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 2024.09.29 23:10:54 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 0.468 0.226 0.482- 5 1.64 6 1.66 2 0.521 0.478 0.400- 6 1.65 8 1.65 3 0.330 0.368 0.667- 7 1.64 5 1.64 4 0.337 0.610 0.578- 18 0.97 7 1.63 5 0.331 0.234 0.573- 9 1.48 10 1.49 3 1.64 1 1.64 6 0.587 0.332 0.438- 11 1.50 12 1.51 2 1.65 1 1.66 7 0.278 0.520 0.700- 14 1.48 13 1.49 4 1.63 3 1.64 8 0.522 0.643 0.405- 16 1.48 17 1.50 15 1.50 2 1.65 9 0.331 0.118 0.665- 5 1.48 10 0.213 0.233 0.481- 5 1.49 11 0.654 0.271 0.320- 6 1.50 12 0.687 0.347 0.551- 6 1.51 13 0.129 0.527 0.703- 7 1.49 14 0.339 0.564 0.829- 7 1.48 15 0.396 0.725 0.397- 8 1.50 16 0.579 0.685 0.275- 8 1.48 17 0.600 0.692 0.523- 8 1.50 18 0.309 0.697 0.545- 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) 0.467759090 0.226480370 0.482128640 0.521369700 0.478401490 0.400293560 0.330426850 0.368320670 0.667483280 0.336782060 0.610076550 0.578119970 0.330671790 0.234220590 0.572606720 0.587386280 0.332445310 0.438336280 0.277751910 0.520155460 0.700462620 0.521975260 0.643390200 0.404773460 0.331325430 0.118394780 0.665068790 0.212757160 0.233345270 0.480712410 0.654040720 0.270526800 0.319512030 0.686651960 0.347228910 0.550954860 0.128949830 0.527205460 0.702863860 0.338800490 0.563648430 0.828605960 0.395657880 0.724681370 0.396714900 0.578769360 0.684940910 0.274853700 0.600019530 0.692196110 0.522982860 0.308990840 0.696859280 0.544584110 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) 0.46775909 0.22648037 0.48212864 0.52136970 0.47840149 0.40029356 0.33042685 0.36832067 0.66748328 0.33678206 0.61007655 0.57811997 0.33067179 0.23422059 0.57260672 0.58738628 0.33244531 0.43833628 0.27775191 0.52015546 0.70046262 0.52197526 0.64339020 0.40477346 0.33132543 0.11839478 0.66506879 0.21275716 0.23334527 0.48071241 0.65404072 0.27052680 0.31951203 0.68665196 0.34722891 0.55095486 0.12894983 0.52720546 0.70286386 0.33880049 0.56364843 0.82860596 0.39565788 0.72468137 0.39671490 0.57876936 0.68494091 0.27485370 0.60001953 0.69219611 0.52298286 0.30899084 0.69685928 0.54458411 position of ions in cartesian coordinates (Angst): 4.67759090 2.26480370 4.82128640 5.21369700 4.78401490 4.00293560 3.30426850 3.68320670 6.67483280 3.36782060 6.10076550 5.78119970 3.30671790 2.34220590 5.72606720 5.87386280 3.32445310 4.38336280 2.77751910 5.20155460 7.00462620 5.21975260 6.43390200 4.04773460 3.31325430 1.18394780 6.65068790 2.12757160 2.33345270 4.80712410 6.54040720 2.70526800 3.19512030 6.86651960 3.47228910 5.50954860 1.28949830 5.27205460 7.02863860 3.38800490 5.63648430 8.28605960 3.95657880 7.24681370 3.96714900 5.78769360 6.84940910 2.74853700 6.00019530 6.92196110 5.22982860 3.08990840 6.96859280 5.44584110 -------------------------------------------------------------------------------------------------------- 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 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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 1352 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 : 632 total energy-change (2. order) : 0.3710161E+03 (-0.1431483E+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 = 1056.53235751 -Hartree energ DENC = -2849.12296031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27804417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00846778 eigenvalues EBANDS = -269.38765513 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.01613645 eV energy without entropy = 371.02460423 energy(sigma->0) = 371.01895905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3665806E+03 (-0.3539277E+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 = 1056.53235751 -Hartree energ DENC = -2849.12296031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27804417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00340117 eigenvalues EBANDS = -635.98017124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.43548929 eV energy without entropy = 4.43208812 energy(sigma->0) = 4.43435557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.9959533E+02 (-0.9926879E+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 = 1056.53235751 -Hartree energ DENC = -2849.12296031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27804417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02725432 eigenvalues EBANDS = -735.59935803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.15984435 eV energy without entropy = -95.18709867 energy(sigma->0) = -95.16892912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4489387E+01 (-0.4479342E+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 = 1056.53235751 -Hartree energ DENC = -2849.12296031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27804417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03578190 eigenvalues EBANDS = -740.09727281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.64923155 eV energy without entropy = -99.68501346 energy(sigma->0) = -99.66115885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8802996E-01 (-0.8798015E-01) number of electron 50.0000154 magnetization augmentation part 2.6752640 magnetization Broyden mixing: rms(total) = 0.22183E+01 rms(broyden)= 0.22172E+01 rms(prec ) = 0.27251E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -2849.12296031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.27804417 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03548479 eigenvalues EBANDS = -740.18500566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.73726151 eV energy without entropy = -99.77274631 energy(sigma->0) = -99.74908978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8490669E+01 (-0.3006733E+01) number of electron 50.0000129 magnetization augmentation part 2.1216525 magnetization Broyden mixing: rms(total) = 0.11606E+01 rms(broyden)= 0.11602E+01 rms(prec ) = 0.12956E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1789 1.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -2951.31287344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90445775 PAW double counting = 3100.26552199 -3038.67089344 entropy T*S EENTRO = 0.02584252 eigenvalues EBANDS = -634.62615699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24659290 eV energy without entropy = -91.27243542 energy(sigma->0) = -91.25520708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8388347E+00 (-0.1772470E+00) number of electron 50.0000125 magnetization augmentation part 2.0316838 magnetization Broyden mixing: rms(total) = 0.47941E+00 rms(broyden)= 0.47935E+00 rms(prec ) = 0.58798E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2651 1.1314 1.3988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -2978.09288606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.99739695 PAW double counting = 4725.83971748 -4664.37343771 entropy T*S EENTRO = 0.02669759 eigenvalues EBANDS = -608.97275521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40775824 eV energy without entropy = -90.43445584 energy(sigma->0) = -90.41665744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3938507E+00 (-0.5582965E-01) number of electron 50.0000127 magnetization augmentation part 2.0541254 magnetization Broyden mixing: rms(total) = 0.16741E+00 rms(broyden)= 0.16740E+00 rms(prec ) = 0.23202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4660 2.1860 1.1060 1.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -2993.31223466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.21845339 PAW double counting = 5427.49776466 -5366.03406029 entropy T*S EENTRO = 0.02647397 eigenvalues EBANDS = -594.57781329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.01390751 eV energy without entropy = -90.04038148 energy(sigma->0) = -90.02273216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9480501E-01 (-0.1382353E-01) number of electron 50.0000127 magnetization augmentation part 2.0572629 magnetization Broyden mixing: rms(total) = 0.44259E-01 rms(broyden)= 0.44236E-01 rms(prec ) = 0.91366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5131 2.3740 1.1063 1.1063 1.4657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3009.68287732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23292638 PAW double counting = 5716.72354084 -5655.31386558 entropy T*S EENTRO = 0.02274701 eigenvalues EBANDS = -579.06908253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91910249 eV energy without entropy = -89.94184950 energy(sigma->0) = -89.92668483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9617366E-02 (-0.4904591E-02) number of electron 50.0000126 magnetization augmentation part 2.0463208 magnetization Broyden mixing: rms(total) = 0.33050E-01 rms(broyden)= 0.33035E-01 rms(prec ) = 0.58668E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6002 2.3742 2.3742 0.9452 1.1537 1.1537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3018.96362323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60877730 PAW double counting = 5748.71399062 -5687.31774183 entropy T*S EENTRO = 0.01916388 eigenvalues EBANDS = -570.13756056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90948513 eV energy without entropy = -89.92864900 energy(sigma->0) = -89.91587308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3748549E-02 (-0.1163246E-02) number of electron 50.0000127 magnetization augmentation part 2.0521908 magnetization Broyden mixing: rms(total) = 0.13421E-01 rms(broyden)= 0.13415E-01 rms(prec ) = 0.32428E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5709 2.6333 2.1934 0.9523 1.3128 1.1668 1.