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 05:12:51 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 0.465 0.255 0.477- 6 1.64 5 1.64 2 0.557 0.477 0.353- 6 1.64 8 1.65 3 0.325 0.376 0.673- 5 1.64 7 1.64 4 0.268 0.640 0.628- 18 0.97 7 1.65 5 0.327 0.251 0.567- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.598 0.336 0.427- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.256 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.538 0.640 0.362- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.327 0.124 0.644- 5 1.49 10 0.210 0.259 0.475- 5 1.49 11 0.667 0.250 0.327- 6 1.49 12 0.684 0.367 0.545- 6 1.49 13 0.110 0.494 0.751- 7 1.49 14 0.326 0.541 0.861- 7 1.49 15 0.401 0.677 0.318- 8 1.49 16 0.639 0.707 0.276- 8 1.49 17 0.557 0.685 0.504- 8 1.50 18 0.356 0.678 0.609- 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) 0.464727250 0.254813890 0.477098690 0.556611550 0.476733980 0.352501230 0.325044430 0.376432970 0.673058160 0.268250200 0.640306200 0.628075790 0.327256760 0.251141270 0.566785280 0.597770420 0.336138340 0.426931300 0.255929140 0.513122470 0.732968090 0.537751300 0.640076120 0.362276500 0.327015620 0.124208700 0.644185910 0.210356430 0.259496050 0.474622000 0.666729410 0.250169720 0.327362770 0.684164330 0.367149990 0.544638040 0.109536340 0.494155670 0.751006070 0.326318030 0.540877350 0.861336810 0.400603450 0.677493250 0.318208690 0.639227620 0.707295250 0.276313100 0.556833510 0.685175740 0.504348980 0.355960130 0.677730880 0.609340500 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) 0.46472725 0.25481389 0.47709869 0.55661155 0.47673398 0.35250123 0.32504443 0.37643297 0.67305816 0.26825020 0.64030620 0.62807579 0.32725676 0.25114127 0.56678528 0.59777042 0.33613834 0.42693130 0.25592914 0.51312247 0.73296809 0.53775130 0.64007612 0.36227650 0.32701562 0.12420870 0.64418591 0.21035643 0.25949605 0.47462200 0.66672941 0.25016972 0.32736277 0.68416433 0.36714999 0.54463804 0.10953634 0.49415567 0.75100607 0.32631803 0.54087735 0.86133681 0.40060345 0.67749325 0.31820869 0.63922762 0.70729525 0.27631310 0.55683351 0.68517574 0.50434898 0.35596013 0.67773088 0.60934050 position of ions in cartesian coordinates (Angst): 4.64727250 2.54813890 4.77098690 5.56611550 4.76733980 3.52501230 3.25044430 3.76432970 6.73058160 2.68250200 6.40306200 6.28075790 3.27256760 2.51141270 5.66785280 5.97770420 3.36138340 4.26931300 2.55929140 5.13122470 7.32968090 5.37751300 6.40076120 3.62276500 3.27015620 1.24208700 6.44185910 2.10356430 2.59496050 4.74622000 6.66729410 2.50169720 3.27362770 6.84164330 3.67149990 5.44638040 1.09536340 4.94155670 7.51006070 3.26318030 5.40877350 8.61336810 4.00603450 6.77493250 3.18208690 6.39227620 7.07295250 2.76313100 5.56833510 6.85175740 5.04348980 3.55960130 6.77730880 6.09340500 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1336 Maximum index for augmentation-charges 4058 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3654411E+03 (-0.1429695E+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 = 838.24395293 -Hartree energ DENC = -2633.11831673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83258283 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00096994 eigenvalues EBANDS = -272.24289923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.44110773 eV energy without entropy = 365.44013779 energy(sigma->0) = 365.44078442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3622885E+03 (-0.3493164E+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 = 838.24395293 -Hartree energ DENC = -2633.11831673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83258283 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00274600 eigenvalues EBANDS = -634.53322124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.15256179 eV energy without entropy = 3.14981578 energy(sigma->0) = 3.15164645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9873788E+02 (-0.9838838E+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 = 838.24395293 -Hartree energ DENC = -2633.11831673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83258283 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02296968 eigenvalues EBANDS = -733.29132525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.58531855 eV energy