5 1.64 7 1.65 4 0.365 0.585 0.546- 7 1.66 8 1.70 5 0.331 0.224 0.578- 9 1.49 10 1.49 3 1.64 1 1.65 6 0.594 0.320 0.444- 11 1.48 12 1.48 2 1.62 1 1.64 7 0.295 0.515 0.679- 14 1.49 13 1.49 3 1.65 4 1.66 8 0.499 0.621 0.448- 17 1.49 16 1.51 2 1.62 4 1.70 9 0.327 0.102 0.663- 5 1.49 10 0.216 0.231 0.484- 5 1.49 11 0.655 0.270 0.319- 6 1.48 12 0.689 0.331 0.558- 6 1.48 13 0.148 0.540 0.672- 7 1.49 14 0.353 0.571 0.805- 7 1.49 15 0.367 0.792 0.431- 16 0.506 0.679 0.308- 8 1.51 17 0.597 0.694 0.533- 8 1.49 18 0.330 0.749 0.485- 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) 0.469836610 0.223545780 0.489587640 0.544408640 0.470312820 0.408641780 0.325600710 0.353262290 0.679564680 0.364808450 0.585497190 0.545949430 0.331050550 0.224243270 0.578259110 0.594370880 0.320217750 0.444414100 0.295061870 0.515338280 0.678848260 0.498554000 0.620906330 0.447750370 0.327054700 0.102000770 0.662796400 0.215767810 0.231113520 0.484200820 0.654756260 0.269630640 0.319119870 0.688938660 0.330929810 0.557930700 0.147858150 0.540272250 0.671732120 0.352515170 0.570514130 0.804938330 0.367183170 0.791653790 0.431196810 0.505574260 0.679244520 0.308365570 0.597125930 0.694411700 0.532781750 0.329620280 0.749423130 0.484980260 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) 0.46983661 0.22354578 0.48958764 0.54440864 0.47031282 0.40864178 0.32560071 0.35326229 0.67956468 0.36480845 0.58549719 0.54594943 0.33105055 0.22424327 0.57825911 0.59437088 0.32021775 0.44441410 0.29506187 0.51533828 0.67884826 0.49855400 0.62090633 0.44775037 0.32705470 0.10200077 0.66279640 0.21576781 0.23111352 0.48420082 0.65475626 0.26963064 0.31911987 0.68893866 0.33092981 0.55793070 0.14785815 0.54027225 0.67173212 0.35251517 0.57051413 0.80493833 0.36718317 0.79165379 0.43119681 0.50557426 0.67924452 0.30836557 0.59712593 0.69441170 0.53278175 0.32962028 0.74942313 0.48498026 position of ions in cartesian coordinates (Angst): 4.69836610 2.23545780 4.89587640 5.44408640 4.70312820 4.08641780 3.25600710 3.53262290 6.79564680 3.64808450 5.85497190 5.45949430 3.31050550 2.24243270 5.78259110 5.94370880 3.20217750 4.44414100 2.95061870 5.15338280 6.78848260 4.98554000 6.20906330 4.47750370 3.27054700 1.02000770 6.62796400 2.15767810 2.31113520 4.84200820 6.54756260 2.69630640 3.19119870 6.88938660 3.30929810 5.57930700 1.47858150 5.40272250 6.71732120 3.52515170 5.70514130 8.04938330 3.67183170 7.91653790 4.31196810 5.05574260 6.79244520 3.08365570 5.97125930 6.94411700 5.32781750 3.29620280 7.49423130 4.84980260 -------------------------------------------------------------------------------------------------------- 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 1343 Maximum index for augmentation-charges 4059 (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) : 0.3757799E+03 (-0.1431113E+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 = 1147.93827277 -Hartree energ DENC = -2937.65502611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.60365531 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00603172 eigenvalues EBANDS = -267.82582805 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.77986019 eV energy without entropy = 375.78589191 energy(sigma->0) = 375.78187077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3721143E+03 (-0.3598677E+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 = 1147.93827277 -Hartree energ DENC = -2937.65502611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.60365531 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00806623 eigenvalues EBANDS = -639.95419608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.66559010 eV energy without entropy = 3.65752387 energy(sigma->0) = 3.66290136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9923226E+02 (-0.9890996E+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 = 1147.93827277 -Hartree energ DENC = -2937.65502611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.60365531 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01591622 eigenvalues EBANDS = -739.19430781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.56667164 eV energy without entropy = -95.58258786 energy(sigma->0) = -95.57197705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4621433E+01 (-0.4610205E+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 = 1147.93827277 -Hartree energ DENC = -2937.65502611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.60365531 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01881365 eigenvalues EBANDS = -743.81863835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18810474 eV energy without entropy = -100.20691839 energy(sigma->0) = -100.19437596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9430591E-01 (-0.9426977E-01) number of electron 49.9999978 magnetization augmentation part 2.7045569 magnetization Broyden mixing: rms(total) = 0.22663E+01 rms(broyden)= 0.22654E+01 rms(prec ) = 0.27697E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -2937.65502611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.60365531 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01846780 eigenvalues EBANDS = -743.91259840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28241065 eV energy without entropy = -100.30087845 energy(sigma->0) = -100.28856658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8651057E+01 (-0.3093557E+01) number of electron 49.9999983 magnetization augmentation part 2.1377054 magnetization Broyden mixing: rms(total) = 0.11816E+01 rms(broyden)= 0.11812E+01 rms(prec ) = 0.13129E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 1.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3040.57543399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.32734664 PAW double counting = 3150.30337813 -3088.69216095 entropy T*S EENTRO = 0.02228197 eigenvalues EBANDS = -637.59018978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.63135402 eV energy without entropy = -91.65363599 energy(sigma->0) = -91.63878135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8352649E+00 (-0.1718270E+00) number of electron 49.9999984 magnetization augmentation part 2.0473195 magnetization Broyden mixing: rms(total) = 0.48125E+00 rms(broyden)= 0.48118E+00 rms(prec ) = 0.58646E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2696 1.1207 1.4185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3067.77827334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.45418576 PAW double counting = 4852.37086892 -4790.88505993 entropy T*S EENTRO = 0.02177039 eigenvalues EBANDS = -611.55300490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.79608914 eV energy without entropy = -90.81785953 energy(sigma->0) = -90.80334593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3824084E+00 (-0.5242176E-01) number of electron 49.9999983 magnetization augmentation part 2.0670426 magnetization Broyden mixing: rms(total) = 0.16747E+00 rms(broyden)= 0.16746E+00 rms(prec ) = 0.22937E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 2.1903 1.1104 1.1104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3083.69312493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.70187781 PAW double counting = 5597.12719846 -5535.64400394 entropy T*S EENTRO = 0.01912322 eigenvalues EBANDS = -596.49817536 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41368078 eV energy without entropy = -90.43280400 energy(sigma->0) = -90.42005519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9226136E-01 (-0.1328471E-01) number of electron 49.9999983 magnetization augmentation part 2.0693145 magnetization Broyden mixing: rms(total) = 0.42295E-01 rms(broyden)= 0.42274E-01 rms(prec ) = 0.87446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5547 2.4052 1.0938 1.0938 1.6260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3100.29191939 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71459675 PAW double counting = 5902.60109784 -5841.16990179 entropy T*S EENTRO = 0.01741451 eigenvalues EBANDS = -580.76613130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32141942 eV energy without entropy = -90.33883393 energy(sigma->0) = -90.32722426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9900483E-02 (-0.4418600E-02) number of electron 49.9999983 magnetization augmentation part 2.0595443 magnetization Broyden mixing: rms(total) = 0.30471E-01 rms(broyden)= 0.30459E-01 rms(prec ) = 0.54849E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6426 2.4787 2.4787 0.9498 1.1529 1.1529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3110.01700021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09211366 