vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:18:06 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 0.472 0.213 0.495- 6 1.64 5 1.64 2 0.560 0.452 0.402- 8 1.64 6 1.64 3 0.328 0.355 0.676- 5 1.65 7 1.65 4 0.369 0.585 0.538- 8 1.64 7 1.65 5 0.336 0.216 0.586- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.297 0.516 0.669- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.507 0.599 0.451- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.340 0.102 0.681- 5 1.49 10 0.218 0.209 0.495- 5 1.49 11 0.659 0.233 0.325- 6 1.48 12 0.702 0.306 0.557- 6 1.49 13 0.150 0.538 0.656- 7 1.49 14 0.351 0.576 0.794- 7 1.49 15 0.323 0.879 0.414- 18 0.75 16 0.476 0.679 0.330- 8 1.48 17 0.612 0.664 0.536- 8 1.49 18 0.307 0.852 0.482- 15 0.75 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) 0.472455000 0.213461070 0.494879450 0.559808880 0.451921020 0.401502670 0.328453360 0.354611750 0.675600910 0.368625250 0.584744290 0.538088290 0.335937950 0.216498910 0.586480850 0.603128390 0.299339700 0.444974160 0.296724870 0.516080020 0.669448530 0.506867570 0.599299980 0.451002860 0.339750080 0.102013860 0.681001090 0.218360520 0.209318070 0.495259800 0.659084820 0.232526000 0.324961630 0.701717250 0.305671290 0.556638840 0.150420710 0.538043130 0.655945630 0.351297190 0.575971660 0.794029280 0.323492670 0.878587900 0.413698490 0.475643420 0.678811460 0.329776350 0.611500900 0.663643390 0.535699860 0.306817350 0.851974430 0.482069290 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) 0.47245500 0.21346107 0.49487945 0.55980888 0.45192102 0.40150267 0.32845336 0.35461175 0.67560091 0.36862525 0.58474429 0.53808829 0.33593795 0.21649891 0.58648085 0.60312839 0.29933970 0.44497416 0.29672487 0.51608002 0.66944853 0.50686757 0.59929998 0.45100286 0.33975008 0.10201386 0.68100109 0.21836052 0.20931807 0.49525980 0.65908482 0.23252600 0.32496163 0.70171725 0.30567129 0.55663884 0.15042071 0.53804313 0.65594563 0.35129719 0.57597166 0.79402928 0.32349267 0.87858790 0.41369849 0.47564342 0.67881146 0.32977635 0.61150090 0.66364339 0.53569986 0.30681735 0.85197443 0.48206929 position of ions in cartesian coordinates (Angst): 4.72455000 2.13461070 4.94879450 5.59808880 4.51921020 4.01502670 3.28453360 3.54611750 6.75600910 3.68625250 5.84744290 5.38088290 3.35937950 2.16498910 5.86480850 6.03128390 2.99339700 4.44974160 2.96724870 5.16080020 6.69448530 5.06867570 5.99299980 4.51002860 3.39750080 1.02013860 6.81001090 2.18360520 2.09318070 4.95259800 6.59084820 2.32526000 3.24961630 7.01717250 3.05671290 5.56638840 1.50420710 5.38043130 6.55945630 3.51297190 5.75971660 7.94029280 3.23492670 8.78587900 4.13698490 4.75643420 6.78811460 3.29776350 6.11500900 6.63643390 5.35699860 3.06817350 8.51974430 4.82069290 -------------------------------------------------------------------------------------------------------- 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 1346 Maximum index for augmentation-charges 4066 (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 : 624 total energy-change (2. order) : 0.3747362E+03 (-0.1428117E+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 = 1079.39361260 -Hartree energ DENC = -2870.72577194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09165252 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01742045 eigenvalues EBANDS = -266.76552876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.73620286 eV energy without entropy = 374.71878241 energy(sigma->0) = 374.73039604 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3721983E+03 (-0.3598249E+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 = 1079.39361260 -Hartree energ DENC = -2870.72577194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09165252 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00524432 eigenvalues EBANDS = -638.95169056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.53786494 eV energy without entropy = 2.53262061 energy(sigma->0) = 2.53611683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9923193E+02 (-0.9889349E+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 = 1079.39361260 -Hartree energ DENC = -2870.72577194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09165252 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01444255 eigenvalues EBANDS = -738.19281861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.69406488 eV energy without entropy = -96.70850743 energy(sigma->0) = -96.69887907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4539154E+01 (-0.4529855E+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 = 1079.39361260 -Hartree energ DENC = -2870.72577194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09165252 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01857753 eigenvalues EBANDS = -742.73610757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23321887 eV energy without entropy = -101.25179640 energy(sigma->0) = -101.23941138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8990494E-01 (-0.8986621E-01) number of electron 49.9999977 magnetization augmentation part 2.6986108 magnetization Broyden mixing: rms(total) = 0.22690E+01 rms(broyden)= 0.22681E+01 rms(prec ) = 0.27722E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -2870.72577194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09165252 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01825206 eigenvalues EBANDS = -742.82568705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32312382 eV energy without entropy = -101.34137587 energy(sigma->0) = -101.32920783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8655324E+01 (-0.3084934E+01) number of electron 49.9999980 magnetization augmentation part 2.1305451 magnetization Broyden mixing: rms(total) = 0.11905E+01 rms(broyden)= 0.11902E+01 rms(prec ) = 0.13229E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1898 1.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -2972.69271457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91941060 PAW double counting = 3156.34774119 -3094.73795938 entropy T*S EENTRO = 0.01686633 eigenvalues EBANDS = -637.54990803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66780007 eV energy without entropy = -92.68466640 energy(sigma->0) = -92.67342218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8671064E+00 (-0.1716722E+00) number of electron 49.9999980 magnetization augmentation part 2.0442955 magnetization Broyden mixing: rms(total) = 0.47976E+00 rms(broyden)= 0.47970E+00 rms(prec ) = 0.58387E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 1.1136 1.4397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -2999.15866288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09863265 PAW double counting = 4874.34503782 -4812.86082209 entropy T*S EENTRO = 0.01504800 eigenvalues EBANDS = -612.26869101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80069370 eV energy without entropy = -91.81574170 energy(sigma->0) = -91.80570970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3773098E+00 (-0.5443522E-01) number of electron 49.9999980 magnetization augmentation part 2.0633045 magnetization Broyden mixing: rms(total) = 0.16301E+00 rms(broyden)= 0.16300E+00 rms(prec ) = 0.22251E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.1948 1.1117 1.1117 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3014.83536666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39990566 PAW double counting = 5644.57082670 -5583.09744377 entropy T*S EENTRO = 0.01393587 eigenvalues EBANDS = -597.50400552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42338391 eV energy without entropy = -91.43731978 energy(sigma->0) = -91.42802920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8266546E-01 (-0.1313397E-01) number of electron 49.9999980 magnetization augmentation part 2.0655800 magnetization Broyden mixing: rms(total) = 0.42399E-01 rms(broyden)= 0.42377E-01 rms(prec ) = 0.86058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5837 2.4443 1.0972 1.0972 1.6961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3030.66302371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40300095 PAW double counting = 5946.44876225 -5885.02802610 entropy T*S EENTRO = 0.01390377 eigenvalues EBANDS = -582.54409942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34071845 eV energy without entropy = -91.35462222 energy(sigma->0) = -91.34535304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8959168E-02 (-0.4617762E-02) number of electron 49.9999980 magnetization augmentation part 2.0547963 magnetization Broyden mixing: rms(total) = 0.30518E-01 rms(broyden)= 0.30506E-01 rms(prec ) = 0.53634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6538 2.4940 2.4940 0.9528 1.1640 1.