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 10:24:32 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 0.461 0.259 0.481- 6 1.63 5 1.64 2 0.550 0.480 0.354- 6 1.64 8 1.64 3 0.323 0.365 0.688- 5 1.64 7 1.64 4 0.278 0.626 0.613- 18 0.97 7 1.66 5 0.327 0.246 0.575- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.592 0.340 0.428- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.255 0.509 0.729- 13 1.48 14 1.48 3 1.64 4 1.66 8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.335 0.116 0.646- 5 1.48 10 0.207 0.255 0.489- 5 1.48 11 0.659 0.253 0.328- 6 1.48 12 0.682 0.371 0.543- 6 1.49 13 0.109 0.492 0.739- 7 1.48 14 0.318 0.552 0.857- 7 1.48 15 0.411 0.689 0.302- 8 1.49 16 0.654 0.704 0.282- 8 1.49 17 0.550 0.692 0.501- 8 1.50 18 0.359 0.679 0.618- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.460594520 0.259327650 0.480820440 0.549737300 0.480116390 0.353756000 0.322728970 0.365180270 0.688110720 0.278088730 0.625574740 0.613430480 0.327391700 0.246126990 0.575445620 0.592324090 0.340074160 0.427626120 0.255241240 0.509290170 0.729135790 0.540774980 0.644211150 0.359141290 0.334860240 0.115865920 0.645772970 0.207296330 0.254674140 0.488657330 0.659366000 0.253438680 0.328020130 0.681579710 0.370992940 0.542512110 0.108545400 0.492150480 0.739348570 0.317641490 0.552040060 0.856822170 0.411238410 0.688997180 0.301579950 0.653586030 0.703814380 0.282004540 0.549979670 0.691505330 0.501170640 0.359111130 0.679136930 0.617703010 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) 0.46059452 0.25932765 0.48082044 0.54973730 0.48011639 0.35375600 0.32272897 0.36518027 0.68811072 0.27808873 0.62557474 0.61343048 0.32739170 0.24612699 0.57544562 0.59232409 0.34007416 0.42762612 0.25524124 0.50929017 0.72913579 0.54077498 0.64421115 0.35914129 0.33486024 0.11586592 0.64577297 0.20729633 0.25467414 0.48865733 0.65936600 0.25343868 0.32802013 0.68157971 0.37099294 0.54251211 0.10854540 0.49215048 0.73934857 0.31764149 0.55204006 0.85682217 0.41123841 0.68899718 0.30157995 0.65358603 0.70381438 0.28200454 0.54997967 0.69150533 0.50117064 0.35911113 0.67913693 0.61770301 position of ions in cartesian coordinates (Angst): 4.60594520 2.59327650 4.80820440 5.49737300 4.80116390 3.53756000 3.22728970 3.65180270 6.88110720 2.78088730 6.25574740 6.13430480 3.27391700 2.46126990 5.75445620 5.92324090 3.40074160 4.27626120 2.55241240 5.09290170 7.29135790 5.40774980 6.44211150 3.59141290 3.34860240 1.15865920 6.45772970 2.07296330 2.54674140 4.88657330 6.59366000 2.53438680 3.28020130 6.81579710 3.70992940 5.42512110 1.08545400 4.92150480 7.39348570 3.17641490 5.52040060 8.56822170 4.11238410 6.88997180 3.01579950 6.53586030 7.03814380 2.82004540 5.49979670 6.91505330 5.01170640 3.59111130 6.79136930 6.17703010 -------------------------------------------------------------------------------------------------------- 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 218272. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1522. 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 1354 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3636753E+03 (-0.1433468E+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 = 854.44201088 -Hartree energ DENC = -2648.04992971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90305192 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01157886 eigenvalues EBANDS = -275.35619243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.67533750 eV energy without entropy = 363.66375864 energy(sigma->0) = 363.67147788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) :-0.3605052E+03 (-0.3481944E+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 = 854.44201088 -Hartree energ DENC = -2648.04992971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90305192 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00146124 eigenvalues EBANDS = -635.85128053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.17013179 eV energy without entropy = 3.16867054 energy(sigma->0) = 3.16964471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9885901E+02 (-0.9852164E+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 = 854.44201088 -Hartree energ DENC = -2648.04992971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90305192 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02180074 eigenvalues EBANDS = -734.73063303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.68888122 eV energy without entropy = -95.71068196 energy(sigma->0) = -95.69614813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4572231E+01 (-0.4559287E+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 = 854.44201088 -Hartree energ DENC = -2648.04992971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90305192 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03160608 eigenvalues EBANDS = -739.31266890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26111174 eV energy without entropy = -100.29271783 energy(sigma->0) = -100.27164710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8794672E-01 (-0.8789999E-01) number of electron 50.0000128 magnetization augmentation part 2.6714541 magnetization Broyden mixing: rms(total) = 0.22291E+01 rms(broyden)= 0.22281E+01 rms(prec ) = 0.27387E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2648.04992971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90305192 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03116022 eigenvalues EBANDS = -739.40016975 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34905846 eV energy without entropy = -100.38021868 energy(sigma->0) = -100.35944520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8636101E+01 (-0.3086305E+01) number of electron 50.0000114 magnetization augmentation part 2.1098061 magnetization Broyden mixing: rms(total) = 0.11735E+01 rms(broyden)= 0.11731E+01 rms(prec ) = 0.13067E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1716 1.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2751.14460449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67630737 PAW double counting = 3115.60275028 -3054.02122854 entropy T*S EENTRO = 0.01939526 eigenvalues EBANDS = -632.92273947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71295752 eV energy without entropy = -91.73235279 energy(sigma->0) = -91.71942261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8213348E+00 (-0.1852284E+00) number of electron 50.0000111 magnetization augmentation part 2.0222824 magnetization Broyden mixing: rms(total) = 0.48409E+00 rms(broyden)= 0.48402E+00 rms(prec ) = 0.59012E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2636 1.1402 1.3871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2777.58422888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.78362756 PAW double counting = 4760.18950935 -4698.72395276 entropy T*S EENTRO = 0.01870839 eigenvalues EBANDS = -607.65244847 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89162274 eV energy without entropy = -90.91033112 energy(sigma->0) = -90.89785887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3811436E+00 (-0.5596686E-01) number of electron 50.0000111 magnetization augmentation part 2.0456997 magnetization Broyden mixing: rms(total) = 0.16811E+00 rms(broyden)= 0.16810E+00 rms(prec ) = 0.22838E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.2076 1.1014 1.1014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2792.54616040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.02295677 PAW double counting = 5479.85107642 -5418.38841293 entropy T*S EENTRO = 0.01872317 eigenvalues EBANDS = -593.54582423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51047913 eV energy without entropy = -90.52920229 energy(sigma->0) = -90.51672018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8557603E-01 (-0.1359590E-01) number of electron 50.0000111 magnetization augmentation part 2.0491088 magnetization Broyden mixing: rms(total) = 0.42757E-01 rms(broyden)= 0.42734E-01 rms(prec ) = 0.85083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5193 2.3710 1.1115 1.1115 1.4833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2808.57396266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05802862 PAW double counting = 5793.85190359 -5732.44563799 entropy T*S EENTRO = 0.01854373 eigenvalues EBANDS = -578.41094046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42490310 eV energy without entropy = -90.44344683 energy(sigma->0) = -90.43108434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.5436350E-02 (-0.4550668E-02) number of electron 50.0000110 magnetization augmentation part 2.0380696 magnetization Broyden mixing: rms(total) = 0.31735E-01 rms(broyden)= 0.31721E-01 rms(prec ) = 0.54144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5384 