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 02:29:52 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 0.215 0.494- 5 1.64 6 1.64 2 0.563 0.452 0.400- 6 1.64 8 1.65 3 0.326 0.352 0.677- 7 1.64 5 1.65 4 0.371 0.582 0.540- 8 1.64 7 1.65 5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.299 0.444- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.298 0.514 0.671- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.508 0.599 0.452- 16 1.48 17 1.49 4 1.64 2 1.65 9 0.338 0.100 0.677- 5 1.48 10 0.218 0.211 0.493- 5 1.49 11 0.659 0.230 0.325- 6 1.48 12 0.703 0.307 0.556- 6 1.49 13 0.152 0.539 0.657- 7 1.49 14 0.352 0.573 0.796- 7 1.49 15 0.322 0.886 0.416- 18 0.75 16 0.476 0.677 0.330- 8 1.48 17 0.613 0.665 0.536- 8 1.49 18 0.302 0.853 0.481- 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) 0.471784560 0.214797360 0.494053350 0.562787740 0.452146200 0.400353820 0.326467380 0.352496730 0.677040410 0.371061260 0.581788970 0.540290660 0.334921640 0.216149010 0.584663410 0.603811660 0.299266940 0.444443420 0.297560680 0.514221430 0.671120900 0.508396560 0.598725250 0.451701530 0.338392420 0.100129260 0.676968700 0.217712850 0.210973320 0.492921550 0.658931040 0.230460200 0.324963340 0.702658170 0.307284800 0.556002830 0.151615140 0.538978040 0.657196840 0.352034790 0.573479700 0.796210580 0.322317890 0.886425970 0.416430330 0.475525060 0.677336470 0.330288400 0.612548550 0.665078350 0.535718170 0.301558730 0.852779970 0.480689720 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) 0.47178456 0.21479736 0.49405335 0.56278774 0.45214620 0.40035382 0.32646738 0.35249673 0.67704041 0.37106126 0.58178897 0.54029066 0.33492164 0.21614901 0.58466341 0.60381166 0.29926694 0.44444342 0.29756068 0.51422143 0.67112090 0.50839656 0.59872525 0.45170153 0.33839242 0.10012926 0.67696870 0.21771285 0.21097332 0.49292155 0.65893104 0.23046020 0.32496334 0.70265817 0.30728480 0.55600283 0.15161514 0.53897804 0.65719684 0.35203479 0.57347970 0.79621058 0.32231789 0.88642597 0.41643033 0.47552506 0.67733647 0.33028840 0.61254855 0.66507835 0.53571817 0.30155873 0.85277997 0.48068972 position of ions in cartesian coordinates (Angst): 4.71784560 2.14797360 4.94053350 5.62787740 4.52146200 4.00353820 3.26467380 3.52496730 6.77040410 3.71061260 5.81788970 5.40290660 3.34921640 2.16149010 5.84663410 6.03811660 2.99266940 4.44443420 2.97560680 5.14221430 6.71120900 5.08396560 5.98725250 4.51701530 3.38392420 1.00129260 6.76968700 2.17712850 2.10973320 4.92921550 6.58931040 2.30460200 3.24963340 7.02658170 3.07284800 5.56002830 1.51615140 5.38978040 6.57196840 3.52034790 5.73479700 7.96210580 3.22317890 8.86425970 4.16430330 4.75525060 6.77336470 3.30288400 6.12548550 6.65078350 5.35718170 3.01558730 8.52779970 4.80689720 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1340 Maximum index for augmentation-charges 4064 (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) : 0.3743587E+03 (-0.1427999E+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 = 1074.04563955 -Hartree energ DENC = -2865.70337015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06504150 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01932917 eigenvalues EBANDS = -266.79273921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.35871885 eV energy without entropy = 374.33938969 energy(sigma->0) = 374.35227580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3719133E+03 (-0.3596109E+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 = 1074.04563955 -Hartree energ DENC = -2865.70337015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06504150 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00357595 eigenvalues EBANDS = -638.69024699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.44545785 eV energy without entropy = 2.44188190 energy(sigma->0) = 2.44426587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9913552E+02 (-0.9879951E+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 = 1074.04563955 -Hartree energ DENC = -2865.70337015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06504150 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01438390 eigenvalues EBANDS = -737.83657270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.69005991 eV energy without entropy = -96.70444381 