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 06:11:56 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 0.464 0.256 0.478- 6 1.64 5 1.64 2 0.556 0.477 0.351- 6 1.64 8 1.65 3 0.324 0.375 0.676- 5 1.64 7 1.65 4 0.269 0.638 0.627- 18 0.97 7 1.65 5 0.327 0.251 0.568- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.597 0.337 0.427- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.255 0.513 0.733- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.539 0.640 0.361- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.329 0.123 0.644- 5 1.48 10 0.210 0.259 0.477- 5 1.49 11 0.666 0.250 0.328- 6 1.48 12 0.684 0.368 0.543- 6 1.49 13 0.109 0.494 0.751- 7 1.48 14 0.324 0.542 0.862- 7 1.49 15 0.403 0.679 0.314- 8 1.49 16 0.642 0.707 0.277- 8 1.49 17 0.555 0.685 0.503- 8 1.50 18 0.357 0.676 0.611- 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) 0.463855070 0.256484950 0.477800600 0.556411520 0.476907570 0.351092150 0.323593310 0.374603870 0.676123170 0.269102820 0.638463000 0.627055290 0.327325160 0.251005170 0.568362700 0.596988280 0.336895300 0.426538220 0.254955780 0.512830730 0.733332220 0.539015830 0.640265290 0.360927070 0.328599540 0.123320620 0.644150280 0.210240750 0.259447300 0.476785370 0.665711990 0.250384440 0.327782220 0.683779780 0.368475400 0.543368570 0.108658440 0.494214380 0.750717990 0.324267360 0.541912310 0.861669730 0.402991280 0.678543860 0.314063030 0.642391160 0.707326260 0.277228530 0.555060140 0.685089840 0.503411930 0.357137700 0.676347530 0.610648790 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) 0.46385507 0.25648495 0.47780060 0.55641152 0.47690757 0.35109215 0.32359331 0.37460387 0.67612317 0.26910282 0.63846300 0.62705529 0.32732516 0.25100517 0.56836270 0.59698828 0.33689530 0.42653822 0.25495578 0.51283073 0.73333222 0.53901583 0.64026529 0.36092707 0.32859954 0.12332062 0.64415028 0.21024075 0.25944730 0.47678537 0.66571199 0.25038444 0.32778222 0.68377978 0.36847540 0.54336857 0.10865844 0.49421438 0.75071799 0.32426736 0.54191231 0.86166973 0.40299128 0.67854386 0.31406303 0.64239116 0.70732626 0.27722853 0.55506014 0.68508984 0.50341193 0.35713770 0.67634753 0.61064879 position of ions in cartesian coordinates (Angst): 4.63855070 2.56484950 4.77800600 5.56411520 4.76907570 3.51092150 3.23593310 3.74603870 6.76123170 2.69102820 6.38463000 6.27055290 3.27325160 2.51005170 5.68362700 5.96988280 3.36895300 4.26538220 2.54955780 5.12830730 7.33332220 5.39015830 6.40265290 3.60927070 3.28599540 1.23320620 6.44150280 2.10240750 2.59447300 4.76785370 6.65711990 2.50384440 3.27782220 6.83779780 3.68475400 5.43368570 1.08658440 4.94214380 7.50717990 3.24267360 5.41912310 8.61669730 4.02991280 6.78543860 3.14063030 6.42391160 7.07326260 2.77228530 5.55060140 6.85089840 5.03411930 3.57137700 6.76347530 6.10648790 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1335 Maximum index for augmentation-charges 4065 (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) : 0.3657765E+03 (-0.1430025E+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 = 838.12431624 -Hartree energ DENC = -2632.37117097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86272137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00127132 eigenvalues EBANDS = -272.56541526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.77654069 eV energy without entropy = 365.77526937 energy(sigma->0) = 365.77611691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3625454E+03 (-0.3495382E+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 = 838.12431624 -Hartree energ DENC = -2632.37117097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86272137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00199966 eigenvalues EBANDS = -635.11158300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.23110128 eV energy without entropy = 3.22910163 energy(sigma->0) = 3.23043473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9866757E+02 (-0.9832321E+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 = 838.12431624 -Hartree energ DENC = -2632.37117097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86272137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02112870 eigenvalues EBANDS = -733.79828176 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.43646844 eV energy without entropy = -95.45759714 energy(sigma->0) = -95.44351134 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4798453E+01 (-0.4786731E+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 = 838.12431624 -Hartree energ DENC = -2632.37117097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86272137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03121190 eigenvalues EBANDS = -738.60681811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23492158 eV energy without entropy = -100.26613349 energy(sigma->0) = -100.24532555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9574599E-01 (-0.9569597E-01) number of electron 49.9999916 magnetization augmentation part 2.6721390 magnetization Broyden mixing: rms(total) = 0.22237E+01 rms(broyden)= 0.22227E+01 rms(prec ) = 0.27334E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2632.37117097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86272137 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03077182 