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 09:48:29 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 0.458 0.262 0.482- 6 1.64 5 1.64 2 0.545 0.492 0.373- 6 1.64 8 1.65 3 0.305 0.363 0.682- 5 1.63 7 1.64 4 0.294 0.630 0.627- 18 0.97 7 1.65 5 0.324 0.241 0.575- 10 1.48 9 1.48 3 1.63 1 1.64 6 0.590 0.345 0.432- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.251 0.510 0.732- 14 1.48 13 1.48 3 1.64 4 1.65 8 0.564 0.656 0.372- 15 1.49 17 1.50 16 1.51 2 1.65 9 0.342 0.115 0.651- 5 1.48 10 0.208 0.236 0.483- 5 1.48 11 0.652 0.269 0.320- 6 1.49 12 0.684 0.363 0.546- 6 1.49 13 0.104 0.500 0.751- 7 1.48 14 0.320 0.548 0.857- 7 1.48 15 0.429 0.717 0.364- 8 1.49 16 0.644 0.696 0.250- 8 1.51 17 0.633 0.700 0.498- 8 1.50 18 0.265 0.630 0.535- 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) 0.457722110 0.261856490 0.482122300 0.544855220 0.491528670 0.372719160 0.305339460 0.363368500 0.681778490 0.293533300 0.630395220 0.627446610 0.324285780 0.241003390 0.575207270 0.589687610 0.345090900 0.431919740 0.250742550 0.509988870 0.732123500 0.563887540 0.655630990 0.372100510 0.341621600 0.114896870 0.651345630 0.207973470 0.235874640 0.483366790 0.651840300 0.268556130 0.320459180 0.684460210 0.363380050 0.545906470 0.103921520 0.499758460 0.750927160 0.319686030 0.547554200 0.857170340 0.428620060 0.716958780 0.363584480 0.643735720 0.695983160 0.250425780 0.633369800 0.700252100 0.497605770 0.264803790 0.630440560 0.534848410 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) 0.45772211 0.26185649 0.48212230 0.54485522 0.49152867 0.37271916 0.30533946 0.36336850 0.68177849 0.29353330 0.63039522 0.62744661 0.32428578 0.24100339 0.57520727 0.58968761 0.34509090 0.43191974 0.25074255 0.50998887 0.73212350 0.56388754 0.65563099 0.37210051 0.34162160 0.11489687 0.65134563 0.20797347 0.23587464 0.48336679 0.65184030 0.26855613 0.32045918 0.68446021 0.36338005 0.54590647 0.10392152 0.49975846 0.75092716 0.31968603 0.54755420 0.85717034 0.42862006 0.71695878 0.36358448 0.64373572 0.69598316 0.25042578 0.63336980 0.70025210 0.49760577 0.26480379 0.63044056 0.53484841 position of ions in cartesian coordinates (Angst): 4.57722110 2.61856490 4.82122300 5.44855220 4.91528670 3.72719160 3.05339460 3.63368500 6.81778490 2.93533300 6.30395220 6.27446610 3.24285780 2.41003390 5.75207270 5.89687610 3.45090900 4.31919740 2.50742550 5.09988870 7.32123500 5.63887540 6.55630990 3.72100510 3.41621600 1.14896870 6.51345630 2.07973470 2.35874640 4.83366790 6.51840300 2.68556130 3.20459180 6.84460210 3.63380050 5.45906470 1.03921520 4.99758460 7.50927160 3.19686030 5.47554200 8.57170340 4.28620060 7.16958780 3.63584480 6.43735720 6.95983160 2.50425780 6.33369800 7.00252100 4.97605770 2.64803790 6.30440560 5.34848410 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1345 Maximum index for augmentation-charges 4058 (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) : 0.3632761E+03 (-0.1432322E+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 = 844.14472305 -Hartree energ DENC = -2638.67389620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78961727 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00032140 eigenvalues EBANDS = -274.70888833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.27605238 eV energy without entropy = 363.27637378 energy(sigma->0) = 363.27615952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3622121E+03 (-0.3497338E+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 = 844.14472305 -Hartree energ DENC = -2638.67389620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78961727 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144961 eigenvalues EBANDS = -636.92275034 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.06396139 eV energy without entropy = 1.06251178 energy(sigma->0) = 1.06347818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9710084E+02 (-0.9679292E+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 = 844.14472305 -Hartree energ DENC = -2638.67389620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78961727 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02210118 eigenvalues EBANDS = -734.04424435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03688105 eV energy without entropy = -96.05898224 