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3040.72600774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79600905 PAW double counting = 5959.44894364 -5898.04341901 entropy T*S EENTRO = 0.01421351 eigenvalues EBANDS = -572.85026253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33175928 eV energy without entropy = -91.34597279 energy(sigma->0) = -91.33649712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4524406E-02 (-0.1350214E-02) number of electron 49.9999980 magnetization augmentation part 2.0623645 magnetization Broyden mixing: rms(total) = 0.14793E-01 rms(broyden)= 0.14784E-01 rms(prec ) = 0.30212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6722 2.8227 1.9719 1.9719 0.9500 1.1585 1.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3041.90198036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69561295 PAW double counting = 5875.48381984 -5814.02979013 entropy T*S EENTRO = 0.01414820 eigenvalues EBANDS = -571.62685799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33628369 eV energy without entropy = -91.35043189 energy(sigma->0) = -91.34099975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2933757E-02 (-0.3052786E-03) number of electron 49.9999980 magnetization augmentation part 2.0626538 magnetization Broyden mixing: rms(total) = 0.11449E-01 rms(broyden)= 0.11448E-01 rms(prec ) = 0.19569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7941 3.6789 2.5659 2.0106 0.9715 1.0299 1.1508 1.1508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3044.98697307 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79913170 PAW double counting = 5894.99902562 -5833.54271602 entropy T*S EENTRO = 0.01410970 eigenvalues EBANDS = -568.65055918 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33921744 eV energy without entropy = -91.35332714 energy(sigma->0) = -91.34392068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.3857558E-02 (-0.1654023E-03) number of electron 49.9999980 magnetization augmentation part 2.0598747 magnetization Broyden mixing: rms(total) = 0.44545E-02 rms(broyden)= 0.44506E-02 rms(prec ) = 0.88027E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8696 4.4221 2.5364 2.1997 1.4900 0.9567 1.0345 1.1585 1.1585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3046.62043364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81552156 PAW double counting = 5896.18311604 -5834.72843379 entropy T*S EENTRO = 0.01416294 eigenvalues EBANDS = -567.03577193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34307500 eV energy without entropy = -91.35723794 energy(sigma->0) = -91.34779598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3430333E-02 (-0.6033342E-04) number of electron 49.9999980 magnetization augmentation part 2.0597088 magnetization Broyden mixing: rms(total) = 0.33054E-02 rms(broyden)= 0.33034E-02 rms(prec ) = 0.53977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9295 5.5276 2.6510 2.3902 1.5695 0.9135 1.0755 1.0755 1.0815 1.0815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3047.20585189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82121137 PAW double counting = 5902.46811647 -5841.01402329 entropy T*S EENTRO = 0.01419936 eigenvalues EBANDS = -566.45892115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34650533 eV energy without entropy = -91.36070469 energy(sigma->0) = -91.35123845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1423388E-02 (-0.1405564E-04) number of electron 49.9999980 magnetization augmentation part 2.0591891 magnetization Broyden mixing: rms(total) = 0.35112E-02 rms(broyden)= 0.35108E-02 rms(prec ) = 0.48471E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9809 6.1282 2.7479 2.3131 1.9522 1.2408 1.2408 0.9567 0.9567 1.1362 1.1362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3047.42034064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82663609 PAW double counting = 5904.03142894 -5842.57916634 entropy T*S EENTRO = 0.01418358 eigenvalues EBANDS = -566.24943416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34792872 eV energy without entropy = -91.36211230 energy(sigma->0) = -91.35265658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1321553E-02 (-0.3747429E-04) number of electron 49.9999980 magnetization augmentation part 2.0604780 magnetization Broyden mixing: rms(total) = 0.21063E-02 rms(broyden)= 0.21037E-02 rms(prec ) = 0.28755E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0120 6.9017 3.2218 2.5402 1.9833 1.1518 1.1518 0.9577 0.9577 1.1689 1.0488 1.0488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3047.21874512 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80998392 PAW double counting = 5895.44208976 -5833.98663834 entropy T*S EENTRO = 0.01415243 eigenvalues EBANDS = -566.43885672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34925028 eV energy without entropy = -91.36340271 energy(sigma->0) = -91.35396775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2540848E-03 (-0.5216721E-05) number of electron 49.9999980 magnetization augmentation part 2.0603756 magnetization Broyden mixing: rms(total) = 0.12922E-02 rms(broyden)= 0.12919E-02 rms(prec ) = 0.16950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9688 7.0165 3.3023 2.5185 2.1937 1.0784 1.0784 1.4339 1.1252 1.1252 0.8912 0.9311 0.9311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3047.25266138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81164700 PAW double counting = 5897.54991704 -5836.09539721 entropy T*S EENTRO = 0.01417240 eigenvalues EBANDS = -566.40594600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34950436 eV energy without entropy = -91.36367676 energy(sigma->0) = -91.35422849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) :-0.2462657E-03 (-0.4632955E-05) number of electron 49.9999980 magnetization augmentation part 2.0603715 magnetization Broyden mixing: rms(total) = 0.11351E-02 rms(broyden)= 0.11346E-02 rms(prec ) = 0.14154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0270 7.3284 4.0803 2.5201 2.4740 1.8122 1.1433 1.1433 1.0637 1.0637 0.9143 0.9143 0.9464 0.9464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3047.20295912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80911504 PAW double counting = 5896.84024683 -5835.38534348 entropy T*S EENTRO = 0.01417877 eigenvalues EBANDS = -566.45375247 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34975063 eV energy without entropy = -91.36392940 energy(sigma->0) = -91.35447688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9627933E-04 (-0.1096439E-05) number of electron 49.9999980 magnetization augmentation part 2.0601894 magnetization Broyden mixing: rms(total) = 0.53252E-03 rms(broyden)= 0.53237E-03 rms(prec ) = 0.68597E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0079 7.5568 4.2661 2.6794 2.4205 1.8933 1.0214 1.0214 1.1598 1.1598 1.0426 1.0426 0.9342 0.9563 0.9563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3047.21764318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81051422 PAW double counting = 5897.92452715 -5836.47011432 entropy T*S EENTRO = 0.01417689 eigenvalues EBANDS = -566.44007147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34984690 eV energy without entropy = -91.36402379 energy(sigma->0) = -91.35457253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3380939E-04 (-0.1041654E-05) number of electron 49.9999980 magnetization augmentation part 2.0600262 magnetization Broyden mixing: rms(total) = 0.21447E-03 rms(broyden)= 0.21368E-03 rms(prec ) = 0.30356E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0411 7.7962 4.5716 2.7073 2.7073 1.8719 1.8719 1.0074 1.0074 1.1292 1.1292 1.0532 1.0532 0.9177 0.9177 0.8755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3047.22983432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81141830 PAW double counting = 5898.25986917 -5836.80561454 entropy T*S EENTRO = 0.01417148 eigenvalues EBANDS = -566.42865459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34988071 eV energy without entropy = -91.36405219 energy(sigma->0) = -91.35460454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.2373566E-04 (-0.3972852E-06) number of electron 49.9999980 magnetization augmentation part 2.0600488 magnetization Broyden mixing: rms(total) = 0.25257E-03 rms(broyden)= 0.25252E-03 rms(prec ) = 0.31464E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0199 7.9271 4.8771 2.7860 2.7860 2.0923 1.8831 0.9931 0.9931 1.1539 1.1539 1.0622 1.0622 0.9127 0.9127 0.8613 0.8613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3047.22100152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81092491 PAW double counting = 5898.31329299 -5836.85891984 entropy T*S EENTRO = 0.01417125 eigenvalues EBANDS = -566.43713603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34990445 eV energy without entropy = -91.36407570 energy(sigma->0) = -91.35462820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3482823E-05 (-0.6931874E-07) number of electron 49.9999980 magnetization augmentation part 2.0600488 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.39361260 -Hartree energ DENC = -3047.22369847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81110044 PAW double counting = 5898.37144906 -5836.91709030 entropy T*S EENTRO = 