eigenvalues EBANDS = -738.70212402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33066757 eV energy without entropy = -100.36143939 energy(sigma->0) = -100.34092484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8635795E+01 (-0.3091155E+01) number of electron 49.9999927 magnetization augmentation part 2.1095229 magnetization Broyden mixing: rms(total) = 0.11683E+01 rms(broyden)= 0.11679E+01 rms(prec ) = 0.13006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1698 1.1698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2735.31422157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63663845 PAW double counting = 3108.46701136 -3046.88225721 entropy T*S EENTRO = 0.02468757 eigenvalues EBANDS = -632.38619841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69487237 eV energy without entropy = -91.71955994 energy(sigma->0) = -91.70310156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8080992E+00 (-0.1831876E+00) number of electron 49.9999929 magnetization augmentation part 2.0225006 magnetization Broyden mixing: rms(total) = 0.48407E+00 rms(broyden)= 0.48400E+00 rms(prec ) = 0.58903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2651 1.1412 1.3890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2761.50168479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.73396009 PAW double counting = 4738.59741686 -4677.12474123 entropy T*S EENTRO = 0.02257787 eigenvalues EBANDS = -607.37376938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88677314 eV energy without entropy = -90.90935101 energy(sigma->0) = -90.89429910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3759239E+00 (-0.5533869E-01) number of electron 49.9999928 magnetization augmentation part 2.0455471 magnetization Broyden mixing: rms(total) = 0.16697E+00 rms(broyden)= 0.16696E+00 rms(prec ) = 0.22607E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.2027 1.1022 1.1022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2776.35252625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97369203 PAW double counting = 5458.84171631 -5397.37089158 entropy T*S EENTRO = 0.02014778 eigenvalues EBANDS = -593.38245502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51084929 eV energy without entropy = -90.53099707 energy(sigma->0) = -90.51756522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8221373E-01 (-0.1327204E-01) number of electron 49.9999929 magnetization augmentation part 2.0489584 magnetization Broyden mixing: rms(total) = 0.42291E-01 rms(broyden)= 0.42269E-01 rms(prec ) = 0.83285E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5338 2.3896 1.1100 1.1100 1.5255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2792.10888795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99694734 PAW double counting = 5766.08768759 -5704.67247315 entropy T*S EENTRO = 0.01907214 eigenvalues EBANDS = -578.51044895 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42863556 eV energy without entropy = -90.44770769 energy(sigma->0) = -90.43499293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4491768E-02 (-0.4723137E-02) number of electron 49.9999929 magnetization augmentation part 2.0378408 magnetization Broyden mixing: rms(total) = 0.32273E-01 rms(broyden)= 0.32259E-01 rms(prec ) = 0.53787E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5505 2.2831 2.2831 0.9255 1.1305 1.1305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2800.80732188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36990073 PAW double counting = 5804.09800751 -5742.69809669 entropy T*S EENTRO = 0.01839121 eigenvalues EBANDS = -570.16449210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42414379 eV energy without entropy = -90.44253499 energy(sigma->0) = -90.43027419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4104029E-02 (-0.7920232E-03) number of electron 49.9999929 magnetization augmentation part 2.0414183 magnetization Broyden mixing: rms(total) = 0.12006E-01 rms(broyden)= 0.12004E-01 rms(prec ) = 0.30477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 2.6616 1.9614 1.0050 1.2345 1.2212 1.2212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2801.41230931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29770711 PAW double counting = 5746.16482643 -5684.72928877 entropy T*S EENTRO = 0.01806552 eigenvalues EBANDS = -569.52671623 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42824782 eV energy without entropy = -90.44631334 energy(sigma->0) = -90.43426966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3370828E-02 (-0.6500202E-03) number of electron 49.9999929 magnetization augmentation part 2.0451398 magnetization Broyden mixing: rms(total) = 0.13221E-01 rms(broyden)= 0.13212E-01 rms(prec ) = 0.23083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5085 2.6042 2.6042 0.9527 1.1256 1.1256 1.0735 1.0735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2803.90294707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37776437 PAW double counting = 5749.44086844 -5687.99543368 entropy T*S EENTRO = 0.01764929 eigenvalues EBANDS = -567.12898744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43161864 eV energy without entropy = -90.44926794 