PAW double counting = 5914.94482347 -5853.52599789 entropy T*S EENTRO = 0.01648863 eigenvalues EBANDS = -571.39537057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31151894 eV energy without entropy = -90.32800757 energy(sigma->0) = -90.31701515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.4628129E-02 (-0.1287229E-02) number of electron 49.9999983 magnetization augmentation part 2.0667439 magnetization Broyden mixing: rms(total) = 0.16749E-01 rms(broyden)= 0.16740E-01 rms(prec ) = 0.31777E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5807 2.6523 2.2686 0.9511 1.3026 1.1548 1.1548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3111.86861973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01797264 PAW double counting = 5825.92750545 -5764.46145200 entropy T*S EENTRO = 0.01612521 eigenvalues EBANDS = -569.52110260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31614707 eV energy without entropy = -90.33227227 energy(sigma->0) = -90.32152214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1818674E-02 (-0.2264487E-03) number of electron 49.9999983 magnetization augmentation part 2.0661658 magnetization Broyden mixing: rms(total) = 0.12055E-01 rms(broyden)= 0.12055E-01 rms(prec ) = 0.22596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7211 3.3234 2.6318 1.6372 0.9560 1.1889 1.1553 1.1553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3114.17082472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10222515 PAW double counting = 5846.54559754 -5785.08078000 entropy T*S EENTRO = 0.01573321 eigenvalues EBANDS = -567.30334088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31796574 eV energy without entropy = -90.33369895 energy(sigma->0) = -90.32321014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 646 total energy-change (2. order) :-0.4828065E-02 (-0.3674860E-03) number of electron 49.9999983 magnetization augmentation part 2.0626174 magnetization Broyden mixing: rms(total) = 0.73846E-02 rms(broyden)= 0.73767E-02 rms(prec ) = 0.12097E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6836 3.6380 2.5328 2.0840 0.9266 1.1023 1.1023 1.0415 1.0415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3116.47455479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13762458 PAW double counting = 5850.41298135 -5788.94547343 entropy T*S EENTRO = 0.01512796 eigenvalues EBANDS = -565.04192344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32279381 eV energy without entropy = -90.33792176 energy(sigma->0) = -90.32783646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1418929E-02 (-0.5118760E-04) number of electron 49.9999983 magnetization augmentation part 2.0634592 magnetization Broyden mixing: rms(total) = 0.52404E-02 rms(broyden)= 0.52400E-02 rms(prec ) = 0.87927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7362 4.2230 2.4815 2.4815 1.1811 1.1811 1.0048 0.9055 1.0839 1.0839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3116.80956041 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14202180 PAW double counting = 5851.60820375 -5790.13830987 entropy T*S EENTRO = 0.01514371 eigenvalues EBANDS = -564.71513568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32421274 eV energy without entropy = -90.33935645 energy(sigma->0) = -90.32926064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.3064481E-02 (-0.8457322E-04) number of electron 49.9999983 magnetization augmentation part 2.0630117 magnetization Broyden mixing: rms(total) = 0.40685E-02 rms(broyden)= 0.40657E-02 rms(prec ) = 0.60166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8489 5.6645 2.6976 2.3207 1.6366 1.0700 1.0700 1.1019 1.1019 0.9128 0.9128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3117.38195473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15539635 PAW double counting = 5857.99538444 -5796.52958986 entropy T*S EENTRO = 0.01527663 eigenvalues EBANDS = -564.15521400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32727722 eV energy without entropy = -90.34255384 energy(sigma->0) = -90.33236943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.1305409E-02 (-0.2173586E-04) number of electron 49.9999983 magnetization augmentation part 2.0638458 magnetization Broyden mixing: rms(total) = 0.31393E-02 rms(broyden)= 0.31386E-02 rms(prec ) = 