energy(sigma->0) = -96.69485455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4537440E+01 (-0.4527856E+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 = 1074.04563955 -Hartree energ DENC = -2865.70337015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06504150 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01854187 eigenvalues EBANDS = -742.37817092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.22750016 eV energy without entropy = -101.24604203 energy(sigma->0) = -101.23368078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8958254E-01 (-0.8954320E-01) number of electron 50.0000042 magnetization augmentation part 2.6984892 magnetization Broyden mixing: rms(total) = 0.22669E+01 rms(broyden)= 0.22660E+01 rms(prec ) = 0.27701E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -2865.70337015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06504150 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01821111 eigenvalues EBANDS = -742.46742271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31708270 eV energy without entropy = -101.33529381 energy(sigma->0) = -101.32315307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8648647E+01 (-0.3087564E+01) number of electron 50.0000034 magnetization augmentation part 2.1299339 magnetization Broyden mixing: rms(total) = 0.11895E+01 rms(broyden)= 0.11891E+01 rms(prec ) = 0.13216E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 1.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -2967.60862346 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89338391 PAW double counting = 3153.58504895 -3091.97359628 entropy T*S EENTRO = 0.01719151 eigenvalues EBANDS = -637.26263086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66843548 eV energy without entropy = -92.68562699 energy(sigma->0) = -92.67416598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8637866E+00 (-0.1709934E+00) number of electron 50.0000034 magnetization augmentation part 2.0439819 magnetization Broyden mixing: rms(total) = 0.47951E+00 rms(broyden)= 0.47945E+00 rms(prec ) = 0.58345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 1.1132 1.4384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -2993.91356021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06572692 PAW double counting = 4865.82343577 -4804.33544254 entropy T*S EENTRO = 0.01526597 eigenvalues EBANDS = -612.14086554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80464888 eV energy without entropy = -91.81991485 energy(sigma->0) = -91.80973753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3760676E+00 (-0.5432703E-01) number of electron 50.0000034 magnetization augmentation part 2.0628475 magnetization Broyden mixing: rms(total) = 0.16302E+00 rms(broyden)= 0.16301E+00 rms(prec ) = 0.22227E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.1944 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3009.55575770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36703698 PAW double counting = 5633.79959182 -5572.32220996 entropy T*S EENTRO = 0.01409614 eigenvalues EBANDS = -597.41212928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42858125 eV energy without entropy = -91.44267739 energy(sigma->0) = -91.43327996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8211981E-01 (-0.1307591E-01) number of electron 50.0000034 magnetization augmentation part 2.0651205 magnetization Broyden mixing: rms(total) = 0.42344E-01 rms(broyden)= 0.42323E-01 rms(prec ) = 0.85691E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5801 2.4411 1.0968 1.0968 1.6855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3025.34471787 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36992640 PAW double counting = 5934.56619907 -5873.14133455 entropy T*S EENTRO = 0.01406289 eigenvalues EBANDS = -582.49138813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34646144 eV energy without entropy = -91.36052433 energy(sigma->0) = -91.35114907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8743642E-02 (-0.4555710E-02) number of electron 50.0000034 magnetization augmentation part 2.0544120 magnetization Broyden mixing: rms(total) = 0.30348E-01 rms(broyden)= 0.30336E-01 rms(prec ) = 0.53399E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6501 2.4865 2.4865 0.9517 1.1629 