0.01417207 eigenvalues EBANDS = -566.43460453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34990793 eV energy without entropy = -91.36408001 energy(sigma->0) = -91.35463196 -------------------------------------------------------------------------------------------------------- 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 -79.6772 2 -79.6943 3 -79.7418 4 -79.7324 5 -93.1427 6 -93.1223 7 -93.1841 8 -93.1196 9 -39.6852 10 -39.6539 11 -39.6885 12 -39.6357 13 -39.7325 14 -39.7264 15 -40.3745 16 -39.6679 17 -39.6503 18 -40.3840 E-fermi : -5.7248 XC(G=0): -2.5949 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3221 2.00000 2 -23.7958 2.00000 3 -23.7888 2.00000 4 -23.2407 2.00000 5 -14.2744 2.00000 6 -13.0487 2.00000 7 -13.0300 2.00000 8 -11.0413 2.00000 9 -10.2990 2.00000 10 -9.6771 2.00000 11 -9.4218 2.00000 12 -9.1968 2.00000 13 -9.1490 2.00000 14 -8.9663 2.00000 15 -8.7983 2.00000 16 -8.4823 2.00000 17 -8.1167 2.00000 18 -7.6969 2.00000 19 -7.6054 2.00000 20 -7.1532 2.00000 21 -6.9560 2.00000 22 -6.8337 2.00000 23 -6.2414 2.00159 24 -6.1795 2.00600 25 -5.8880 1.98813 26 0.1889 0.00000 27 0.4032 0.00000 28 0.4909 0.00000 29 0.6095 0.00000 30 0.7559 0.00000 31 1.3041 0.00000 32 1.4057 0.00000 33 1.4997 0.00000 34 1.5328 0.00000 35 1.7743 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3226 2.00000 2 -23.7963 2.00000 3 -23.7893 2.00000 4 -23.2412 2.00000 5 -14.2746 2.00000 6 -13.0492 2.00000 7 -13.0302 2.00000 8 -11.0419 2.00000 9 -10.2974 2.00000 10 -9.6792 2.00000 11 -9.4215 2.00000 12 -9.1980 2.00000 13 -9.1497 2.00000 14 -8.9668 2.00000 15 -8.7983 2.00000 16 -8.4828 2.00000 17 -8.1172 2.00000 18 -7.6975 2.00000 19 -7.6064 2.00000 20 -7.1545 2.00000 21 -6.9570 2.00000 22 -6.8348 2.00000 23 -6.2375 2.00174 24 -6.1802 2.00592 25 -5.8953 2.00451 26 0.3180 0.00000 27 0.3427 0.00000 28 0.6057 0.00000 29 0.6703 0.00000 30 0.7191 0.00000 31 0.9401 0.00000 32 1.4361 0.00000 33 1.4631 0.00000 34 1.6781 0.00000 35 1.7214 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 ----------------------------------------------------------------------------------------------- -.355E+02 0.189E+03 0.579E+02 0.365E+02 -.206E+03 -.661E+02 -.103E+01 0.173E+02 0.819E+01 0.726E-04 0.245E-03 0.207E-03 -.118E+03 -.404E+02 0.168E+03 0.120E+03 0.412E+02 -.186E+03 -.173E+01 -.872E+00 0.186E+02 0.162E-03 0.228E-03 -.612E-03 0.720E+02 0.534E+02 -.190E+03 -.673E+02 -.580E+02 0.209E+03 -.476E+01 0.463E+01 -.187E+02 0.349E-04 -.633E-04 0.746E-03 0.970E+02 -.156E+03 0.202E+02 -.110E+03 0.167E+03 -.288E+02 0.133E+02 -.104E+02 0.878E+01 -.437E-04 0.155E-03 0.558E-04 0.113E+03 0.141E+03 -.253E+02 -.116E+03 -.143E+03 0.253E+02 0.258E+01 0.222E+01 -.485E-01 -.705E-03 0.599E-03 0.970E-03 -.169E+03 0.765E+02 0.413E+02 0.172E+03 -.776E+02 -.411E+02 -.326E+01 0.116E+01 -.188E+00 0.472E-03 0.107E-02 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2.16499 5.86481 0.018240 -0.068481 -0.050600 6.03128 2.99340 4.44974 0.003834 0.037329 -0.016303 2.96725 5.16080 6.69449 0.058125 -0.025094 -0.083425 5.06868 5.99300 4.51003 0.088715 0.028519 -0.077343 3.39750 1.02014 6.81001 0.009047 0.009830 0.002499 2.18361 2.09318 4.95260 0.001771 -0.001018 0.004252 6.59085 2.32526 3.24962 -0.004282 -0.016878 -0.003500 7.01717 3.05671 5.56639 0.019403 0.021501 -0.009212 1.50421 5.38043 6.55946 -0.018591 0.011896 -0.004081 3.51297 5.75972 7.94029 0.004611 0.011138 0.011587 3.23493 8.78588 4.13698 -0.022780 0.038160 0.047760 4.75643 6.78811 3.29776 0.033858 -0.015310 -0.000869 6.11501 6.63643 5.35700 -0.003062 -0.006132 -0.015258 3.06817 8.51974 4.82069 -0.010966 0.050933 -0.047389 ----------------------------------------------------------------------------------- total drift: -0.017539 -0.025308 -0.008770 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3499079327 eV energy without entropy= -91.3640800054 energy(sigma->0) = -91.35463196 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 3 1.237 2.971 0.005 4.213 4 1.236 2.974 0.005 4.215 5 0.672 0.955 0.305 1.933 6 0.672 0.957 0.307 1.935 7 0.673 0.955 0.303 1.931 8 0.673 0.959 0.308 1.939 9 0.152 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 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 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): 157.691 User time (sec): 156.887 System time (sec): 0.804 Elapsed time (sec): 157.825 Maximum memory used (kb): 886000. Average memory used (kb): N/A Minor page faults: 151927 Major page faults: 0 Voluntary context switches: 2135