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 02:15:47 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 0.466 0.241 0.486- 5 1.64 6 1.64 2 0.527 0.482 0.385- 6 1.64 8 1.65 3 0.321 0.361 0.681- 5 1.64 7 1.64 4 0.321 0.609 0.591- 18 0.97 7 1.65 5 0.329 0.236 0.576- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.587 0.339 0.434- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.270 0.513 0.715- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.539 0.647 0.380- 16 1.49 17 1.50 15 1.50 2 1.65 9 0.331 0.110 0.655- 5 1.49 10 0.211 0.240 0.485- 5 1.49 11 0.650 0.270 0.318- 6 1.49 12 0.683 0.361 0.546- 6 1.49 13 0.121 0.515 0.723- 7 1.49 14 0.332 0.554 0.844- 7 1.49 15 0.406 0.710 0.352- 8 1.50 16 0.631 0.682 0.267- 8 1.49 17 0.595 0.701 0.507- 8 1.50 18 0.291 0.702 0.588- 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) 0.465978580 0.240762900 0.486201040 0.526648100 0.482437030 0.384513850 0.321402060 0.361176010 0.680649670 0.321295150 0.609126440 0.590758940 0.328657350 0.235603050 0.575547170 0.587030840 0.338669580 0.433779530 0.269668710 0.513057010 0.714865070 0.538994630 0.646993220 0.379566550 0.330749470 0.110025550 0.655094700 0.210743230 0.239566940 0.484602610 0.650327130 0.270224930 0.318085940 0.683018370 0.361214700 0.545730650 0.120830110 0.515247100 0.723123930 0.331765390 0.553618410 0.844009840 0.405757200 0.710035040 0.352445780 0.630684120 0.682275990 0.266911600 0.595489070 0.700903760 0.507214000 0.291046630 0.701580330 0.587957050 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) 0.46597858 0.24076290 0.48620104 0.52664810 0.48243703 0.38451385 0.32140206 0.36117601 0.68064967 0.32129515 0.60912644 0.59075894 0.32865735 0.23560305 0.57554717 0.58703084 0.33866958 0.43377953 0.26966871 0.51305701 0.71486507 0.53899463 0.64699322 0.37956655 0.33074947 0.11002555 0.65509470 0.21074323 0.23956694 0.48460261 0.65032713 0.27022493 0.31808594 0.68301837 0.36121470 0.54573065 0.12083011 0.51524710 0.72312393 0.33176539 0.55361841 0.84400984 0.40575720 0.71003504 0.35244578 0.63068412 0.68227599 0.26691160 0.59548907 0.70090376 0.50721400 0.29104663 0.70158033 0.58795705 position of ions in cartesian coordinates (Angst): 4.65978580 2.40762900 4.86201040 5.26648100 4.82437030 3.84513850 3.21402060 3.61176010 6.80649670 3.21295150 6.09126440 5.90758940 3.28657350 2.35603050 5.75547170 5.87030840 3.38669580 4.33779530 2.69668710 5.13057010 7.14865070 5.38994630 6.46993220 3.79566550 3.30749470 1.10025550 6.55094700 2.10743230 2.39566940 4.84602610 6.50327130 2.70224930 3.18085940 6.83018370 3.61214700 5.45730650 1.20830110 5.15247100 7.23123930 3.31765390 5.53618410 8.44009840 4.05757200 7.10035040 3.52445780 6.30684120 6.82275990 2.66911600 5.95489070 7.00903760 5.07214000 2.91046630 7.01580330 5.87957050 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3666470E+03 (-0.1431905E+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 = 953.88000886 -Hartree energ DENC = -2747.93327931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93507944 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00350831 eigenvalues EBANDS = -271.96317435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.64696094 eV energy without entropy = 366.64345262 energy(sigma->0) = 366.64579150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3643974E+03 (-0.3532107E+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 = 953.88000886 -Hartree energ DENC = -2747.93327931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93507944 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -636.35847798 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.24959847 eV energy without entropy = 2.24814900 energy(sigma->0) = 2.24911531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9799899E+02 (-0.9769289E+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 = 953.88000886 -Hartree energ DENC = -2747.93327931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93507944 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02644342 eigenvalues EBANDS = -734.38246633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.74939593 eV energy without entropy = -95.77583935 energy(sigma->0) = -95.75821041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4430335E+01 (-0.4420554E+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 = 953.88000886 -Hartree energ DENC = -2747.93327931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93507944 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03119223 eigenvalues EBANDS = -738.81755040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17973120 eV energy without entropy = -100.21092342 energy(sigma->0) = -100.19012861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8819167E-01 (-0.8815712E-01) number of electron 50.0000139 magnetization augmentation part 2.6720441 magnetization Broyden mixing: rms(total) = 0.22231E+01 rms(broyden)= 0.22220E+01 rms(prec ) = 0.27335E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2747.93327931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93507944 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03081138 eigenvalues EBANDS = -738.90536122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26792287 eV energy without entropy = -100.29873425 energy(sigma->0) = -100.27819333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8584015E+01 (-0.3068212E+01) number of electron 50.0000119 magnetization augmentation part 2.1124150 magnetization Broyden mixing: rms(total) = 0.11622E+01 rms(broyden)= 0.11618E+01 rms(prec ) = 0.12987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1759 1.1759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2851.09976265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63730093 PAW double counting = 3107.21969963 -3045.63227806 entropy T*S EENTRO = 0.02621075 eigenvalues EBANDS = -632.35023881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68390814 eV energy without entropy = -91.71011890 energy(sigma->0) = -91.69264506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8431622E+00 (-0.1822702E+00) number of electron 50.0000118 magnetization augmentation part 2.0258048 magnetization Broyden mixing: rms(total) = 0.48209E+00 rms(broyden)= 0.48202E+00 rms(prec ) = 0.59162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2700 1.1393 1.4006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2878.09658923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74776376 PAW double counting = 4731.33506319 -4669.86552069 entropy T*S EENTRO = 0.02644129 eigenvalues EBANDS = -606.50306434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84074597 eV energy without entropy = -90.86718726 energy(sigma->0) = -90.84955973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4015576E+00 (-0.5631984E-01) number of electron 50.0000118 magnetization augmentation part 2.0484119 magnetization Broyden mixing: rms(total) = 0.16648E+00 rms(broyden)= 0.16646E+00 rms(prec ) = 0.23287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4622 2.1866 1.1000 1.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2893.67410513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.00094784 PAW double counting = 5451.21460429 -5389.75125819 entropy T*S EENTRO = 0.02605087 eigenvalues EBANDS = -591.77058809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43918836 eV energy without entropy = -90.46523923 energy(sigma->0) = -90.44787198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9506656E-01 (-0.1300018E-01) number of electron 50.0000118 magnetization augmentation part 2.0521466 magnetization Broyden mixing: rms(total) = 0.45262E-01 rms(broyden)= 0.45233E-01 rms(prec ) = 0.93217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4159 2.3021 1.1602 1.1602 1.0410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2909.62760367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00153243 PAW double counting = 5750.30596528 -5688.89559699 entropy T*S EENTRO = 0.02508220 eigenvalues EBANDS = -576.66866111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34412180 eV energy without entropy = -90.36920400 energy(sigma->0) = -90.35248253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8163752E-02 (-0.3622840E-02) number of electron 50.0000118 magnetization augmentation part 2.0441319 magnetization Broyden mixing: rms(total) = 0.32977E-01 rms(broyden)= 0.32963E-01 rms(prec ) = 0.64715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4229 2.1619 1.8764 0.8851 1.0956 1.0956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2916.37804285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28958301 