1.1629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3035.30095305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76013025 PAW double counting = 5947.60942655 -5886.19983808 entropy T*S EENTRO = 0.01437587 eigenvalues EBANDS = -572.90165008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33771780 eV energy without entropy = -91.35209367 energy(sigma->0) = -91.34250975 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4431295E-02 (-0.1296808E-02) number of electron 50.0000034 magnetization augmentation part 2.0617947 magnetization Broyden mixing: rms(total) = 0.14298E-01 rms(broyden)= 0.14290E-01 rms(prec ) = 0.29905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6656 2.8136 1.9533 1.9533 0.9517 1.1608 1.1608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3036.50106330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66405461 PAW double counting = 5865.73145605 -5804.27418187 entropy T*S EENTRO = 0.01431876 eigenvalues EBANDS = -571.65752409 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34214909 eV energy without entropy = -91.35646785 energy(sigma->0) = -91.34692201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2950742E-02 (-0.2940226E-03) number of electron 50.0000034 magnetization augmentation part 2.0620256 magnetization Broyden mixing: rms(total) = 0.11000E-01 rms(broyden)= 0.10999E-01 rms(prec ) = 0.19237E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7835 3.6326 2.5507 2.0108 0.9735 1.0196 1.1488 1.1488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3039.56985627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76662286 PAW double counting = 5883.88104665 -5822.42142879 entropy T*S EENTRO = 0.01428239 eigenvalues EBANDS = -568.69655743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34509983 eV energy without entropy = -91.35938222 energy(sigma->0) = -91.34986063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3790588E-02 (-0.1465582E-03) number of electron 50.0000034 magnetization augmentation part 2.0596283 magnetization Broyden mixing: rms(total) = 0.43946E-02 rms(broyden)= 0.43914E-02 rms(prec ) = 0.88342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8599 4.3562 2.5449 2.1729 1.4818 0.9505 1.0483 1.1623 1.1623 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3041.17167222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78090950 PAW double counting = 5884.21892894 -5822.76013473 entropy T*S EENTRO = 0.01432242 eigenvalues EBANDS = -567.11203508 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34889042 eV energy without entropy = -91.36321284 energy(sigma->0) = -91.35366456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3410650E-02 (-0.6430190E-04) number of electron 50.0000034 magnetization augmentation part 2.0592490 magnetization Broyden mixing: rms(total) = 0.33959E-02 rms(broyden)= 0.33936E-02 rms(prec ) = 0.55372E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9039 5.4289 2.6557 2.3289 1.5097 0.9165 1.0743 1.0743 1.0736 1.0736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3041.77500461 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78672014 PAW double counting = 5890.34518399 -5828.88736466 entropy T*S EENTRO = 0.01435917 eigenvalues EBANDS = -566.51698585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35230107 eV energy without entropy = -91.36666024 energy(sigma->0) = -91.35708746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1280310E-02 (-0.1307115E-04) number of electron 50.0000034 magnetization augmentation part 2.0588194 magnetization Broyden mixing: rms(total) = 0.33416E-02 rms(broyden)= 0.33412E-02 rms(prec ) = 0.47516E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9811 6.1606 2.7768 2.3257 1.9684 1.2113 1.2113 0.9531 0.9531 1.1252 1.1252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3041.97678420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79190506 PAW double counting = 5891.96802757 -5830.51168358 entropy T*S EENTRO = 0.01434181 eigenvalues EBANDS = -566.32017878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35358138 eV energy without entropy = -91.36792319 energy(sigma->0) = -91.35836198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1415499E-02 (-0.3591469E-04) number of electron 50.0000034 magnetization augmentation part 