without entropy = -95.60828823 energy(sigma->0) = -95.59297511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4626553E+01 (-0.4615685E+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 = 838.24395293 -Hartree energ DENC = -2633.11831673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83258283 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03051926 eigenvalues EBANDS = -737.92542794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21187167 eV energy without entropy = -100.24239092 energy(sigma->0) = -100.22204475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9336878E-01 (-0.9331768E-01) number of electron 49.9999924 magnetization augmentation part 2.6723106 magnetization Broyden mixing: rms(total) = 0.22196E+01 rms(broyden)= 0.22186E+01 rms(prec ) = 0.27296E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2633.11831673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83258283 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03010705 eigenvalues EBANDS = -738.01838451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30524044 eV energy without entropy = -100.33534749 energy(sigma->0) = -100.31527613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8624522E+01 (-0.3100672E+01) number of electron 49.9999935 magnetization augmentation part 2.1085820 magnetization Broyden mixing: rms(total) = 0.11643E+01 rms(broyden)= 0.11639E+01 rms(prec ) = 0.12963E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1675 1.1675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2736.00629988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60081266 PAW double counting = 3102.20730998 -3040.61852079 entropy T*S EENTRO = 0.02570632 eigenvalues EBANDS = -631.76883104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68071862 eV energy without entropy = -91.70642494 energy(sigma->0) = -91.68928739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7984078E+00 (-0.1832397E+00) number of electron 49.9999936 magnetization augmentation part 2.0218927 magnetization Broyden mixing: rms(total) = 0.48384E+00 rms(broyden)= 0.48377E+00 rms(prec ) = 0.58870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2642 1.1421 1.3863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2762.02275021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68395013 PAW double counting = 4718.12580837 -4656.64563389 entropy T*S EENTRO = 0.02436210 eigenvalues EBANDS = -606.92715141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88231079 eV energy without entropy = -90.90667289 energy(sigma->0) = -90.89043149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3742975E+00 (-0.5501113E-01) number of electron 49.9999936 magnetization augmentation part 2.0448088 magnetization Broyden mixing: rms(total) = 0.16711E+00 rms(broyden)= 0.16710E+00 rms(prec ) = 0.22618E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 2.1999 1.1020 1.1020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2776.84431349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92083926 PAW double counting = 5433.49018061 -5372.01051807 entropy T*S EENTRO = 0.02180224 eigenvalues EBANDS = -592.96510791 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50801324 eV energy without entropy = -90.52981548 energy(sigma->0) = -90.51528065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8220044E-01 (-0.1314312E-01) number of electron 49.9999936 magnetization augmentation part 2.0481888 magnetization Broyden mixing: rms(total) = 0.42299E-01 rms(broyden)= 0.42277E-01 rms(prec ) = 0.83210E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5296 2.3879 1.1100 1.1100 1.5106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2792.55426467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94050300 PAW double counting = 5736.79382073 -5675.36921640 entropy T*S EENTRO = 0.02059114 eigenvalues EBANDS = -578.13635073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42581280 eV energy without entropy = -90.44640394 energy(sigma->0) = -90.43267652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4519554E-02 (-0.4721548E-02) number of electron 49.9999937 magnetization augmentation part 2.0372178 magnetization Broyden mixing: rms(total) = 0.32428E-01 rms(broyden)= 0.32413E-01 rms(prec ) = 0.54132E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5427 2.2561 2.2561 0.9319 1.1347 1.