0.43996E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8307 5.9061 2.7324 2.5672 1.6969 1.0378 1.0378 1.1131 1.1131 1.0325 1.0325 0.8680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3117.27793360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13916042 PAW double counting = 5851.52961224 -5790.06196103 entropy T*S EENTRO = 0.01524349 eigenvalues EBANDS = -564.24612811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32858263 eV energy without entropy = -90.34382612 energy(sigma->0) = -90.33366379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 727 total energy-change (2. order) :-0.7855301E-03 (-0.1521459E-04) number of electron 49.9999983 magnetization augmentation part 2.0641079 magnetization Broyden mixing: rms(total) = 0.13141E-02 rms(broyden)= 0.13120E-02 rms(prec ) = 0.20879E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8237 6.1792 2.7574 2.5036 1.8319 1.1163 1.1163 1.1323 1.1323 1.0821 1.0821 0.9753 0.9753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3117.30066101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13810660 PAW double counting = 5852.17890054 -5790.71099378 entropy T*S EENTRO = 0.01511809 eigenvalues EBANDS = -564.22326256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32936816 eV energy without entropy = -90.34448624 energy(sigma->0) = -90.33440752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.5468740E-03 (-0.1035410E-04) number of electron 49.9999983 magnetization augmentation part 2.0639122 magnetization Broyden mixing: rms(total) = 0.14230E-02 rms(broyden)= 0.14223E-02 rms(prec ) = 0.18436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9406 7.3182 3.6480 2.6270 2.1510 1.4448 1.0574 1.0574 1.1019 1.1019 0.9692 0.9692 0.9073 0.8742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3117.23008558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13405666 PAW double counting = 5852.12271093 -5790.65506998 entropy T*S EENTRO = 0.01512123 eigenvalues EBANDS = -564.29007226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32991503 eV energy without entropy = -90.34503626 energy(sigma->0) = -90.33495544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1590167E-03 (-0.1072323E-05) number of electron 49.9999983 magnetization augmentation part 2.0639167 magnetization Broyden mixing: rms(total) = 0.12446E-02 rms(broyden)= 0.12446E-02 rms(prec ) = 0.15557E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9091 7.4227 3.7679 2.6014 2.2454 1.5721 1.0549 1.0549 1.0245 1.0245 1.1011 1.1011 0.8972 0.9303 0.9303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3117.22461865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13311929 PAW double counting = 5852.34606385 -5790.87844170 entropy T*S EENTRO = 0.01512769 eigenvalues EBANDS = -564.29474849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33007405 eV energy without entropy = -90.34520174 energy(sigma->0) = -90.33511661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 511 total energy-change (2. order) :-0.8897464E-04 (-0.2032438E-05) number of electron 49.9999983 magnetization augmentation part 2.0639471 magnetization Broyden mixing: rms(total) = 0.45014E-03 rms(broyden)= 0.44945E-03 rms(prec ) = 0.58297E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9229 7.4974 4.1061 2.5758 2.5758 1.7908 1.1495 1.1495 1.0194 1.0194 1.1176 1.1176 1.0116 1.0116 0.9010 0.8002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3117.20869834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13262013 PAW double counting = 5852.17444828 -5790.70675659 entropy T*S EENTRO = 0.01514889 eigenvalues EBANDS = -564.31034934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33016302 eV energy without entropy = -90.34531191 energy(sigma->0) = -90.33521265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.4953887E-04 (-0.8388602E-06) number of electron 49.9999983 magnetization augmentation part 2.0638824 magnetization Broyden mixing: rms(total) = 0.30071E-03 rms(broyden)= 0.30050E-03 rms(prec ) = 0.38510E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9459 7.7747 4.4301 2.6528 2.6528 1.9852 1.5461 1.1048 1.1048 0.9904 0.9904 0.9060 0.9060 1.0637 1.0637 0.9811 0.9811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3117.20777693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13283878 