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3020.49470061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54260205 PAW double counting = 5680.40985628 -5618.96775797 entropy T*S EENTRO = 0.01871477 eigenvalues EBANDS = -568.58945690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91323368 eV energy without entropy = -89.93194844 energy(sigma->0) = -89.91947193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.2021088E-02 (-0.3328301E-03) number of electron 50.0000127 magnetization augmentation part 2.0524258 magnetization Broyden mixing: rms(total) = 0.11597E-01 rms(broyden)= 0.11595E-01 rms(prec ) = 0.22819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6149 2.8480 2.6447 0.9349 1.2564 1.2564 1.1819 1.1819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3023.28495331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63920517 PAW double counting = 5691.95439566 -5630.50872379 entropy T*S EENTRO = 0.01819396 eigenvalues EBANDS = -565.90088116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91525476 eV energy without entropy = -89.93344873 energy(sigma->0) = -89.92131942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.4265580E-02 (-0.2282868E-03) number of electron 50.0000127 magnetization augmentation part 2.0499323 magnetization Broyden mixing: rms(total) = 0.64464E-02 rms(broyden)= 0.64433E-02 rms(prec ) = 0.12796E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7744 4.1181 2.4801 2.2893 0.9430 1.0991 1.0991 1.0831 1.0831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3024.90035477 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65127689 PAW double counting = 5683.41928386 -5621.97012815 entropy T*S EENTRO = 0.01727055 eigenvalues EBANDS = -564.30437742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91952034 eV energy without entropy = -89.93679089 energy(sigma->0) = -89.92527719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2990333E-02 (-0.9587086E-04) number of electron 50.0000127 magnetization augmentation part 2.0499056 magnetization Broyden mixing: rms(total) = 0.50451E-02 rms(broyden)= 0.50439E-02 rms(prec ) = 0.82203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7204 4.5127 2.5381 2.2983 1.1491 1.1491 1.0263 0.9007 0.9549 0.9549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3025.93306766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67360974 PAW double counting = 5690.46972726 -5629.01811050 entropy T*S EENTRO = 0.01713780 eigenvalues EBANDS = -563.29931602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92251068 eV energy without entropy = -89.93964848 energy(sigma->0) = -89.92822328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.2189261E-02 (-0.4049462E-04) number of electron 50.0000127 magnetization augmentation part 2.0502404 magnetization Broyden mixing: rms(total) = 0.23827E-02 rms(broyden)= 0.23813E-02 rms(prec ) = 0.46214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8515 5.6155 2.7222 2.1313 1.7074 1.0781 1.0781 1.1559 1.1559 0.9683 0.9024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3026.08339876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66973207 PAW double counting = 5687.32274379 -5625.87258021 entropy T*S EENTRO = 0.01728942 eigenvalues EBANDS = -563.14599496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92469994 eV energy without entropy = -89.94198936 energy(sigma->0) = -89.93046308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1611040E-02 (-0.2496455E-04) number of electron 50.0000127 magnetization augmentation part 2.0509200 magnetization Broyden mixing: rms(total) = 0.26775E-02 rms(broyden)= 0.26765E-02 rms(prec ) = 0.38334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8915 6.0979 2.9752 2.5230 1.8360 1.1404 1.1404 1.1299 0.9717 0.9278 1.0320 1.0320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3026.05231923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65882691 PAW double counting = 5686.15767131 -5624.70679682 entropy T*S EENTRO = 0.01732981 eigenvalues EBANDS = -563.16853166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92631098 eV energy without entropy = -89.94364079 energy(sigma->0) = -89.93208758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.6739721E-03 (-0.6158896E-05) number of electron 50.0000127 magnetization augmentation part 2.0507558 magnetization Broyden mixing: rms(total) = 0.15857E-02 rms(broyden)= 0.15856E-02 rms(prec ) = 0.21846E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9414 6.6005 3.1135 2.3561 2.3561 1.4527 1.1032 1.1032 1.1526 1.1526 1.0971 0.9240 0.8851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3026.13501189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66110414 PAW double counting = 5688.42089776 -5626.97088460 entropy T*S EENTRO = 0.01726725 eigenvalues EBANDS = -563.08786632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92698495 eV energy without entropy = -89.94425220 energy(sigma->0) = -89.93274070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4794316E-03 (-0.1412094E-04) number of electron 50.0000127 magnetization augmentation part 2.0504542 magnetization Broyden mixing: rms(total) = 0.14564E-02 rms(broyden)= 0.14553E-02 rms(prec ) = 0.18598E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9373 7.0657 3.6796 2.5051 2.2274 1.1228 1.1228 1.3051 1.0440 1.0440 1.1113 1.1113 0.9228 0.9228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3026.10301309 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65881058 PAW double counting = 5689.47789329 -5628.02775877 entropy T*S EENTRO = 0.01719883 eigenvalues EBANDS = -563.11810392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92746438 eV energy without entropy = -89.94466321 energy(sigma->0) = -89.93319732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3636243E-04 (-0.1045051E-05) number of electron 50.0000127 magnetization augmentation part 2.0505241 magnetization Broyden mixing: rms(total) = 0.80283E-03 rms(broyden)= 0.80277E-03 rms(prec ) = 0.10477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9757 7.3857 3.8115 2.5727 2.3142 1.6804 1.2930 1.2930 1.1004 1.1004 1.1259 1.1259 1.0218 0.9176 0.9176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3026.08996891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65786645 PAW double counting = 5689.15197971 -5627.70175657 entropy T*S EENTRO = 0.01724110 eigenvalues EBANDS = -563.13037123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92750074 eV energy without entropy = -89.94474185 energy(sigma->0) = -89.93324778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.9906092E-04 (-0.4381760E-05) number of electron 50.0000127 magnetization augmentation part 2.0506482 magnetization Broyden mixing: rms(total) = 0.75712E-03 rms(broyden)= 0.75616E-03 rms(prec ) = 0.96758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9772 7.6611 4.3650 2.6141 2.6141 1.9435 1.1156 1.1156 0.9800 0.9800 1.2317 1.1395 1.1395 0.9234 0.9174 0.9174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3026.08025598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65784042 PAW double counting = 5689.17307933 -5627.72279071 entropy T*S EENTRO = 0.01728378 eigenvalues EBANDS = -563.14026534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92759980 eV energy without entropy = -89.94488358 energy(sigma->0) = -89.93336106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2706361E-04 (-0.5007059E-06) number of electron 50.0000127 magnetization augmentation part 2.0505811 magnetization Broyden mixing: rms(total) = 0.34734E-03 rms(broyden)= 0.34729E-03 rms(prec ) = 0.43981E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9488 7.6927 4.5694 2.7627 2.5466 1.9729 1.0908 1.0908 1.3920 1.0532 1.0532 1.1336 1.1336 0.9508 0.9508 0.8934 0.8934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3026.08479498 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65824671 PAW double counting = 5689.37708077 -5627.92696112 entropy T*S EENTRO = 0.01725958 eigenvalues EBANDS = -563.13596653 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92762687 eV energy without entropy = -89.94488644 energy(sigma->0) = -89.93338006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.1312168E-04 (-0.7489360E-06) number of electron 50.0000127 magnetization augmentation part 2.0505491 magnetization Broyden mixing: rms(total) = 0.23945E-03 rms(broyden)= 0.23903E-03 rms(prec ) = 0.29998E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9328 7.8253 4.7182 2.8883 2.3898 2.0852 1.6448 1.0705 1.0705 1.0312 1.0312 1.1494 1.1494 0.9997 0.9997 0.9963 0.9963 0.8118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3026.08680606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65835624 PAW double counting = 5689.22403471 -5627.77392855 entropy T*S EENTRO = 0.01724837 eigenvalues EBANDS = -563.13405341 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92763999 eV energy without entropy = -89.94488836 energy(sigma->0) = -89.93338945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.7835604E-05 (-0.1515705E-06) number of electron 50.0000127 magnetization augmentation part 2.0505491 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1056.53235751 -Hartree energ DENC = -3026.08612284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65831930 PAW double counting = 5689.07848832 -5627.62835755 entropy T*S EENTRO = 0.01724526 eigenvalues EBANDS = -563.13472901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92764782 eV energy without entropy = -89.94489308 energy(sigma->0) = -89.93339624 -------------------------------------------------------------------------------------------------------- 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 -79.5729 2 -79.5496 3 -79.7141 4 -79.9871 5 -93.0958 6 -93.0992 7 -93.1410 8 -92.6043 9 -39.6270 10 -39.6533 11 -39.5396 12 -39.5217 13 -39.7849 14 -39.6886 15 -39.5180 16 -39.1599 17 -39.4930 18 -44.2353 E-fermi : -5.6304 XC(G=0): -2.6164 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.5329 2.00000 2 -23.9818 2.00000 3 -23.6314 2.00000 4 -23.2570 2.00000 5 -14.2279 2.00000 6 -13.4323 2.00000 7 -12.8302 2.00000 8 -11.5152 2.00000 9 -10.4854 2.00000 10 -10.1158 2.00000 11 -9.4077 2.00000 12 -9.3085 2.00000 13 -8.9102 2.00000 14 -8.8387 2.00000 15 -8.3159 2.00000 16 -8.2242 2.00000 17 -7.9136 2.00000 18 -7.3076 2.00000 19 -7.1833 2.00000 20 -7.0358 2.00000 21 -6.8609 2.00000 22 -6.2393 2.00015 23 -6.1954 2.00048 24 -6.0140 2.02067 25 -5.7908 1.98118 26 -0.0168 0.00000 27 0.2262 0.00000 28 0.3800 0.00000 29 0.6440 0.00000 30 0.8896 0.00000 31 1.1939 0.00000 32 1.3152 0.00000 33 1.5110 0.00000 34 1.5975 0.00000 35 1.7061 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.5333 2.00000 2 -23.9824 2.00000 3 -23.6319 2.00000 4 -23.2575 2.00000 5 -14.2281 2.00000 6 -13.4327 2.00000 7 -12.8305 2.00000 8 -11.5159 2.00000 9 -10.4842 2.00000 10 -10.1168 2.00000 11 -9.4098 2.00000 12 -9.3086 2.00000 13 -8.9099 2.00000 14 -8.8385 2.00000 15 -8.3162 2.00000 16 -8.2250 2.00000 17 -7.9147 2.00000 18 -7.3082 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-.256E+02 0.342E+02 0.192E+02 -.305E-02 -.711E-03 -.831E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67759 2.26480 4.82129 0.169312 0.316627 -0.005752 5.21370 4.78401 4.00294 -0.034335 -0.244422 0.027952 3.30427 3.68321 6.67483 -0.174708 0.083387 0.159973 3.36782 6.10077 5.78120 0.104968 0.346255 -0.197848 3.30672 2.34221 5.72607 -0.007229 -0.051346 0.044637 5.87386 3.32445 4.38336 -0.030972 -0.027245 0.005378 2.77752 5.20155 7.00463 -0.109777 -0.432253 0.346136 5.21975 6.43390 4.04773 0.141908 0.373943 -0.135248 3.31325 1.18395 6.65069 -0.053725 -0.133891 -0.019493 2.12757 2.33345 4.80712 0.043349 0.028913 0.086576 6.54041 2.70527 3.19512 -0.105720 0.171373 0.074652 6.86652 3.47229 5.50955 -0.242099 0.049486 -0.172573 1.28950 5.27205 7.02864 -0.038540 -0.039010 0.054832 3.38800 5.63648 8.28606 -0.055690 -0.076733 0.100714 3.95658 7.24681 3.96715 0.039381 -0.186351 -0.223657 5.78769 6.84941 2.74854 0.531585 0.010500 -0.194195 6.00020 6.92196 5.22983 0.015089 -0.032083 -0.196578 3.08991 6.96859 5.44584 -0.192796 -0.157151 0.244493 ----------------------------------------------------------------------------------- total drift: 0.006286 0.015171 -0.000187 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.9276478248 eV energy without entropy= -89.9448930844 energy(sigma->0) = -89.93339624 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.240 2.961 0.006 4.207 2 1.231 2.974 0.004 4.210 3 1.234 2.980 0.005 4.218 4 1.242 2.977 0.009 4.229 5 0.673 0.957 0.306 1.935 6 0.668 0.941 0.296 1.905 7 0.674 0.971 0.311 1.956 8 0.680 0.961 0.212 1.853 9 0.153 0.001 0.000 0.154 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.150 0.001 0.000 0.150 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.154 0.001 0.000 0.154 16 0.154 0.001 0.000 0.155 17 0.150 0.001 0.000 0.150 18 0.150 0.006 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.15 26.04 total amount of memory used by VASP MPI-rank0 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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): 161.079 User time (sec): 160.191 System time (sec): 0.888 Elapsed time (sec): 161.244 Maximum memory used (kb): 888456. Average memory used (kb): N/A Minor page faults: 155141 Major page faults: 0 Voluntary context switches: 4017