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2801.09591707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30869273 PAW double counting = 5773.93901742 -5712.52985628 entropy T*S EENTRO = 0.01978160 eigenvalues EBANDS = -569.94211577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42129325 eV energy without entropy = -90.44107484 energy(sigma->0) = -90.42788711 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4257893E-02 (-0.8538125E-03) number of electron 49.9999936 magnetization augmentation part 2.0413557 magnetization Broyden mixing: rms(total) = 0.11555E-01 rms(broyden)= 0.11552E-01 rms(prec ) = 0.30450E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5476 2.6569 1.9793 1.0038 1.2316 1.2071 1.2071 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2801.65149695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23240783 PAW double counting = 5714.70447864 -5653.25896217 entropy T*S EENTRO = 0.01958221 eigenvalues EBANDS = -569.35066483 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42555114 eV energy without entropy = -90.44513335 energy(sigma->0) = -90.43207854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3158391E-02 (-0.6191741E-03) number of electron 49.9999936 magnetization augmentation part 2.0442835 magnetization Broyden mixing: rms(total) = 0.13035E-01 rms(broyden)= 0.13028E-01 rms(prec ) = 0.23011E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5111 2.6153 2.6153 0.9564 1.1358 1.1358 1.0597 1.0597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2804.30526199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32172482 PAW double counting = 5720.61706707 -5659.16354325 entropy T*S EENTRO = 0.01921883 eigenvalues EBANDS = -566.79701914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42870953 eV energy without entropy = -90.44792836 energy(sigma->0) = -90.43511581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2539745E-02 (-0.1593336E-03) number of electron 49.9999936 magnetization augmentation part 2.0422555 magnetization Broyden mixing: rms(total) = 0.77056E-02 rms(broyden)= 0.77038E-02 rms(prec ) = 0.14606E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6378 3.2534 2.5801 1.9367 0.9310 1.0910 1.0910 1.1095 1.1095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2805.28988472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31972081 PAW double counting = 5705.65938236 -5644.20394463 entropy T*S EENTRO = 0.01907730 eigenvalues EBANDS = -565.81470452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43124928 eV energy without entropy = -90.45032657 energy(sigma->0) = -90.43760837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3305401E-02 (-0.1600243E-03) number of electron 49.9999936 magnetization augmentation part 2.0408652 magnetization Broyden mixing: rms(total) = 0.74919E-02 rms(broyden)= 0.74887E-02 rms(prec ) = 0.10646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6991 4.2960 2.4229 2.4229 1.1587 1.1587 1.0408 0.8795 0.9562 0.9562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2806.75621095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35674532 PAW double counting = 5714.98749651 -5653.53178621 entropy T*S EENTRO = 0.01884342 eigenvalues EBANDS = -564.38874688 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43455468 eV energy without entropy = -90.45339810 energy(sigma->0) = -90.44083582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1412492E-02 (-0.2730144E-04) number of electron 49.9999936 magnetization augmentation part 2.0402146 magnetization Broyden mixing: rms(total) = 0.56149E-02 rms(broyden)= 0.56142E-02 rms(prec ) = 0.79252E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7097 4.7646 2.4943 2.4943 1.0663 1.0663 1.1162 1.1162 1.0952 0.9420 0.9420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2807.20485965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36879364 PAW double counting = 5716.86811159 -5655.41410864 entropy T*S EENTRO = 0.01875387 eigenvalues EBANDS = -563.95176210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43596717 eV energy without entropy = -90.45472104 energy(sigma->0) = -90.44221846 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1381562E-02 (-0.1183465E-03) number