2.0599488 magnetization Broyden mixing: rms(total) = 0.19697E-02 rms(broyden)= 0.19670E-02 rms(prec ) = 0.27497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0177 6.8892 3.2399 2.5438 1.9523 1.1589 1.1589 1.2532 0.9552 0.9552 1.0439 1.0439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3041.82020673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77746773 PAW double counting = 5885.03879525 -5823.57981077 entropy T*S EENTRO = 0.01431299 eigenvalues EBANDS = -566.46634610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35499688 eV energy without entropy = -91.36930987 energy(sigma->0) = -91.35976788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3141920E-03 (-0.5739997E-05) number of electron 50.0000034 magnetization augmentation part 2.0598996 magnetization Broyden mixing: rms(total) = 0.11816E-02 rms(broyden)= 0.11813E-02 rms(prec ) = 0.15782E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9842 7.0262 3.3640 2.5721 2.1705 1.5312 1.0734 1.0734 1.1298 1.1298 0.9240 0.9240 0.8927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3041.83998076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77823811 PAW double counting = 5886.40073082 -5824.94234709 entropy T*S EENTRO = 0.01433053 eigenvalues EBANDS = -566.44707344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35531107 eV energy without entropy = -91.36964160 energy(sigma->0) = -91.36008792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.2459215E-03 (-0.4580338E-05) number of electron 50.0000034 magnetization augmentation part 2.0598963 magnetization Broyden mixing: rms(total) = 0.11081E-02 rms(broyden)= 0.11076E-02 rms(prec ) = 0.13825E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0270 7.2584 4.0720 2.5475 2.4881 1.8056 1.1588 1.1588 1.0810 1.0810 0.9157 0.9157 0.9339 0.9339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3041.79293097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77581863 PAW double counting = 5885.44114803 -5823.98242593 entropy T*S EENTRO = 0.01433569 eigenvalues EBANDS = -566.49229320 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35555700 eV energy without entropy = -91.36989269 energy(sigma->0) = -91.36033556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9006231E-04 (-0.1030007E-05) number of electron 50.0000034 magnetization augmentation part 2.0597247 magnetization Broyden mixing: rms(total) = 0.55291E-03 rms(broyden)= 0.55276E-03 rms(prec ) = 0.71807E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0303 7.5912 4.3232 2.7483 2.3868 1.8987 1.0278 1.0278 1.1653 1.1653 1.0896 1.0896 0.9462 0.9819 0.9819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3041.80408366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77694930 PAW double counting = 5886.46740988 -5825.00916723 entropy T*S EENTRO = 0.01433483 eigenvalues EBANDS = -566.48188093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35564706 eV energy without entropy = -91.36998189 energy(sigma->0) = -91.36042534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3273959E-04 (-0.1081057E-05) number of electron 50.0000034 magnetization augmentation part 2.0595924 magnetization Broyden mixing: rms(total) = 0.22397E-03 rms(broyden)= 0.22328E-03 rms(prec ) = 0.31117E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0322 7.7920 4.5783 2.6833 2.6833 1.7545 1.7545 0.9952 0.9952 1.1631 1.1631 1.1116 1.1116 0.9151 0.9151 0.8662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3041.81478759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77780905 PAW double counting = 5886.74786305 -5825.28975067 entropy T*S EENTRO = 0.01432908 eigenvalues EBANDS = -566.47193346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35567980 eV energy without entropy = -91.37000888 energy(sigma->0) = -91.36045616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.1935733E-04 (-0.4364908E-06) number of electron 50.0000034 magnetization augmentation part 2.0596179 magnetization Broyden mixing: rms(total) = 0.30948E-03 rms(broyden)= 0.30942E-03 rms(prec ) = 0.38887E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9999 7.8810 4.7482 2.7182 2.7182 1.9498 1.7704 1.0018 1.0018 1.1845 1.1845 1.1084 1.1084 0.9282 0.9282 0.8836 0.8836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3041.80571738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77729687 