energy(sigma->0) = -96.04424811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4273824E+01 (-0.4264568E+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 = 844.14472305 -Hartree energ DENC = -2638.67389620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78961727 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02774352 eigenvalues EBANDS = -738.32371071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31070508 eV energy without entropy = -100.33844860 energy(sigma->0) = -100.31995292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8289161E-01 (-0.8286891E-01) number of electron 49.9999960 magnetization augmentation part 2.6810077 magnetization Broyden mixing: rms(total) = 0.22276E+01 rms(broyden)= 0.22265E+01 rms(prec ) = 0.27403E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2638.67389620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78961727 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02745357 eigenvalues EBANDS = -738.40631237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.39359669 eV energy without entropy = -100.42105026 energy(sigma->0) = -100.40274788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8693107E+01 (-0.3145418E+01) number of electron 49.9999964 magnetization augmentation part 2.1165576 magnetization Broyden mixing: rms(total) = 0.11706E+01 rms(broyden)= 0.11702E+01 rms(prec ) = 0.13049E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 1.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2742.42763643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57890233 PAW double counting = 3108.14544566 -3046.57395868 entropy T*S EENTRO = 0.02608769 eigenvalues EBANDS = -631.22920464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70048982 eV energy without entropy = -91.72657751 energy(sigma->0) = -91.70918571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8351069E+00 (-0.1793468E+00) number of electron 49.9999966 magnetization augmentation part 2.0303068 magnetization Broyden mixing: rms(total) = 0.48444E+00 rms(broyden)= 0.48437E+00 rms(prec ) = 0.59185E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2603 1.1319 1.3887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2768.65766446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67190183 PAW double counting = 4730.59828710 -4669.14098687 entropy T*S EENTRO = 0.02578049 eigenvalues EBANDS = -606.14257527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86538293 eV energy without entropy = -90.89116342 energy(sigma->0) = -90.87397642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3894161E+00 (-0.5544325E-01) number of electron 49.9999966 magnetization augmentation part 2.0511623 magnetization Broyden mixing: rms(total) = 0.16943E+00 rms(broyden)= 0.16942E+00 rms(prec ) = 0.23134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 2.1967 1.1016 1.1016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2784.02370080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93414077 PAW double counting = 5449.18873922 -5387.73814008 entropy T*S EENTRO = 0.02539738 eigenvalues EBANDS = -591.64227753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47596680 eV energy without entropy = -90.50136418 energy(sigma->0) = -90.48443259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8961961E-01 (-0.1334456E-01) number of electron 49.9999965 magnetization augmentation part 2.0550493 magnetization Broyden mixing: rms(total) = 0.43586E-01 rms(broyden)= 0.43564E-01 rms(prec ) = 0.87505E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5070 2.3618 1.1094 1.1094 1.4473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2800.01300347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96186442 PAW double counting = 5754.11012702 -5692.71273613 entropy T*S EENTRO = 0.02526902 eigenvalues EBANDS = -576.53774229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38634719 eV energy without entropy = -90.41161621 energy(sigma->0) = -90.39477019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6233300E-02 (-0.4424192E-02) number of electron 49.9999966 magnetization augmentation part 2.0449683 magnetization Broyden mixing: rms(total) = 0.32567E-01 rms(broyden)= 0.32552E-01 rms(prec ) = 0.57650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4881 2.1568 2.1568 0.9018 1.1126 