PAW double counting = 5779.91070248 -5718.51268559 entropy T*S EENTRO = 0.02559668 eigenvalues EBANDS = -570.18627183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33595805 eV energy without entropy = -90.36155473 energy(sigma->0) = -90.34449028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.2790362E-02 (-0.8122606E-03) number of electron 50.0000117 magnetization augmentation part 2.0456095 magnetization Broyden mixing: rms(total) = 0.15799E-01 rms(broyden)= 0.15782E-01 rms(prec ) = 0.40619E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4777 2.5550 2.3618 1.0739 1.0739 0.9008 0.9008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2919.55925093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33394941 PAW double counting = 5745.66250596 -5684.23642526 entropy T*S EENTRO = 0.02618489 eigenvalues EBANDS = -567.08087254 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33874841 eV energy without entropy = -90.36493330 energy(sigma->0) = -90.34747671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1754803E-02 (-0.2840737E-03) number of electron 50.0000118 magnetization augmentation part 2.0452082 magnetization Broyden mixing: rms(total) = 0.11163E-01 rms(broyden)= 0.11159E-01 rms(prec ) = 0.25614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5323 2.7764 2.6379 1.1935 1.1935 1.0183 0.9532 0.9532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2922.78714208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42719506 PAW double counting = 5740.57607068 -5679.14006294 entropy T*S EENTRO = 0.02600188 eigenvalues EBANDS = -563.95772585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34050321 eV energy without entropy = -90.36650509 energy(sigma->0) = -90.34917050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.4708540E-02 (-0.3044853E-03) number of electron 50.0000118 magnetization augmentation part 2.0464379 magnetization Broyden mixing: rms(total) = 0.85991E-02 rms(broyden)= 0.85931E-02 rms(prec ) = 0.15776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6555 3.4865 2.5386 2.2174 1.1296 1.1296 0.9290 0.9066 0.9066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2924.48277860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43023001 PAW double counting = 5723.33084899 -5661.88115645 entropy T*S EENTRO = 0.02591846 eigenvalues EBANDS = -562.28343422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34521175 eV energy without entropy = -90.37113021 energy(sigma->0) = -90.35385124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.4111163E-02 (-0.1061175E-03) number of electron 50.0000118 magnetization augmentation part 2.0445674 magnetization Broyden mixing: rms(total) = 0.39760E-02 rms(broyden)= 0.39736E-02 rms(prec ) = 0.78795E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7276 4.5738 2.5946 2.2577 1.1126 1.1126 1.0973 0.9380 0.9311 0.9311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2925.90520610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46611594 PAW double counting = 5729.80498272 -5668.35819663 entropy T*S EENTRO = 0.02593854 eigenvalues EBANDS = -560.89811744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34932292 eV energy without entropy = -90.37526146 energy(sigma->0) = -90.35796910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.2067152E-02 (-0.2975398E-04) number of electron 50.0000118 magnetization augmentation part 2.0448574 magnetization Broyden mixing: rms(total) = 0.23360E-02 rms(broyden)= 0.23345E-02 rms(prec ) = 0.49070E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7714 5.2811 2.6609 2.3374 1.2194 1.2194 0.9419 1.0915 1.0915 0.9357 0.9357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2926.07098610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45649145 PAW double counting = 5725.39635876 -5663.94791455 entropy T*S EENTRO = 0.02596217 eigenvalues EBANDS = -560.72646185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35139007 eV energy without entropy = -90.37735223 energy(sigma->0) = -90.36004412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1767609E-02 (-0.1434237E-04) number of electron 50.0000118 magnetization augmentation part 2.0451529 magnetization Broyden mixing: rms(total) = 0.13427E-02 rms(broyden)= 0.13423E-02 rms(prec ) = 0.27804E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9047 6.1345 2.9207 2.4113 2.1565 0.9421 0.9421 1.1120 1.1120 0.9284 1.1459 1.