PAW double counting = 5852.31410513 -5790.84657731 entropy T*S EENTRO = 0.01515655 eigenvalues EBANDS = -564.31138274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33021256 eV energy without entropy = -90.34536911 energy(sigma->0) = -90.33526474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1762443E-04 (-0.3536896E-06) number of electron 49.9999983 magnetization augmentation part 2.0638895 magnetization Broyden mixing: rms(total) = 0.40932E-03 rms(broyden)= 0.40924E-03 rms(prec ) = 0.50920E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9799 7.8997 4.8321 2.7932 2.7932 2.1278 1.8460 1.1373 1.1373 1.0427 1.0427 1.1163 1.1163 1.0436 1.0436 0.9501 0.8681 0.8681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3117.21039945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13304129 PAW double counting = 5852.43035014 -5790.96282535 entropy T*S EENTRO = 0.01516687 eigenvalues EBANDS = -564.30898765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33023018 eV energy without entropy = -90.34539706 energy(sigma->0) = -90.33528581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.8276498E-05 (-0.1706658E-06) number of electron 49.9999983 magnetization augmentation part 2.0638895 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1147.93827277 -Hartree energ DENC = -3117.21291196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13320533 PAW double counting = 5852.43150487 -5790.96398156 entropy T*S EENTRO = 0.01516014 eigenvalues EBANDS = -564.30663924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33023846 eV energy without entropy = -90.34539860 energy(sigma->0) = -90.33529184 -------------------------------------------------------------------------------------------------------- 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 -79.6346 2 -79.5020 3 -79.6761 4 -79.5775 5 -93.0877 6 -92.9482 7 -93.1914 8 -93.3364 9 -39.6535 10 -39.5950 11 -39.6053 12 -39.5645 13 -39.6986 14 -39.6860 15 -40.6935 16 -39.6502 17 -39.6926 18 -41.1092 E-fermi : -5.6055 XC(G=0): -2.5687 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2710 2.00000 2 -23.7604 2.00000 3 -23.6671 2.00000 4 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-.279E+01 0.174E+02 0.961E+01 0.749E-03 -.497E-03 0.358E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69837 2.23546 4.89588 -0.158386 -0.126643 0.049226 5.44409 4.70313 4.08642 0.450761 -0.385441 -0.249776 3.25601 3.53262 6.79565 -0.049733 0.208966 0.129099 3.64808 5.85497 5.45949 0.083983 -0.298855 0.188436 3.31051 2.24243 5.78259 -0.007246 -0.154849 -0.116952 5.94371 3.20218 4.44414 0.148611 -0.055219 -0.009019 2.95062 5.15338 6.78848 0.270238 0.059521 -0.336983 4.98554 6.20906 4.47750 -0.098332 -0.315304 0.387687 3.27055 1.02001 6.62796 0.038583 -0.001064 -0.055521 2.15768 2.31114 4.84201 -0.015143 -0.039378 -0.017946 6.54756 2.69631 3.19120 0.059006 -0.279753 0.033537 6.88939 3.30930 5.57931 0.211937 -0.127684 0.092942 1.47858 5.40272 6.71732 0.124567 -0.031917 -0.059101 3.52515 5.70514 8.04938 0.012774 0.004389 -0.107509 3.67183 7.91654 4.31197 -0.488340 0.454249 0.192985 5.05574 6.79245 3.08366 -0.638694 0.111734 0.475353 5.97126 6.94412 5.32782 -0.126967 -0.030357 0.006424 3.29620 7.49423 4.84980 0.182380 1.007606 -0.602879 ----------------------------------------------------------------------------------- total drift: 0.008080 0.005009 0.000186 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3302384611 eV energy without entropy= -90.3453985982 energy(sigma->0) = -90.33529184 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.972 0.005 4.214 2 1.236 2.998 0.005 4.239 3 1.238 2.969 0.005 4.213 4 1.235 2.965 0.004 4.205 5 0.673 0.958 0.306 1.936 6 0.674 0.972 0.320 1.967 7 0.670 0.944 0.298 1.912 8 0.667 0.926 0.298 1.890 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.158 0.001 0.000 0.160 16 0.149 0.001 0.000 0.149 17 0.151 0.001 0.000 0.152 18 0.148 0.002 0.000 0.150 -------------------------------------------------- tot 9.15 15.71 1.24 26.10 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): 160.615 User time (sec): 159.755 System time (sec): 0.860 Elapsed time (sec): 160.750 Maximum memory used (kb): 891316. Average memory used (kb): N/A Minor page faults: 134373 Major page faults: 0 Voluntary context switches: 3612