1.1126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2808.13881010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31021810 PAW double counting = 5786.57748523 -5725.19404163 entropy T*S EENTRO = 0.02520992 eigenvalues EBANDS = -568.74004968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38011389 eV energy without entropy = -90.40532381 energy(sigma->0) = -90.38851720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4101911E-02 (-0.6612831E-03) number of electron 49.9999966 magnetization augmentation part 2.0482880 magnetization Broyden mixing: rms(total) = 0.11629E-01 rms(broyden)= 0.11619E-01 rms(prec ) = 0.33714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 2.6254 2.1958 1.0262 1.0262 1.1247 1.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2809.32278551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26737664 PAW double counting = 5737.18910022 -5675.77260360 entropy T*S EENTRO = 0.02530326 eigenvalues EBANDS = -567.55048106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38421580 eV energy without entropy = -90.40951906 energy(sigma->0) = -90.39265022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3091515E-02 (-0.4675969E-03) number of electron 49.9999966 magnetization augmentation part 2.0496646 magnetization Broyden mixing: rms(total) = 0.11116E-01 rms(broyden)= 0.11113E-01 rms(prec ) = 0.23138E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 2.7143 2.7143 1.1829 1.1829 0.9835 1.0371 1.0371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2812.18205740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35803401 PAW double counting = 5739.32620045 -5677.90133101 entropy T*S EENTRO = 0.02526300 eigenvalues EBANDS = -564.79329061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38730732 eV energy without entropy = -90.41257031 energy(sigma->0) = -90.39572831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 751 total energy-change (2. order) :-0.4286813E-02 (-0.1371780E-03) number of electron 49.9999966 magnetization augmentation part 2.0496959 magnetization Broyden mixing: rms(total) = 0.80012E-02 rms(broyden)= 0.79996E-02 rms(prec ) = 0.14373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7043 3.6704 2.3880 2.3880 0.9446 1.1055 1.1055 1.0160 1.0160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2813.50143443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35552048 PAW double counting = 5721.26496167 -5659.83156625 entropy T*S EENTRO = 0.02522334 eigenvalues EBANDS = -563.48417318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39159413 eV energy without entropy = -90.41681747 energy(sigma->0) = -90.40000191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3493511E-02 (-0.1325022E-03) number of electron 49.9999966 magnetization augmentation part 2.0475887 magnetization Broyden mixing: rms(total) = 0.52618E-02 rms(broyden)= 0.52595E-02 rms(prec ) = 0.82735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7735 4.6732 2.6408 2.2437 1.2057 1.1281 1.1281 0.9278 1.0071 1.0071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2815.01077221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40462747 PAW double counting = 5737.74731537 -5676.31671898 entropy T*S EENTRO = 0.02522935 eigenvalues EBANDS = -562.02464289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39508764 eV energy without entropy = -90.42031699 energy(sigma->0) = -90.40349742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1913678E-02 (-0.2666164E-04) number of electron 49.9999966 magnetization augmentation part 2.0480653 magnetization Broyden mixing: rms(total) = 0.21012E-02 rms(broyden)= 0.21006E-02 rms(prec ) = 0.41869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8917 5.7386 2.7700 2.3897 1.8236 1.0316 1.0316 1.1020 1.1020 0.9358 0.9923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2815.07870985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38918966 PAW double counting = 5728.13559788 -5666.70323902 entropy T*S EENTRO = 0.02521715 eigenvalues EBANDS = -561.94493138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39700132 eV energy without entropy = -90.42221847 energy(sigma->0) = -90.40540703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.1537252E-02 (-0.3349432E-04) number of electron 49.9999966 magnetization augmentation part 