2.2787 2.2787 0.9045 1.1151 1.1151 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2817.27715872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42481649 PAW double counting = 5831.87833209 -5770.48583905 entropy T*S EENTRO = 0.01833036 eigenvalues EBANDS = -570.05510999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41946675 eV energy without entropy = -90.43779711 energy(sigma->0) = -90.42557687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3722250E-02 (-0.6475053E-03) number of electron 50.0000110 magnetization augmentation part 2.0399882 magnetization Broyden mixing: rms(total) = 0.14559E-01 rms(broyden)= 0.14558E-01 rms(prec ) = 0.33055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5436 2.6731 1.9720 1.0832 1.0832 1.2250 1.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2818.36095252 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38135667 PAW double counting = 5780.79610428 -5719.37137272 entropy T*S EENTRO = 0.01813153 eigenvalues EBANDS = -568.96361831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42318900 eV energy without entropy = -90.44132052 energy(sigma->0) = -90.42923284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3488288E-02 (-0.7321276E-03) number of electron 50.0000111 magnetization augmentation part 2.0448446 magnetization Broyden mixing: rms(total) = 0.13111E-01 rms(broyden)= 0.13100E-01 rms(prec ) = 0.23417E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5205 2.6220 2.6220 0.9577 1.1307 1.1307 1.0903 1.0903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2820.68287395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44581981 PAW double counting = 5776.69655672 -5715.25752505 entropy T*S EENTRO = 0.01791211 eigenvalues EBANDS = -566.72372899 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42667728 eV energy without entropy = -90.44458939 energy(sigma->0) = -90.43264799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 885 total energy-change (2. order) :-0.2736895E-02 (-0.1611877E-03) number of electron 50.0000111 magnetization augmentation part 2.0434413 magnetization Broyden mixing: rms(total) = 0.76357E-02 rms(broyden)= 0.76345E-02 rms(prec ) = 0.14697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6565 3.3873 2.5511 2.0554 0.9275 1.0871 1.0871 1.0782 1.0782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2821.62873177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43487835 PAW double counting = 5757.64353872 -5696.20236893 entropy T*S EENTRO = 0.01795312 eigenvalues EBANDS = -565.77184574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42941418 eV energy without entropy = -90.44736730 energy(sigma->0) = -90.43539855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3049474E-02 (-0.1266541E-03) number of electron 50.0000110 magnetization augmentation part 2.0422081 magnetization Broyden mixing: rms(total) = 0.56111E-02 rms(broyden)= 0.56083E-02 rms(prec ) = 0.90231E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7181 4.4353 2.4922 2.3354 1.1364 1.1364 1.0529 0.9077 0.9835 0.9835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2823.05365295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46965784 PAW double counting = 5767.62307766 -5706.18253866 entropy T*S EENTRO = 0.01789450 eigenvalues EBANDS = -564.38406412 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43246365 eV energy without entropy = -90.45035815 energy(sigma->0) = -90.43842849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2169788E-02 (-0.3768805E-04) number of electron 50.0000110 magnetization augmentation part 2.0411358 magnetization Broyden mixing: rms(total) = 0.43359E-02 rms(broyden)= 0.43347E-02 rms(prec ) = 0.64798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8018 5.3148 2.6736 2.3546 1.5483 1.0656 1.0656 1.0777 1.0777 0.9202 0.9202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2823.57023559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48343142 PAW double counting = 5772.84553145 -5711.40828773 entropy T*S EENTRO = 0.01782868 eigenvalues EBANDS = -563.88006374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43463344 eV energy without entropy = -90.45246212 energy(sigma->0) = -90.44057633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1530309E-02 (-0.7110843E-04) number of electron 50.0000111 magnetization augmentation