energy(sigma->0) = -90.43750174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2432387E-02 (-0.1630316E-03) number of electron 49.9999929 magnetization augmentation part 2.0431021 magnetization Broyden mixing: rms(total) = 0.75106E-02 rms(broyden)= 0.75088E-02 rms(prec ) = 0.14530E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6310 3.2380 2.5737 1.9268 0.9270 1.0875 1.0875 1.1038 1.1038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2804.85961719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37529267 PAW double counting = 5734.67305210 -5673.22653446 entropy T*S EENTRO = 0.01757258 eigenvalues EBANDS = -566.17328416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43405103 eV energy without entropy = -90.45162361 energy(sigma->0) = -90.43990856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3196076E-02 (-0.1482592E-03) number of electron 49.9999929 magnetization augmentation part 2.0417243 magnetization Broyden mixing: rms(total) = 0.69692E-02 rms(broyden)= 0.69660E-02 rms(prec ) = 0.10184E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7021 4.3346 2.4197 2.4197 1.1523 1.1523 1.0527 0.8805 0.9535 0.9535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2806.28505004 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40968457 PAW double counting = 5743.17148660 -5681.72490252 entropy T*S EENTRO = 0.01737409 eigenvalues EBANDS = -564.78530723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43724711 eV energy without entropy = -90.45462120 energy(sigma->0) = -90.44303847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1589567E-02 (-0.2950999E-04) number of electron 49.9999929 magnetization augmentation part 2.0409024 magnetization Broyden mixing: rms(total) = 0.55326E-02 rms(broyden)= 0.55317E-02 rms(prec ) = 0.78303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7205 4.8504 2.5002 2.5002 1.0655 1.0655 1.1492 1.1122 1.1122 0.9246 0.9246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2806.78345242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42374640 PAW double counting = 5746.38722297 -5684.94272012 entropy T*S EENTRO = 0.01726583 eigenvalues EBANDS = -564.30036677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43883667 eV energy without entropy = -90.45610250 energy(sigma->0) = -90.44459195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1382820E-02 (-0.1107813E-03) number of electron 49.9999929 magnetization augmentation part 2.0431650 magnetization Broyden mixing: rms(total) = 0.38612E-02 rms(broyden)= 0.38551E-02 rms(prec ) = 0.53977E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8370 5.9048 2.8366 2.5900 1.7774 1.0267 1.0267 1.1125 1.1125 0.9777 0.9777 0.8649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2806.68269735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40792791 PAW double counting = 5740.05062283 -5678.60172830 entropy T*S EENTRO = 0.01725749 eigenvalues EBANDS = -564.39106951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44021949 eV energy without entropy = -90.45747698 energy(sigma->0) = -90.44597199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8147809E-03 (-0.1439340E-04) number of electron 49.9999929 magnetization augmentation part 2.0431002 magnetization Broyden mixing: rms(total) = 0.33611E-02 rms(broyden)= 0.33609E-02 rms(prec ) = 0.41927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8652 6.4368 3.0533 2.3267 2.3267 1.0286 1.0286 1.1320 1.1320 1.0221 1.0221 0.9930 0.8806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2806.74051071 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40628405 PAW double counting = 5740.96584257 -5679.51787202 entropy T*S EENTRO = 0.01727407 eigenvalues EBANDS = -564.33151966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44103427 eV energy without entropy = -90.45830834 energy(sigma->0) = -90.44679230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3259506E-03 (-0.8336692E-05) number of electron 49.9999929 magnetization augmentation part 2.0430344 magnetization Broyden mixing: rms(total) = 0.18692E-02 rms(broyden)= 0.18687E-02 rms(prec ) = 0.23811E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9496 6.9969 3.5689 2.5148 2.2934 1.7876 1.0634 1.0634 1.1349 1.1349 1.0079 1.0079 0.8851 0.8851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2806.68700613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40158174 PAW double counting = 5741.46136913 -5680.01259717 entropy T*S EENTRO = 0.01724973 eigenvalues EBANDS = -564.38142496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44136023 eV energy without entropy = -90.45860996 energy(sigma->0) = -90.44711014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.1815715E-03 (-0.1001842E-04) number of electron 49.9999929 magnetization augmentation part 2.0422093 magnetization Broyden mixing: rms(total) = 0.10074E-02 rms(broyden)= 0.10054E-02 rms(prec ) = 0.12568E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9269 7.2281 4.0409 2.6404 2.1212 1.8256 1.0509 1.0509 1.1073 1.1073 1.1034 1.1034 0.9778 0.8464 0.7735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2806.76251596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40702935 PAW double counting = 5745.73230898 -5684.28482739 entropy T*S EENTRO = 0.01723568 eigenvalues EBANDS = -564.31023989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44154180 eV energy without entropy = -90.45877748 energy(sigma->0) = -90.44728702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2729768E-04 (-0.9338926E-06) number of electron 49.9999929 magnetization augmentation part 2.0422370 magnetization Broyden mixing: rms(total) = 0.99700E-03 rms(broyden)= 0.99690E-03 rms(prec ) = 0.12072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9100 7.3685 4.0327 2.6197 2.1116 2.1116 1.0908 1.0908 1.1559 1.1559 1.1942 1.1942 0.9880 0.8827 0.8264 0.8264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2806.75067104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40636696 PAW double counting = 5745.12216330 -5683.67460374 entropy T*S EENTRO = 0.01724762 eigenvalues EBANDS = -564.32153962 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44156909 eV energy without entropy = -90.45881671 energy(sigma->0) = -90.44731830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3797090E-04 (-0.7672918E-06) number of electron 49.9999929 magnetization augmentation part 2.0423061 magnetization Broyden mixing: rms(total) = 0.69991E-03 rms(broyden)= 0.69982E-03 rms(prec ) = 0.88395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9088 7.5125 4.2491 2.6496 2.6496 2.0847 1.0888 1.0888 1.0705 1.0705 1.2893 1.1443 1.1443 0.8972 0.8972 0.9047 0.8006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2806.74172642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40616563 PAW double counting = 5743.85156845 -5682.40403328 entropy T*S EENTRO = 0.01725946 eigenvalues EBANDS = -564.33030833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44160707 eV energy without entropy = -90.45886652 energy(sigma->0) = -90.44736022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1116278E-04 (-0.5378881E-06) number of electron 49.9999929 magnetization augmentation part 2.0423747 magnetization Broyden mixing: rms(total) = 0.27664E-03 rms(broyden)= 0.27642E-03 rms(prec ) = 0.34723E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9191 7.6579 4.6354 2.8591 2.7065 2.0624 1.5939 1.1588 1.1588 1.0935 1.0935 1.1284 1.1284 0.9204 0.9204 0.8857 0.8857 0.7357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2806.72852297 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40543240 PAW double counting = 5743.30607857 -5681.85835048 entropy T*S EENTRO = 0.01725042 eigenvalues EBANDS = -564.34297361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44161823 eV energy without entropy = -90.45886865 energy(sigma->0) = -90.44736837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.3783795E-05 (-0.5125707E-06) number of electron 49.9999929 magnetization augmentation part 2.0423747 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 838.12431624 -Hartree energ DENC = -2806.72275959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40505857 PAW double counting = 5743.21619734 -5681.76832648 entropy T*S EENTRO = 0.01724224 eigenvalues EBANDS = -564.34850153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44162201 eV energy without entropy = -90.45886425 energy(sigma->0) = -90.44736942 -------------------------------------------------------------------------------------------------------- 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 -79.7110 2 -79.7503 3 -79.6637 4 -79.6011 5 -93.1107 6 -93.1247 7 -92.9533 8 -92.9111 9 -39.6486 10 -39.6437 11 -39.6726 12 -39.6530 13 -39.6162 14 -39.5625 15 -39.8082 16 -39.8497 17 -39.9656 18 -43.8757 E-fermi : -5.8165 XC(G=0): -2.6580 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2092 2.00000 2 -24.0216 2.00000 3 -23.6894 2.00000 4 -23.3623 2.00000 5 -14.1327 2.00000 6 -13.4120 2.00000 7 -12.6590 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0.201E+02 0.947E+01 0.240E+02 -.821E-03 0.142E-02 0.189E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.63855 2.56485 4.77801 -0.001550 -0.003868 -0.001832 5.56412 4.76908 3.51092 -0.002630 0.028130 -0.017135 3.23593 3.74604 6.76123 0.018354 -0.045038 -0.009044 2.69103 6.38463 6.27055 0.009063 0.019348 -0.020434 3.27325 2.51005 5.68363 -0.023235 -0.000866 0.010924 5.96988 3.36895 4.26538 0.032281 0.008448 -0.006559 2.54956 5.12831 7.33332 -0.002632 0.015933 0.007113 5.39016 6.40265 3.60927 -0.023921 0.008114 -0.009556 3.28600 1.23321 6.44150 0.002249 -0.030161 0.012214 2.10241 2.59447 4.76785 -0.024461 0.006065 -0.004590 6.65712 2.50384 3.27782 0.006448 -0.024308 -0.026210 6.83780 3.68475 5.43369 0.010136 0.010146 0.035836 1.08658 4.94214 7.50718 -0.009020 -0.002096 -0.020527 3.24267 5.41912 8.61670 0.014665 0.015485 0.025847 4.02991 6.78544 3.14063 -0.006932 -0.005997 -0.014832 6.42391 7.07326 2.77229 0.017335 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2.945 0.010 4.201 5 0.671 0.959 0.309 1.939 6 0.671 0.960 0.310 1.941 7 0.675 0.962 0.301 1.938 8 0.687 0.978 0.205 1.869 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 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 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 162.323 User time (sec): 161.459 System time (sec): 0.864 Elapsed time (sec): 162.511 Maximum memory used (kb): 888716. Average memory used (kb): N/A Minor page faults: 109136 Major page faults: 0 Voluntary context switches: 4884