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 01:16:55 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 0.238 0.479- 5 1.64 6 1.64 2 0.540 0.476 0.374- 6 1.64 8 1.65 3 0.331 0.374 0.666- 5 1.64 7 1.65 4 0.278 0.633 0.600- 18 0.97 7 1.65 5 0.329 0.243 0.567- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.594 0.333 0.432- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.264 0.516 0.716- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.532 0.641 0.377- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.326 0.120 0.652- 5 1.49 10 0.213 0.248 0.474- 5 1.49 11 0.663 0.261 0.322- 6 1.49 12 0.684 0.356 0.549- 6 1.49 13 0.118 0.496 0.738- 7 1.49 14 0.337 0.558 0.839- 7 1.49 15 0.393 0.686 0.353- 8 1.48 16 0.622 0.696 0.271- 8 1.49 17 0.578 0.692 0.510- 8 1.50 18 0.340 0.706 0.613- 4 0.97 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) 0.467616680 0.238032510 0.479012110 0.539853110 0.476074470 0.374283920 0.330624100 0.374044010 0.666268250 0.278024060 0.633024680 0.599580090 0.329304420 0.242627020 0.567401310 0.593540880 0.332561620 0.432162700 0.264097620 0.516218860 0.715694860 0.532404810 0.640632330 0.376968330 0.325646260 0.120262500 0.651536620 0.213431910 0.248308280 0.474153600 0.663100410 0.261114440 0.322092920 0.684222390 0.355615180 0.548619060 0.118213750 0.496002850 0.737699890 0.336738930 0.558483180 0.838876900 0.393241620 0.686142900 0.352591590 0.621763010 0.695580670 0.270874980 0.578472710 0.691610570 0.510208140 0.339789440 0.706181890 0.613032740 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) 0.46761668 0.23803251 0.47901211 0.53985311 0.47607447 0.37428392 0.33062410 0.37404401 0.66626825 0.27802406 0.63302468 0.59958009 0.32930442 0.24262702 0.56740131 0.59354088 0.33256162 0.43216270 0.26409762 0.51621886 0.71569486 0.53240481 0.64063233 0.37696833 0.32564626 0.12026250 0.65153662 0.21343191 0.24830828 0.47415360 0.66310041 0.26111444 0.32209292 0.68422239 0.35561518 0.54861906 0.11821375 0.49600285 0.73769989 0.33673893 0.55848318 0.83887690 0.39324162 0.68614290 0.35259159 0.62176301 0.69558067 0.27087498 0.57847271 0.69161057 0.51020814 0.33978944 0.70618189 0.61303274 position of ions in cartesian coordinates (Angst): 4.67616680 2.38032510 4.79012110 5.39853110 4.76074470 3.74283920 3.30624100 3.74044010 6.66268250 2.78024060 6.33024680 5.99580090 3.29304420 2.42627020 5.67401310 5.93540880 3.32561620 4.32162700 2.64097620 5.16218860 7.15694860 5.32404810 6.40632330 3.76968330 3.25646260 1.20262500 6.51536620 2.13431910 2.48308280 4.74153600 6.63100410 2.61114440 3.22092920 6.84222390 3.55615180 5.48619060 1.18213750 4.96002850 7.37699890 3.36738930 5.58483180 8.38876900 3.93241620 6.86142900 3.52591590 6.21763010 6.95580670 2.70874980 5.78472710 6.91610570 5.10208140 3.39789440 7.06181890 6.13032740 -------------------------------------------------------------------------------------------------------- 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 1341 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) : 0.3648519E+03 (-0.1432758E+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 = 901.20391542 -Hartree energ DENC = -2695.59412486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89600918 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00063904 eigenvalues EBANDS = -273.37803306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.85194564 eV energy without entropy = 364.85258468 energy(sigma->0) = 364.85215865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3607796E+03 (-0.3460896E+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 = 901.20391542 -Hartree energ DENC = -2695.59412486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89600918 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00426846 eigenvalues EBANDS = -634.16249721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.07238899 eV energy without entropy = 4.06812053 energy(sigma->0) = 4.07096617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9957118E+02 (-0.9923835E+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 = 901.20391542 -Hartree energ DENC = -2695.59412486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89600918 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01903047 eigenvalues EBANDS = -733.74843664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.49878843 eV energy without entropy = -95.51781890 energy(sigma->0) = -95.50513192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4676024E+01 (-0.4665141E+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 = 901.20391542 -Hartree energ DENC = -2695.59412486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89600918 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02568899 eigenvalues EBANDS = -738.43111958 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17481285 eV energy without entropy = -100.20050184 energy(sigma->0) = -100.18337585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9237343E-01 (-0.9233017E-01) number of electron 50.0000018 magnetization augmentation part 2.6722874 magnetization Broyden mixing: rms(total) = 0.22206E+01 rms(broyden)= 0.22196E+01 rms(prec ) = 0.27310E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2695.59412486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.89600918 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02525328 eigenvalues EBANDS = -738.52305730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26718628 eV energy without entropy = -100.29243956 energy(sigma->0) = -100.27560404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8603882E+01 (-0.3088648E+01) number of electron 50.0000016 magnetization augmentation part 2.1111043 magnetization Broyden mixing: rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01 rms(prec ) = 0.13024E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1682 1.