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2926.13178571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45071411 PAW double counting = 5725.21784015 -5663.76955577 entropy T*S EENTRO = 0.02595860 eigenvalues EBANDS = -560.66148911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35315768 eV energy without entropy = -90.37911628 energy(sigma->0) = -90.36181054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1106993E-02 (-0.1190720E-04) number of electron 50.0000118 magnetization augmentation part 2.0451446 magnetization Broyden mixing: rms(total) = 0.66133E-03 rms(broyden)= 0.66117E-03 rms(prec ) = 0.11500E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0057 7.0341 3.6170 2.4722 2.3722 0.9409 0.9409 1.2470 1.2470 1.1213 1.1213 1.0325 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2926.15966807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44699660 PAW double counting = 5725.88589877 -5664.43797496 entropy T*S EENTRO = 0.02596976 eigenvalues EBANDS = -560.63064682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35426467 eV energy without entropy = -90.38023443 energy(sigma->0) = -90.36292126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2595929E-03 (-0.2310966E-05) number of electron 50.0000118 magnetization augmentation part 2.0451233 magnetization Broyden mixing: rms(total) = 0.45191E-03 rms(broyden)= 0.45167E-03 rms(prec ) = 0.70585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0074 7.2383 3.8530 2.5013 2.1484 1.7125 0.9385 0.9385 1.3015 1.3015 1.1460 1.1460 0.9354 0.9354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2926.13927911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44579383 PAW double counting = 5726.45827402 -5665.01006480 entropy T*S EENTRO = 0.02596217 eigenvalues EBANDS = -560.65037044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35452426 eV energy without entropy = -90.38048643 energy(sigma->0) = -90.36317832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1191617E-03 (-0.1078501E-05) number of electron 50.0000118 magnetization augmentation part 2.0451243 magnetization Broyden mixing: rms(total) = 0.26332E-03 rms(broyden)= 0.26325E-03 rms(prec ) = 0.39570E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0532 7.6261 4.4066 2.6544 2.3757 2.1212 0.9402 0.9402 1.1158 1.1158 1.1701 1.1701 1.1755 0.9368 0.9962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2926.12919029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44624682 PAW double counting = 5726.79170454 -5665.34334030 entropy T*S EENTRO = 0.02595849 eigenvalues EBANDS = -560.66118273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35464342 eV energy without entropy = -90.38060191 energy(sigma->0) = -90.36329625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4336756E-04 (-0.7279618E-06) number of electron 50.0000118 magnetization augmentation part 2.0451182 magnetization Broyden mixing: rms(total) = 0.28886E-03 rms(broyden)= 0.28872E-03 rms(prec ) = 0.38041E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0138 7.6917 4.5300 2.7331 2.4071 2.1504 1.2073 1.2073 0.9375 0.9375 1.1004 1.1004 1.1425 1.1425 0.9083 1.0113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2926.13233174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44652381 PAW double counting = 5726.68184354 -5665.23352574 entropy T*S EENTRO = 0.02596331 eigenvalues EBANDS = -560.65832003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35468679 eV energy without entropy = -90.38065011 energy(sigma->0) = -90.36334123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1065375E-04 (-0.2239249E-06) number of electron 50.0000118 magnetization augmentation part 2.0450800 magnetization Broyden mixing: rms(total) = 0.17146E-03 rms(broyden)= 0.17138E-03 rms(prec ) = 0.22438E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0113 7.7398 4.8003 2.8349 2.4843 2.1703 1.2643 1.2643 1.2621 1.2621 0.9398 0.9398 1.1393 1.1393 1.0598 0.9401 0.9401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2926.13771663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44674667 PAW double counting = 