2.0488798 magnetization Broyden mixing: rms(total) = 0.28758E-02 rms(broyden)= 0.28743E-02 rms(prec ) = 0.39160E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8031 5.8716 2.7802 2.4589 1.7141 1.0145 1.0145 0.8864 1.0264 1.0264 1.0207 1.0207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2815.11441630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38342457 PAW double counting = 5727.60049831 -5666.16735347 entropy T*S EENTRO = 0.02522341 eigenvalues EBANDS = -561.90578934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39853857 eV energy without entropy = -90.42376198 energy(sigma->0) = -90.40694637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.2975848E-03 (-0.7059045E-05) number of electron 49.9999966 magnetization augmentation part 2.0484222 magnetization Broyden mixing: rms(total) = 0.14758E-02 rms(broyden)= 0.14752E-02 rms(prec ) = 0.21410E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7998 6.0748 2.8172 2.1488 2.1488 1.0832 1.0832 1.1923 1.1923 1.0198 0.9160 0.9607 0.9607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2815.17497988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38665047 PAW double counting = 5730.34749907 -5668.91534872 entropy T*S EENTRO = 0.02522422 eigenvalues EBANDS = -561.84775558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39883615 eV energy without entropy = -90.42406038 energy(sigma->0) = -90.40724423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.3713618E-03 (-0.7467775E-05) number of electron 49.9999966 magnetization augmentation part 2.0484704 magnetization Broyden mixing: rms(total) = 0.88592E-03 rms(broyden)= 0.88488E-03 rms(prec ) = 0.13385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9080 6.8800 3.6180 2.5675 2.2035 1.4948 1.0921 1.0921 0.9504 0.9628 0.9916 0.9916 0.9797 0.9797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2815.10959896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38219113 PAW double counting = 5730.33016994 -5668.89756684 entropy T*S EENTRO = 0.02521033 eigenvalues EBANDS = -561.90948737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39920752 eV energy without entropy = -90.42441785 energy(sigma->0) = -90.40761096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 506 total energy-change (2. order) :-0.1708551E-03 (-0.1607710E-05) number of electron 49.9999966 magnetization augmentation part 2.0483655 magnetization Broyden mixing: rms(total) = 0.65466E-03 rms(broyden)= 0.65453E-03 rms(prec ) = 0.89661E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9215 7.1012 3.9235 2.5763 2.3166 1.7478 1.0847 1.0847 1.0128 1.0128 1.1066 1.1066 0.9967 0.9152 0.9152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2815.13009990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38279146 PAW double counting = 5731.01236721 -5669.58023917 entropy T*S EENTRO = 0.02520681 eigenvalues EBANDS = -561.88927903 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39937837 eV energy without entropy = -90.42458518 energy(sigma->0) = -90.40778064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7619111E-04 (-0.1394070E-05) number of electron 49.9999966 magnetization augmentation part 2.0483630 magnetization Broyden mixing: rms(total) = 0.22761E-03 rms(broyden)= 0.22703E-03 rms(prec ) = 0.34784E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9715 7.3721 4.3595 2.5722 2.5722 1.8819 1.7037 1.0645 1.0645 1.0211 1.0211 1.0681 1.0681 0.9238 0.9398 0.9398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2815.11965979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38220957 PAW double counting = 5730.44452405 -5669.01221824 entropy T*S EENTRO = 0.02520695 eigenvalues EBANDS = -561.89939135 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39945456 eV energy without entropy = -90.42466151 energy(sigma->0) = -90.40785688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.4363387E-04 (-0.8803242E-06) number of electron 49.9999966 magnetization augmentation part 2.0484381 magnetization Broyden mixing: rms(total) = 0.31697E-03 rms(broyden)= 0.31680E-03 rms(prec ) = 0.40689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9539 7.6055 4.7502 2.7105 2.7105 1.9176 1.7039 1.0915 1.0915 1.0212 1.0212 1.0800 1.0800 0.9336 0.8938 0.8938 