PAW double counting = 5886.65293716 -5825.19472977 entropy T*S EENTRO = 0.01432845 eigenvalues EBANDS = -566.48060523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35569915 eV energy without entropy = -91.37002760 energy(sigma->0) = -91.36047530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3823358E-05 (-0.7026343E-07) number of electron 50.0000034 magnetization augmentation part 2.0596179 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.04563955 -Hartree energ DENC = -3041.80682168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77736760 PAW double counting = 5886.69825787 -5825.24004920 entropy T*S EENTRO = 0.01432949 eigenvalues EBANDS = -566.47957781 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35570298 eV energy without entropy = -91.37003247 energy(sigma->0) = -91.36047947 -------------------------------------------------------------------------------------------------------- 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 -79.6981 2 -79.6931 3 -79.7309 4 -79.7397 5 -93.1430 6 -93.1366 7 -93.1683 8 -93.1440 9 -39.6868 10 -39.6644 11 -39.6937 12 -39.6382 13 -39.7032 14 -39.7030 15 -40.3785 16 -39.6683 17 -39.6699 18 -40.3880 E-fermi : -5.7280 XC(G=0): -2.5975 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3193 2.00000 2 -23.7964 2.00000 3 -23.7884 2.00000 4 -23.2431 2.00000 5 -14.2777 2.00000 6 -13.0753 2.00000 7 -13.0100 2.00000 8 -11.0474 2.00000 9 -10.2916 2.00000 10 -9.6705 2.00000 11 -9.4125 2.00000 12 -9.1835 2.00000 13 -9.1463 2.00000 14 -8.9889 2.00000 15 -8.7990 2.00000 16 -8.4805 2.00000 17 -8.1172 2.00000 18 -7.6961 2.00000 19 -7.6229 2.00000 20 -7.1551 2.00000 21 -6.9543 2.00000 22 -6.8427 2.00000 23 -6.2321 2.00211 24 -6.1841 2.00584 25 -5.8908 1.98723 26 0.1893 0.00000 27 0.3989 0.00000 28 0.4987 0.00000 29 0.5914 0.00000 30 0.7488 0.00000 31 1.2986 0.00000 32 1.4094 0.00000 33 1.5073 0.00000 34 1.5251 0.00000 35 1.7739 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3198 2.00000 2 -23.7969 2.00000 3 -23.7889 2.00000 4 -23.2436 2.00000 5 -14.2779 2.00000 6 -13.0758 2.00000 7 -13.0102 2.00000 8 -11.0480 2.00000 9 -10.2900 2.00000 10 -9.6727 2.00000 11 -9.4122 2.00000 12 -9.1845 2.00000 13 -9.1471 2.00000 14 -8.9894 2.00000 15 -8.7990 2.00000 16 -8.4810 2.00000 17 -8.1178 2.00000 18 -7.6968 2.00000 19 -7.6239 2.00000 20 -7.1563 2.00000 21 -6.9552 2.00000 22 -6.8437 2.00000 23 -6.2289 2.00227 24 -6.1840 2.00585 25 -5.8983 2.00415 26 0.3183 0.00000 27 0.3379 0.00000 28 0.5899 0.00000 29 0.6748 0.00000 30 0.7173 0.00000 31 0.9465 0.00000 32 1.4273 0.00000 33 1.4756 0.00000 34 1.6750 0.00000 35 1.7132 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 ----------------------------------------------------------------------------------------------- -.352E+02 0.186E+03 0.586E+02 0.363E+02 -.203E+03 -.669E+02 -.102E+01 0.167E+02 0.825E+01 0.299E-04 0.375E-03 0.338E-03 -.120E+03 -.423E+02 0.168E+03 0.122E+03 0.436E+02 -.187E+03 -.240E+01 -.131E+01 0.190E+02 0.187E-03 0.208E-03 -.628E-03 0.744E+02 0.562E+02 -.191E+03 -.704E+02 -.616E+02 0.210E+03 -.405E+01 0.533E+01 -.192E+02 0.182E-05 -.540E-04 0.736E-03 0.931E+02 -.156E+03 0.181E+02 -.106E+03 0.166E+03 -.265E+02 0.127E+02 -.979E+01 0.845E+01 -.153E-03 0.215E-03 -.431E-04 0.113E+03 0.140E+03 -.224E+02 -.116E+03 -.142E+03 0.224E+02 0.250E+01 0.242E+01 0.702E-01 -.103E-02 0.485E-03 0.113E-02 -.168E+03 0.787E+02 0.402E+02 0.171E+03 -.796E+02 -.401E+02 -.332E+01 0.873E+00 -.939E-01 0.802E-03 0.119E-02 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(eV) --------------------------------------------------- free energy TOTEN = -91.3557029777 eV energy without entropy= -91.3700324692 energy(sigma->0) = -91.36047947 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.975 0.005 4.216 2 1.236 2.973 0.005 4.214 3 1.237 2.970 0.005 4.212 4 1.236 2.975 0.005 4.215 5 0.673 0.956 0.305 1.933 6 0.672 0.956 0.306 1.933 7 0.673 0.956 0.305 1.934 8 0.672 0.955 0.305 1.932 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 158.924 User time (sec): 158.096 System time (sec): 0.828 Elapsed time (sec): 159.048 Maximum memory used (kb): 895924. Average memory used (kb): N/A Minor page faults: 172449 Major page faults: 0 Voluntary context switches: 2093