5726.69839280 -5665.25022593 entropy T*S EENTRO = 0.02596459 eigenvalues EBANDS = -560.65301900 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35469745 eV energy without entropy = -90.38066204 energy(sigma->0) = -90.36335231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.7577086E-05 (-0.1872246E-06) number of electron 50.0000118 magnetization augmentation part 2.0450800 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 953.88000886 -Hartree energ DENC = -2926.13605031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44659457 PAW double counting = 5726.49951285 -5665.05137602 entropy T*S EENTRO = 0.02596344 eigenvalues EBANDS = -560.65450962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35470502 eV energy without entropy = -90.38066846 energy(sigma->0) = -90.36335950 -------------------------------------------------------------------------------------------------------- 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 -79.6557 2 -79.5328 3 -79.6767 4 -79.6993 5 -93.1141 6 -93.0339 7 -92.9989 8 -92.5968 9 -39.6953 10 -39.6637 11 -39.5957 12 -39.5959 13 -39.5082 14 -39.5089 15 -39.5148 16 -39.4121 17 -39.5243 18 -44.0523 E-fermi : -5.7113 XC(G=0): -2.6460 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2833 2.00000 2 -23.9814 2.00000 3 -23.6134 2.00000 4 -23.2965 2.00000 5 -14.0485 2.00000 6 -13.3477 2.00000 7 -12.4940 2.00000 8 -11.4677 2.00000 9 -10.4348 2.00000 10 -9.9846 2.00000 11 -9.4033 2.00000 12 -9.2926 2.00000 13 -8.8910 2.00000 14 -8.7231 2.00000 15 -8.3170 2.00000 16 -8.1098 2.00000 17 -7.8304 2.00000 18 -7.3200 2.00000 19 -7.2574 2.00000 20 -7.0937 2.00000 21 -6.7538 2.00000 22 -6.2787 2.00045 23 -6.2574 2.00078 24 -5.9814 2.06683 25 -5.8518 1.92162 26 -0.0386 0.00000 27 0.2289 0.00000 28 0.4249 0.00000 29 0.6507 0.00000 30 0.8806 0.00000 31 1.2344 0.00000 32 1.3850 0.00000 33 1.4675 0.00000 34 1.6201 0.00000 35 1.7003 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2838 2.00000 2 -23.9820 2.00000 3 -23.6137 2.00000 4 -23.2971 2.00000 5 -14.0487 2.00000 6 -13.3481 2.00000 7 -12.4944 2.00000 8 -11.4683 2.00000 9 -10.4336 2.00000 10 -9.9857 2.00000 11 -9.4055 2.00000 12 -9.2927 2.00000 13 -8.8902 2.00000 14 -8.7234 2.00000 15 -8.3174 2.00000 16 -8.1104 2.00000 17 -7.8311 2.00000 18 -7.3210 2.00000 19 -7.2582 2.00000 20 -7.0959 2.00000 21 -6.7548 2.00000 22 -6.2785 2.00045 23 -6.2585 2.00076 24 -5.9770 2.06805 25 -5.8585 1.94373 26 0.1061 0.00000 27 0.2443 0.00000 28 0.4527 0.00000 29 0.6324 0.00000 30 0.8051 0.00000 31 0.9795 0.00000 32 1.3566 0.00000 33 1.3859 0.00000 34 1.6413 0.00000 35 1.7875 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 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 ----------------------------------------------------------------------------------------------- -.456E+02 0.186E+03 0.590E+02 0.491E+02 -.204E+03 -.664E+02 -.352E+01 0.179E+02 0.742E+01 0.317E-03 -.530E-03 -.103E-03 -.328E+02 -.401E+02 0.134E+03 0.184E+02 0.366E+02 -.143E+03 0.144E+02 0.360E+01 0.890E+01 -.607E-04 0.671E-04 -.160E-03 0.413E+02 0.716E+02 -.163E+03 -.324E+02 -.769E+02 0.177E+03 -.897E+01 0.544E+01 -.142E+02 0.799E-04 -.203E-03 0.231E-03 0.341E+02 -.135E+03 0.266E+02 -.122E+02 0.115E+03 -.494E+02 -.219E+02 0.195E+02 0.228E+02 0.433E-03 0.218E-03 -.238E-03 0.109E+03 0.143E+03 -.436E+01 -.112E+03 -.145E+03 0.403E+01 0.255E+01 0.217E+01 0.349E+00 -.276E-03 0.996E-04 0.447E-03 -.166E+03 0.618E+02 0.359E+02 0.170E+03 -.622E+02 -.360E+02 -.359E+01 0.397E+00 0.673E-01 0.207E-03 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ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3547050226 eV energy without entropy= -90.3806684630 energy(sigma->0) = -90.36335950 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.975 0.005 4.216 2 1.233 2.976 0.005 4.214 3 1.234 2.980 0.005 4.218 4 1.244 2.951 0.010 4.205 5 0.671 0.959 0.310 1.940 6 0.671 0.959 0.310 1.940 7 0.674 0.963 0.302 1.939 8 0.685 0.969 0.202 1.856 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 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 158.044 User time (sec): 157.232 System time (sec): 0.812 Elapsed time (sec): 158.132 Maximum memory used (kb): 888192. Average memory used (kb): N/A Minor page faults: 168562 Major page faults: 0 Voluntary context switches: 2095