0.7577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2815.10571786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38164834 PAW double counting = 5729.97850192 -5668.54605020 entropy T*S EENTRO = 0.02520515 eigenvalues EBANDS = -561.91295979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39949820 eV energy without entropy = -90.42470335 energy(sigma->0) = -90.40789991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.5904381E-05 (-0.1482399E-06) number of electron 49.9999966 magnetization augmentation part 2.0484381 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.14472305 -Hartree energ DENC = -2815.10624155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38172955 PAW double counting = 5730.03728860 -5668.60485836 entropy T*S EENTRO = 0.02520568 eigenvalues EBANDS = -561.91250227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39950410 eV energy without entropy = -90.42470978 energy(sigma->0) = -90.40790599 -------------------------------------------------------------------------------------------------------- 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 -79.6871 2 -79.6250 3 -79.6703 4 -79.5885 5 -93.1193 6 -93.0978 7 -92.9288 8 -92.7864 9 -39.6902 10 -39.7300 11 -39.5746 12 -39.6370 13 -39.5308 14 -39.5631 15 -39.7938 16 -39.6113 17 -39.6518 18 -43.9434 E-fermi : -5.7755 XC(G=0): -2.6708 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1889 2.00000 2 -23.9566 2.00000 3 -23.6203 2.00000 4 -23.3194 2.00000 5 -14.1440 2.00000 6 -13.4211 2.00000 7 -12.6087 2.00000 8 -11.6461 2.00000 9 -10.4667 2.00000 10 -9.7597 2.00000 11 -9.4530 2.00000 12 -9.1032 2.00000 13 -8.9903 2.00000 14 -8.7081 2.00000 15 -8.3447 2.00000 16 -8.0985 2.00000 17 -7.9031 2.00000 18 -7.6712 2.00000 19 -7.2159 2.00000 20 -6.8385 2.00000 21 -6.6854 2.00000 22 -6.4468 2.00002 23 -6.3790 2.00017 24 -6.0546 2.06390 25 -5.9184 1.92948 26 -0.1188 0.00000 27 0.1558 0.00000 28 0.5857 0.00000 29 0.6495 0.00000 30 0.7239 0.00000 31 1.0831 0.00000 32 1.4888 0.00000 33 1.5767 0.00000 34 1.6225 0.00000 35 1.6747 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1894 2.00000 2 -23.9570 2.00000 3 -23.6209 2.00000 4 -23.3198 2.00000 5 -14.1443 2.00000 6 -13.4214 2.00000 7 -12.6092 2.00000 8 -11.6466 2.00000 9 -10.4656 2.00000 10 -9.7604 2.00000 11 -9.4554 2.00000 12 -9.1026 2.00000 13 -8.9901 2.00000 14 -8.7089 2.00000 15 -8.3453 2.00000 16 -8.0988 2.00000 17 -7.9040 2.00000 18 -7.6715 2.00000 19 -7.2169 2.00000 20 -6.8398 2.00000 21 -6.6868 2.00000 22 -6.4485 2.00002 23 -6.3811 2.00016 24 -6.0477 2.06621 25 -5.9258 1.95302 26 -0.0008 0.00000 27 0.2721 0.00000 28 0.5224 0.00000 29 0.6291 0.00000 30 0.7693 0.00000 31 0.9173 0.00000 32 1.1789 0.00000 33 1.4879 0.00000 34 1.6413 0.00000 35 1.8032 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.294E+02 0.157E+03 0.633E+02 0.295E+02 -.169E+03 -.719E+02 -.215E-01 0.125E+02 0.858E+01 0.202E-03 -.850E-03 -.158E-03 -.308E+02 -.441E+02 0.125E+03 0.183E+02 0.405E+02 -.136E+03 0.125E+02 0.357E+01 0.119E+02 0.522E-03 0.162E-03 0.783E-03 0.417E+02 0.691E+02 -.138E+03 -.347E+02 -.731E+02 0.150E+03 -.699E+01 0.399E+01 -.116E+02 -.552E-03 -.272E-03 -.546E-04 0.203E+02 -.184E+03 -.209E+02 0.921E+00 0.208E+03 0.396E+02 -.212E+02 -.239E+02 -.186E+02 -.588E-04 0.638E-03 -.472E-04 0.953E+02 0.145E+03 -.131E+01 -.976E+02 -.148E+03 0.102E+01 0.252E+01 0.267E+01 0.276E+00 -.111E-03 -.411E-03 -.277E-04 -.156E+03 0.672E+02 0.242E+02 0.159E+03 -.682E+02 -.242E+02 -.387E+01 0.973E+00 -.456E-01 0.499E-03 -.155E-02 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3995041003 eV energy without entropy= -90.4247097828 energy(sigma->0) = -90.40790599 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.980 0.004 4.218 2 1.233 2.974 0.005 4.212 3 1.233 2.983 0.004 4.220 4 1.244 2.949 0.010 4.203 5 0.671 0.960 0.313 1.944 6 0.669 0.955 0.308 1.932 7 0.675 0.963 0.303 1.941 8 0.686 0.968 0.200 1.854 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.154 0.001 0.000 0.154 15 0.152 0.001 0.000 0.152 16 0.149 0.001 0.000 0.149 17 0.149 0.001 0.000 0.150 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 157.704 User time (sec): 156.940 System time (sec): 0.764 Elapsed time (sec): 157.887 Maximum memory used (kb): 889628. Average memory used (kb): N/A Minor page faults: 124750 Major page faults: 0 Voluntary context switches: 2904