part 2.0429669 magnetization Broyden mixing: rms(total) = 0.33027E-02 rms(broyden)= 0.32988E-02 rms(prec ) = 0.45991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8928 6.0508 3.0325 2.6026 1.8352 1.0272 1.0272 1.1483 1.1483 1.1338 0.9343 0.8803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2823.50111160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46837857 PAW double counting = 5767.73177119 -5706.29013986 entropy T*S EENTRO = 0.01779178 eigenvalues EBANDS = -563.94001591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43616375 eV energy without entropy = -90.45395553 energy(sigma->0) = -90.44209434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.7343379E-03 (-0.1390467E-04) number of electron 50.0000111 magnetization augmentation part 2.0429913 magnetization Broyden mixing: rms(total) = 0.20822E-02 rms(broyden)= 0.20819E-02 rms(prec ) = 0.26617E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9038 6.6485 3.1728 2.5183 2.1734 1.0415 1.0415 1.1382 1.1382 1.1430 0.8882 0.9710 0.9710 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2823.55164856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46788403 PAW double counting = 5769.80800238 -5708.36643965 entropy T*S EENTRO = 0.01781559 eigenvalues EBANDS = -563.88967395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43689809 eV energy without entropy = -90.45471368 energy(sigma->0) = -90.44283662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2392648E-03 (-0.8145408E-05) number of electron 50.0000110 magnetization augmentation part 2.0427111 magnetization Broyden mixing: rms(total) = 0.83902E-03 rms(broyden)= 0.83759E-03 rms(prec ) = 0.11463E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9298 6.9074 3.3893 2.4805 2.4805 1.5738 1.0458 1.0458 1.1596 1.1596 1.0374 1.0374 0.8852 0.8852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2823.51287851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46556370 PAW double counting = 5769.97685494 -5708.53519921 entropy T*S EENTRO = 0.01781626 eigenvalues EBANDS = -563.92645661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43713735 eV energy without entropy = -90.45495362 energy(sigma->0) = -90.44307611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 514 total energy-change (2. order) :-0.1473465E-03 (-0.2385806E-05) number of electron 50.0000110 magnetization augmentation part 2.0424283 magnetization Broyden mixing: rms(total) = 0.45209E-03 rms(broyden)= 0.45155E-03 rms(prec ) = 0.62118E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9594 7.3552 4.1442 2.6859 2.2683 1.8059 1.0394 1.0394 1.1319 1.1319 1.0809 1.0809 0.9575 0.8552 0.8552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2823.52350669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46659234 PAW double counting = 5771.05032175 -5709.60911667 entropy T*S EENTRO = 0.01780830 eigenvalues EBANDS = -563.91654581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43728470 eV energy without entropy = -90.45509300 energy(sigma->0) = -90.44322080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3275791E-04 (-0.3444909E-06) number of electron 50.0000110 magnetization augmentation part 2.0423724 magnetization Broyden mixing: rms(total) = 0.52241E-03 rms(broyden)= 0.52236E-03 rms(prec ) = 0.65467E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9763 7.5256 4.2243 2.5338 2.2345 2.2345 1.5070 1.0560 1.0560 1.1961 1.1961 1.1026 1.1026 0.8979 0.8888 0.8888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2823.53039645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46721678 PAW double counting = 5771.37678482 -5709.93570142 entropy T*S EENTRO = 0.01781025 eigenvalues EBANDS = -563.91019351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43731746 eV energy without entropy = -90.45512771 energy(sigma->0) = -90.44325421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.4011988E-04 (-0.6232059E-06) number of electron 50.0000110 magnetization augmentation part 2.0423948 magnetization Broyden mixing: rms(total) = 0.29061E-03 rms(broyden)= 0.29051E-03 rms(prec ) = 0.37480E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9998 7.7569 4.7328 2.8938 2.6724 2.1217 1.6766 1.0426 1.0426 1.1172 1.1172 1.0987 1.0987 0.9193 0.9193 0.8938 0.8938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2823.51830720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46679640 