of electron 49.9999936 magnetization augmentation part 2.0425161 magnetization Broyden mixing: rms(total) = 0.40647E-02 rms(broyden)= 0.40583E-02 rms(prec ) = 0.56523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8159 5.7301 2.6973 2.6973 1.7085 1.0401 1.0401 1.1018 1.1018 0.9967 0.9967 0.8640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2807.08741625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35235299 PAW double counting = 5710.60406517 -5649.14591742 entropy T*S EENTRO = 0.01880482 eigenvalues EBANDS = -564.05834215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43734873 eV energy without entropy = -90.45615355 energy(sigma->0) = -90.44361700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.8072581E-03 (-0.1589711E-04) number of electron 49.9999936 magnetization augmentation part 2.0423244 magnetization Broyden mixing: rms(total) = 0.34341E-02 rms(broyden)= 0.34339E-02 rms(prec ) = 0.42712E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8254 6.2571 2.9214 2.2705 2.2705 1.0148 1.0148 1.1030 1.1030 1.0508 1.0508 0.9721 0.8758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2807.17904809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35245308 PAW double counting = 5711.70669626 -5650.24999208 entropy T*S EENTRO = 0.01880874 eigenvalues EBANDS = -563.96617802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43815599 eV energy without entropy = -90.45696472 energy(sigma->0) = -90.44442557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2777348E-03 (-0.4990886E-05) number of electron 49.9999936 magnetization augmentation part 2.0423588 magnetization Broyden mixing: rms(total) = 0.24199E-02 rms(broyden)= 0.24197E-02 rms(prec ) = 0.30773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9503 6.9927 3.6218 2.5671 2.1423 1.7739 1.0731 1.0731 1.1254 1.1254 1.0371 1.0371 0.8926 0.8926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2807.11168813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34693040 PAW double counting = 5711.45821934 -5650.00053923 entropy T*S EENTRO = 0.01876548 eigenvalues EBANDS = -564.02922571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43843372 eV energy without entropy = -90.45719920 energy(sigma->0) = -90.44468888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.2396950E-03 (-0.1333113E-04) number of electron 49.9999936 magnetization augmentation part 2.0414858 magnetization Broyden mixing: rms(total) = 0.91446E-03 rms(broyden)= 0.91156E-03 rms(prec ) = 0.11445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8976 7.1199 3.9344 2.5984 2.1504 1.6189 1.0568 1.0568 1.0876 1.0876 1.1305 1.1305 0.9629 0.8591 0.7720 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2807.19326863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35222851 PAW double counting = 5716.41680763 -5654.96033889 entropy T*S EENTRO = 0.01872183 eigenvalues EBANDS = -563.95192799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43867342 eV energy without entropy = -90.45739525 energy(sigma->0) = -90.44491403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.2545619E-04 (-0.1896240E-05) number of electron 49.9999936 magnetization augmentation part 2.0415486 magnetization Broyden mixing: rms(total) = 0.96282E-03 rms(broyden)= 0.96268E-03 rms(prec ) = 0.11722E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8676 7.2764 3.9298 2.6319 2.0900 1.7989 1.1007 1.1007 1.1611 1.1611 1.1692 1.1692 0.9738 0.8568 0.7974 0.7974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2807.17876506 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35130428 PAW double counting = 5715.53456873 -5654.07789756 entropy T*S EENTRO = 0.01873768 eigenvalues EBANDS = -563.96575107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43869887 eV energy without entropy = -90.45743655 energy(sigma->0) = -90.44494477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3907790E-04 (-0.7698954E-06) number of electron 49.9999936 magnetization augmentation part 2.0415828 magnetization Broyden mixing: rms(total) = 0.81351E-03 rms(broyden)= 0.81341E-03 rms(prec ) = 0.10258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8852 7.4598 4.1812 2.5247 2.5247 2.0725 1.1043 1.1043 1.0550 1.0550 1.2809 1.1409 1.1409 0.9040 0.9040 0.9055 