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2798.54090360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63985686 PAW double counting = 3102.82058148 -3041.23302578 entropy T*S EENTRO = 0.02091122 eigenvalues EBANDS = -632.20979104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66330423 eV energy without entropy = -91.68421545 energy(sigma->0) = -91.67027464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8199160E+00 (-0.1824227E+00) number of electron 50.0000015 magnetization augmentation part 2.0233316 magnetization Broyden mixing: rms(total) = 0.48308E+00 rms(broyden)= 0.48302E+00 rms(prec ) = 0.59040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2600 1.1403 1.3797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2824.85091068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72910138 PAW double counting = 4727.77300379 -4666.30064872 entropy T*S EENTRO = 0.01948475 eigenvalues EBANDS = -607.05248538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84338823 eV energy without entropy = -90.86287299 energy(sigma->0) = -90.84988315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3850654E+00 (-0.5563543E-01) number of electron 50.0000015 magnetization augmentation part 2.0462972 magnetization Broyden mixing: rms(total) = 0.16887E+00 rms(broyden)= 0.16886E+00 rms(prec ) = 0.23093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.2031 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2839.90540816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96218379 PAW double counting = 5434.17592935 -5372.70591863 entropy T*S EENTRO = 0.01865621 eigenvalues EBANDS = -592.84283199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45832282 eV energy without entropy = -90.47697903 energy(sigma->0) = -90.46454155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8933821E-01 (-0.1385946E-01) number of electron 50.0000015 magnetization augmentation part 2.0499131 magnetization Broyden mixing: rms(total) = 0.43322E-01 rms(broyden)= 0.43299E-01 rms(prec ) = 0.86947E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5126 2.3688 1.1091 1.1091 1.4632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2856.14053920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99972101 PAW double counting = 5741.79970672 -5680.38573726 entropy T*S EENTRO = 0.01841018 eigenvalues EBANDS = -577.49961267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36898461 eV energy without entropy = -90.38739478 energy(sigma->0) = -90.37512133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6255373E-02 (-0.4772071E-02) number of electron 50.0000015 magnetization augmentation part 2.0389306 magnetization Broyden mixing: rms(total) = 0.32342E-01 rms(broyden)= 0.32329E-01 rms(prec ) = 0.55162E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5393 2.2753 2.2753 0.9100 1.1178 1.1178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2865.05847805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37119766 PAW double counting = 5776.13404028 -5714.73461451 entropy T*S EENTRO = 0.01772284 eigenvalues EBANDS = -568.93166407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36272923 eV energy without entropy = -90.38045207 energy(sigma->0) = -90.36863684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3636228E-02 (-0.7261724E-03) number of electron 50.0000015 magnetization augmentation part 2.0410927 magnetization Broyden mixing: rms(total) = 0.14623E-01 rms(broyden)= 0.14621E-01 rms(prec ) = 0.33443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5506 2.6985 1.9391 1.0424 1.1591 1.2324 1.2324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2866.18071289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32579462 PAW double counting = 5724.32060192 -5662.88853034 entropy T*S EENTRO = 0.01767581 eigenvalues EBANDS = -567.80026120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36636546 eV energy without entropy = -90.38404127 energy(sigma->0) = -90.37225740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3362554E-02 (-0.7239595E-03) number of electron 50.0000015 magnetization augmentation part 2.0453622 magnetization Broyden mixing: rms(total) = 0.13082E-01 rms(broyden)= 0.13072E-01 rms(prec ) = 0.23535E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5292 2.6421 2.6421 0.9544 1.1402 1.1402 1.0928 1.0928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2868.67682692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39752782 PAW double counting = 5721.99465976 -5660.54896722 entropy T*S EENTRO = 0.01778584 eigenvalues EBANDS = -565.39297392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36972801 eV energy without entropy = -90.38751385 energy(sigma->0) = -90.37565663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2787844E-02 (-0.1544449E-03) number of electron 50.0000015 magnetization augmentation part 2.0444181 magnetization Broyden mixing: rms(total) = 0.80730E-02 rms(broyden)= 0.80718E-02 rms(prec ) = 0.15246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6643 3.3925 2.5174 2.1319 0.9332 1.0911 1.0911 1.0785 1.0785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2869.49372799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37762414 PAW double counting = 5701.27602624 -5639.82641170 entropy T*S EENTRO = 0.01754451 eigenvalues EBANDS = -564.56263767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37251586 eV energy without entropy = -90.39006037 energy(sigma->0) = -90.37836403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3032160E-02 (-0.1337215E-03) number of electron 50.0000015 magnetization augmentation part 2.0430136 magnetization Broyden mixing: rms(total) = 0.57888E-02 rms(broyden)= 0.57859E-02 rms(prec ) = 0.93041E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7165 4.3727 2.4316 2.4316 1.1417 1.1417 1.0517 0.8835 0.9970 0.9970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2871.01698019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41773001 PAW double counting = 5713.84937208 -5652.40064482 entropy T*S EENTRO = 0.01739469 eigenvalues EBANDS = -563.08148640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37554802 eV energy without entropy = -90.39294271 energy(sigma->0) = -90.38134625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2290058E-02 (-0.4057901E-04) number of electron 50.0000015 magnetization augmentation part 2.0420484 magnetization Broyden mixing: rms(total) = 0.43059E-02 rms(broyden)= 0.43046E-02 rms(prec ) = 0.64327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7666 5.1332 2.6708 2.2880 1.0616 1.0616 1.4159 1.0821 1.0821 0.9353 0.9353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2871.54755017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43116362 PAW double counting = 5718.53552132 -5657.08977346 entropy T*S EENTRO = 0.01741709 eigenvalues EBANDS = -562.56368309 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37783808 eV energy without entropy = -90.39525517 energy(sigma->0) = -90.38364377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1361790E-02 (-0.6287432E-04) number of electron 50.0000015 magnetization augmentation part 2.0438596 magnetization Broyden mixing: rms(total) = 0.32046E-02 rms(broyden)= 0.32009E-02 rms(prec ) = 0.45750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8640 5.8104 2.9177 2.6446 1.7827 1.0268 1.0268 1.1512 1.1512 1.1881 0.9291 0.8750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2871.44505996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41487799 PAW double counting = 5712.25973476 -5650.80967854 entropy T*S EENTRO = 0.01744566 eigenvalues EBANDS = -562.65558640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37919987 eV energy without entropy = -90.39664553 energy(sigma->0) = -90.38501509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) :-0.8912350E-03 (-0.1510834E-04) number of electron 50.0000015 magnetization augmentation part 2.0438495 magnetization Broyden mixing: rms(total) = 0.20417E-02 rms(broyden)= 0.20414E-02 rms(prec ) = 0.26346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8354 6.3038 2.9779 2.4721 2.0899 1.0234 1.0234 1.1319 1.1319 1.0661 0.9627 0.9627 0.8784 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2871.53565374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41580253 PAW double counting = 5714.87530032 -5653.42586442 entropy T*S EENTRO = 0.01738447 eigenvalues EBANDS = -562.56612688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38009110 eV energy without entropy = -90.39747557 energy(sigma->0) = -90.38588592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1651402E-03 (-0.4769416E-05) number of electron 50.0000015 magnetization augmentation part 2.0436412 magnetization Broyden mixing: rms(total) = 0.98678E-03 rms(broyden)= 0.98619E-03 rms(prec ) = 0.13817E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9064 6.7609 3.3648 2.4307 2.3606 1.5044 1.0398 1.0398 1.1674 1.1674 1.0779 1.0779 0.8957 0.8957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2871.50621457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41392213 PAW double counting = 5714.79972364 -5653.35022927 entropy T*S EENTRO = 0.01738201 eigenvalues EBANDS = -562.59390680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38025624 eV energy without entropy = -90.39763825 energy(sigma->0) = -90.38605025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 540 total energy-change (2. order) :-0.2114569E-03 (-0.3087097E-05) number of electron 50.0000015 magnetization augmentation part 2.0433729 magnetization Broyden mixing: rms(total) = 0.32624E-03 rms(broyden)= 0.32541E-03 rms(prec ) = 0.53164E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9352 7.3630 4.0126 2.6428 2.2715 1.6693 1.0181 1.0181 1.1073 1.1073 1.0803 1.0803 0.9758 0.8733 0.8733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2871.51250172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41445360 PAW double counting = 5716.16778235 -5654.71855042 entropy T*S EENTRO = 0.01737229 eigenvalues EBANDS = -562.58809041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38046770 eV energy without entropy = -90.39783998 energy(sigma->0) = -90.38625846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5220610E-04 (-0.4409098E-06) number of electron 50.0000015 magnetization augmentation part 2.0433141 magnetization Broyden mixing: rms(total) = 0.39443E-03 rms(broyden)= 0.39434E-03 rms(prec ) = 0.51937E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9419 7.5022 4.0647 2.6199 2.0633 2.0633 1.2324 1.2324 1.0642 1.0642 1.2086 1.2086 0.9591 0.9591 0.9866 0.8992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2871.50724186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41432577 PAW double counting = 5716.34330293 -5654.89415514 entropy T*S EENTRO = 0.01736818 eigenvalues EBANDS = -562.59318641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38051991 eV energy without entropy = -90.39788809 energy(sigma->0) = -90.38630930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.4757876E-04 (-0.7616603E-06) number of electron 50.0000015 magnetization augmentation part 2.0432784 magnetization Broyden mixing: rms(total) = 0.46182E-03 rms(broyden)= 0.46169E-03 rms(prec ) = 0.58309E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9930 7.7607 4.5475 2.6960 2.6960 2.2196 1.6926 1.0370 1.0370 1.1509 1.1509 1.0998 1.0998 0.9565 0.9565 0.8938 0.8938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2871.50660320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41464627 PAW double counting = 5715.78287211 -5654.33390612 entropy T*S EENTRO = 0.01736880 eigenvalues EBANDS = -562.59401198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38056748 eV energy without entropy = -90.39793628 energy(sigma->0) = -90.38635708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1460656E-04 (-0.3531332E-06) number of electron 50.0000015 magnetization augmentation part 2.0433306 magnetization Broyden mixing: rms(total) = 0.31543E-03 rms(broyden)= 0.31538E-03 rms(prec ) = 0.39342E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9466 7.7601 4.6641 2.7931 2.7931 2.1472 1.7655 1.0869 1.0869 1.0785 1.0785 1.0972 1.0972 1.0038 1.0038 0.9025 0.8671 0.8671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2871.48960909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41373408 PAW double counting = 5715.22400375 -5653.77484481 entropy T*S EENTRO = 0.01737103 eigenvalues EBANDS = -562.61030367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38058209 eV energy without entropy = -90.39795312 energy(sigma->0) = -90.38637243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1504862E-05 (-0.3134095E-06) number of electron 50.0000015 magnetization augmentation part 2.0433306 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.20391542 -Hartree energ DENC = -2871.48586541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41348177 PAW double counting = 5715.16106388 -5653.71183139 entropy T*S EENTRO = 0.01737147 eigenvalues EBANDS = -562.61387054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38058360 eV energy without entropy = -90.39795506 energy(sigma->0) = -90.38637408 -------------------------------------------------------------------------------------------------------- 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 -79.6531 2 -79.6506 3 -79.6760 4 -79.6650 5 -93.1261 6 -93.0701 7 -93.0229 8 -92.7290 9 -39.6955 10 -39.6669 11 -39.5940 12 -39.5941 13 -39.5809 14 -39.6630 15 -39.6593 16 -39.6277 17 -39.7350 18 -44.0561 E-fermi : -5.7561 XC(G=0): -2.6495 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2377 2.00000 2 -24.0151 2.00000 3 -23.6490 2.00000 4 -23.3280 2.00000 5 -14.0524 2.00000 6 -13.4187 2.00000 7 -12.5949 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0.134E+02 0.238E+02 0.325E+02 -.100E-02 0.906E-03 0.889E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67617 2.38033 4.79012 0.013507 0.010705 0.000884 5.39853 4.76074 3.74284 -0.028283 0.038384 -0.008097 3.30624 3.74044 6.66268 -0.062441 -0.012480 -0.013893 2.78024 6.33025 5.99580 -0.144087 -0.072153 -0.011577 3.29304 2.42627 5.67401 0.031332 0.092482 0.039368 5.93541 3.32562 4.32163 0.074017 0.018297 -0.037419 2.64098 5.16219 7.15695 -0.037897 -0.021306 0.056454 5.32405 6.40632 3.76968 0.121129 -0.015697 -0.014240 3.25646 1.20263 6.51537 -0.005488 -0.026955 0.020659 2.13432 2.48308 4.74154 -0.032874 0.018813 0.010434 6.63100 2.61114 3.22093 -0.004599 -0.021103 0.005693 6.84222 3.55615 5.48619 -0.041869 0.024848 -0.025189 1.18214 4.96003 7.37700 0.055051 -0.034781 0.009785 3.36739 5.58483 8.38877 -0.034219 -0.030248 -0.003872 3.93242 6.86143 3.52592 -0.040925 -0.013185 -0.057723 6.21763 6.95581 2.70875 0.026595 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2.951 0.010 4.205 5 0.672 0.957 0.306 1.935 6 0.670 0.957 0.309 1.937 7 0.673 0.960 0.300 1.932 8 0.687 0.978 0.204 1.868 9 0.153 0.001 0.000 0.153 10 0.152 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 0.152 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 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): 160.421 User time (sec): 159.533 System time (sec): 0.888 Elapsed time (sec): 160.599 Maximum memory used (kb): 890744. Average memory used (kb): N/A Minor page faults: 175012 Major page faults: 0 Voluntary context switches: 2954