PAW double counting = 5770.25437058 -5708.81335679 entropy T*S EENTRO = 0.01781102 eigenvalues EBANDS = -563.92183366 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43735758 eV energy without entropy = -90.45516860 energy(sigma->0) = -90.44329458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6708673E-05 (-0.3525006E-06) number of electron 50.0000110 magnetization augmentation part 2.0423948 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 854.44201088 -Hartree energ DENC = -2823.50914769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46627881 PAW double counting = 5770.05510919 -5708.61392113 entropy T*S EENTRO = 0.01780751 eigenvalues EBANDS = -563.93065305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43736429 eV energy without entropy = -90.45517179 energy(sigma->0) = -90.44330012 -------------------------------------------------------------------------------------------------------- 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 -79.6978 2 -79.7037 3 -79.6776 4 -79.6246 5 -93.0986 6 -93.0843 7 -92.9666 8 -92.8367 9 -39.6769 10 -39.6512 11 -39.6330 12 -39.6313 13 -39.6250 14 -39.6614 15 -39.7528 16 -39.7526 17 -39.8847 18 -43.9061 E-fermi : -5.8256 XC(G=0): -2.6536 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2208 2.00000 2 -24.0114 2.00000 3 -23.6909 2.00000 4 -23.3709 2.00000 5 -14.1203 2.00000 6 -13.3742 2.00000 7 -12.6382 2.00000 8 -11.5859 2.00000 9 -10.5796 2.00000 10 -9.7743 2.00000 11 -9.4768 2.00000 12 -9.2935 2.00000 13 -9.0562 2.00000 14 -8.6180 2.00000 15 -8.4881 2.00000 16 -8.1995 2.00000 17 -7.9149 2.00000 18 -7.7080 2.00000 19 -7.1738 2.00000 20 -6.8356 2.00000 21 -6.6753 2.00000 22 -6.5684 2.00000 23 -6.3852 2.00055 24 -6.2079 2.02106 25 -5.9848 1.97813 26 -0.0291 0.00000 27 0.0586 0.00000 28 0.5614 0.00000 29 0.6721 0.00000 30 0.7085 0.00000 31 1.1259 0.00000 32 1.3922 0.00000 33 1.5387 0.00000 34 1.6125 0.00000 35 1.7036 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2215 2.00000 2 -24.0119 2.00000 3 -23.6914 2.00000 4 -23.3714 2.00000 5 -14.1206 2.00000 6 -13.3745 2.00000 7 -12.6387 2.00000 8 -11.5861 2.00000 9 -10.5790 2.00000 10 -9.7744 2.00000 11 -9.4793 2.00000 12 -9.2938 2.00000 13 -9.0558 2.00000 14 -8.6184 2.00000 15 -8.4880 2.00000 16 -8.1994 2.00000 17 -7.9160 2.00000 18 -7.7088 2.00000 19 -7.1763 2.00000 20 -6.8369 2.00000 21 -6.6759 2.00000 22 -6.5695 2.00000 23 -6.3877 2.00052 24 -6.2017 2.02306 25 -5.9911 1.99345 26 0.0612 0.00000 27 0.0825 0.00000 28 0.5718 0.00000 29 0.6895 0.00000 30 0.7770 0.00000 31 0.9544 0.00000 32 1.2700 0.00000 33 1.4553 0.00000 34 1.6864 0.00000 35 1.6954 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 ----------------------------------------------------------------------------------------------- -.263E+02 0.161E+03 0.594E+02 0.264E+02 -.175E+03 -.676E+02 -.128E+00 0.136E+02 0.824E+01 -.186E-04 -.844E-03 0.148E-03 -.469E+02 -.348E+02 0.141E+03 0.403E+02 0.295E+02 -.157E+03 0.659E+01 0.532E+01 0.159E+02 0.642E-03 0.491E-03 -.209E-03 0.126E+02 0.666E+02 -.153E+03 -.482E+00 -.711E+02 0.168E+03 -.120E+02 0.457E+01 -.143E+02 -.349E-03 -.281E-03 0.222E-03 0.981E+02 -.152E+03 0.436E+02 -.127E+03 0.153E+03 -.676E+02 0.294E+02 -.987E+00 0.240E+02 -.103E-02 0.656E-03 -.730E-04 0.103E+03 0.139E+03 -.319E-01 -.106E+03 -.141E+03 -.264E+00 0.296E+01 0.231E+01 0.220E+00 -.497E-03 -.765E-03 0.430E-04 -.157E+03 0.651E+02 0.186E+02 0.161E+03 -.662E+02 -.180E+02 -.374E+01 0.114E+01 -.647E+00 0.657E-03 -.451E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4373642857 eV energy without entropy= -90.4551717934 energy(sigma->0) = -90.44330012 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.234 2.983 0.005 4.221 2 1.233 2.977 0.005 4.215 3 1.237 2.975 0.005 4.217 4 1.245 2.943 0.010 4.199 5 0.672 0.962 0.310 1.943 6 0.670 0.963 0.313 1.946 7 0.676 0.966 0.301 1.942 8 0.687 0.978 0.206 1.870 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.18 15.76 1.16 26.09 total amount of memory used by VASP MPI-rank0 218272. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1522. 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): 156.702 User time (sec): 155.850 System time (sec): 0.852 Elapsed time (sec): 156.851 Maximum memory used (kb): 889584. Average memory used (kb): N/A Minor page faults: 167018 Major page faults: 0 Voluntary context switches: 2400