0.8058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2807.17945269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35167642 PAW double counting = 5714.72450469 -5653.26800366 entropy T*S EENTRO = 0.01875687 eigenvalues EBANDS = -563.96532371 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43873795 eV energy without entropy = -90.45749482 energy(sigma->0) = -90.44499024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.2155338E-04 (-0.4989821E-06) number of electron 49.9999936 magnetization augmentation part 2.0415831 magnetization Broyden mixing: rms(total) = 0.45975E-03 rms(broyden)= 0.45967E-03 rms(prec ) = 0.58208E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8959 7.6240 4.5262 2.7394 2.7394 2.1434 1.4802 1.0975 1.0975 1.1150 1.1150 1.1063 1.1063 0.9394 0.9394 0.8653 0.8653 0.7312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2807.16557042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35102686 PAW double counting = 5714.00422055 -5652.54759313 entropy T*S EENTRO = 0.01875349 eigenvalues EBANDS = -563.97870098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43875951 eV energy without entropy = -90.45751300 energy(sigma->0) = -90.44501067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.5468535E-05 (-0.9595451E-06) number of electron 49.9999936 magnetization augmentation part 2.0415831 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.24395293 -Hartree energ DENC = -2807.15623677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35050499 PAW double counting = 5713.81516135 -5652.35830680 entropy T*S EENTRO = 0.01874281 eigenvalues EBANDS = -563.98773468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43876497 eV energy without entropy = -90.45750779 energy(sigma->0) = -90.44501258 -------------------------------------------------------------------------------------------------------- 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 -79.7096 2 -79.7410 3 -79.6682 4 -79.5742 5 -93.1422 6 -93.1366 7 -92.9485 8 -92.9152 9 -39.6682 10 -39.6750 11 -39.6661 12 -39.6481 13 -39.5941 14 -39.5375 15 -39.8301 16 -39.8439 17 -39.9597 18 -43.8595 E-fermi : -5.8243 XC(G=0): -2.6590 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1980 2.00000 2 -24.0017 2.00000 3 -23.6736 2.00000 4 -23.3531 2.00000 5 -14.1263 2.00000 6 -13.4084 2.00000 7 -12.6503 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0.197E+02 0.909E+01 0.235E+02 -.934E-03 0.223E-02 0.303E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64727 2.54814 4.77099 -0.079540 -0.029801 0.029975 5.56612 4.76734 3.52501 -0.001803 0.013116 0.001625 3.25044 3.76433 6.73058 0.004280 -0.140240 -0.069662 2.68250 6.40306 6.28076 -0.010369 -0.019830 0.004943 3.27257 2.51141 5.66785 0.030531 0.062992 0.041360 5.97770 3.36138 4.26931 0.048428 0.037890 -0.020967 2.55929 5.13122 7.32968 -0.025487 0.100214 0.014517 5.37751 6.40076 3.62277 0.042408 -0.047227 0.003198 3.27016 1.24209 6.44186 0.002463 -0.004480 -0.009147 2.10356 2.59496 4.74622 0.010835 0.010940 0.014210 6.66729 2.50170 3.27363 -0.006942 0.021306 0.015481 6.84164 3.67150 5.44638 -0.016023 -0.002972 -0.018762 1.09536 4.94156 7.51006 0.032001 -0.011063 -0.014416 3.26318 5.40877 8.61337 -0.009482 0.003973 -0.017758 4.00603 6.77493 3.18209 -0.015067 -0.010417 -0.016420 6.39228 7.07295 2.76313 0.001970 0.004517 0.016868 5.56834 6.85176 5.04349 -0.022752 0.008681 -0.011499 3.55960 6.77731 6.09341 0.014549 0.002403 0.036454 ----------------------------------------------------------------------------------- total drift: 0.003668 -0.005244 0.011728 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4387649736 eV energy without entropy= -90.4575077872 energy(sigma->0) = -90.44501258 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.978 0.005 4.218 2 1.233 2.974 0.005 4.212 3 1.235 2.976 0.005 4.215 4 1.245 2.945 0.010 4.200 5 0.670 0.955 0.306 1.932 6 0.670 0.957 0.309 1.935 7 0.674 0.960 0.300 1.935 8 0.687 0.977 0.204 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.14 26.05 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 162.219 User time (sec): 161.271 System time (sec): 0.948 Elapsed time (sec): 162.411 Maximum memory used (kb): 893276. Average memory used (kb): N/A Minor page faults: 164018 Major page faults: 0 Voluntary context switches: 4589