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 06:20:23 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 0.474 0.248 0.492- 5 1.63 6 1.65 2 0.567 0.502 0.505- 8 1.65 6 1.66 3 0.275 0.365 0.636- 7 1.64 5 1.64 4 0.179 0.601 0.528- 18 0.96 7 1.67 5 0.328 0.229 0.560- 9 1.48 10 1.50 1 1.63 3 1.64 6 0.605 0.345 0.469- 12 1.47 11 1.49 1 1.65 2 1.66 7 0.240 0.523 0.662- 14 1.47 13 1.50 3 1.64 4 1.67 8 0.570 0.657 0.446- 17 1.48 16 1.50 15 1.52 2 1.65 9 0.337 0.120 0.660- 5 1.48 10 0.228 0.185 0.457- 5 1.50 11 0.646 0.337 0.326- 6 1.49 12 0.711 0.300 0.561- 6 1.47 13 0.136 0.524 0.769- 7 1.50 14 0.365 0.595 0.693- 7 1.47 15 0.491 0.741 0.545- 8 1.52 16 0.500 0.658 0.313- 8 1.50 17 0.708 0.707 0.434- 8 1.48 18 0.251 0.636 0.474- 4 0.96 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) 0.473793310 0.248386800 0.491775890 0.566719200 0.502369110 0.504945760 0.275155700 0.364714490 0.636150300 0.178770510 0.600525810 0.527772160 0.327635600 0.228766140 0.560413530 0.605303220 0.345162630 0.469470660 0.240376010 0.522798600 0.661629190 0.569567210 0.656995610 0.446178660 0.337360460 0.120005020 0.659871590 0.228027670 0.185418300 0.457314240 0.645982810 0.336955400 0.326455410 0.711445200 0.299731700 0.560984160 0.135520130 0.523966830 0.768656660 0.365077790 0.594575040 0.693353190 0.490903010 0.740802120 0.545327000 0.500127710 0.658218050 0.313153530 0.707796790 0.707018490 0.433539620 0.250523640 0.636107870 0.474066640 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) 0.47379331 0.24838680 0.49177589 0.56671920 0.50236911 0.50494576 0.27515570 0.36471449 0.63615030 0.17877051 0.60052581 0.52777216 0.32763560 0.22876614 0.56041353 0.60530322 0.34516263 0.46947066 0.24037601 0.52279860 0.66162919 0.56956721 0.65699561 0.44617866 0.33736046 0.12000502 0.65987159 0.22802767 0.18541830 0.45731424 0.64598281 0.33695540 0.32645541 0.71144520 0.29973170 0.56098416 0.13552013 0.52396683 0.76865666 0.36507779 0.59457504 0.69335319 0.49090301 0.74080212 0.54532700 0.50012771 0.65821805 0.31315353 0.70779679 0.70701849 0.43353962 0.25052364 0.63610787 0.47406664 position of ions in cartesian coordinates (Angst): 4.73793310 2.48386800 4.91775890 5.66719200 5.02369110 5.04945760 2.75155700 3.64714490 6.36150300 1.78770510 6.00525810 5.27772160 3.27635600 2.28766140 5.60413530 6.05303220 3.45162630 4.69470660 2.40376010 5.22798600 6.61629190 5.69567210 6.56995610 4.46178660 3.37360460 1.20005020 6.59871590 2.28027670 1.85418300 4.57314240 6.45982810 3.36955400 3.26455410 7.11445200 2.99731700 5.60984160 1.35520130 5.23966830 7.68656660 3.65077790 5.94575040 6.93353190 4.90903010 7.40802120 5.45327000 5.00127710 6.58218050 3.13153530 7.07796790 7.07018490 4.33539620 2.50523640 6.36107870 4.74066640 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1346 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) : 0.3679378E+03 (-0.1430309E+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 = 922.33258138 -Hartree energ DENC = -2717.11880320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92653790 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00397331 eigenvalues EBANDS = -269.92332566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.93783510 eV energy without entropy = 367.94180841 energy(sigma->0) = 367.93915954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.3647037E+03 (-0.3514202E+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 = 922.33258138 -Hartree energ DENC = -2717.11880320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92653790 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00741396 eigenvalues EBANDS = -634.63844738 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.23410065 eV energy without entropy = 3.22668669 energy(sigma->0) = 3.23162933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9878742E+02 (-0.9844994E+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 = 922.33258138 -Hartree energ DENC = -2717.11880320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92653790 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01715678 eigenvalues EBANDS = -733.43560663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.55331578 eV energy without entropy = -95.57047256 energy(sigma->0) = -95.55903471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4474497E+01 (-0.4464957E+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 = 922.33258138 -Hartree energ DENC = -2717.11880320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92653790 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02285667 eigenvalues EBANDS = -737.91580377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.02781303 eV energy without entropy = -100.05066970 energy(sigma->0) = -100.03543192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8813434E-01 (-0.8809323E-01) number of electron 49.9999968 magnetization augmentation part 2.6660680 magnetization Broyden mixing: rms(total) = 0.22139E+01 rms(broyden)= 0.22128E+01 rms(prec ) = 0.27236E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2717.11880320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92653790 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02258210 eigenvalues EBANDS = -738.00366354 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.11594736 eV energy without entropy = -100.13852947 energy(sigma->0) = -100.12347473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8562983E+01 (-0.3091477E+01) number of electron 49.9999972 magnetization augmentation part 2.0996072 magnetization Broyden mixing: rms(total) = 0.11640E+01 rms(broyden)= 0.11636E+01 rms(prec ) = 0.12981E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1643 1.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2819.39294969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66394951 PAW double counting = 3094.15597382 -3032.55331538 entropy T*S EENTRO = 0.02438727 eigenvalues EBANDS = -632.41874207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.55296396 eV energy without entropy = -91.57735124 energy(sigma->0) = -91.56109306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8229039E+00 (-0.1724371E+00) number of electron 49.9999973 magnetization augmentation part 2.0182356 magnetization Broyden mixing: rms(total) = 0.48194E+00 rms(broyden)= 0.48188E+00 rms(prec ) = 0.58766E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2682 1.1280 1.4085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2844.99977443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71914818 PAW double counting = 4687.75057591 -4626.23915614 entropy T*S EENTRO = 0.02013326 eigenvalues EBANDS = -607.94871944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73006008 eV energy without entropy = -90.75019335 energy(sigma->0) = -90.73677117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3772721E+00 (-0.5512797E-01) number of electron 49.9999973 magnetization augmentation part 2.0404050 magnetization Broyden mixing: rms(total) = 0.16333E+00 rms(broyden)= 0.16332E+00 rms(prec ) = 0.22401E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 2.1979 1.0994 1.0994 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2860.42456161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97905187 PAW double counting = 5415.49385481 -5353.99348574 entropy T*S EENTRO = 0.01582249 eigenvalues EBANDS = -593.39120243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35278803 eV energy without entropy = -90.36861052 energy(sigma->0) = -90.35806220 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8293609E-01 (-0.1294506E-01) number of electron 49.9999973 magnetization augmentation part 2.0434107 magnetization Broyden mixing: rms(total) = 0.43252E-01 rms(broyden)= 0.43230E-01 rms(prec ) = 0.85965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5300 2.3831 1.1063 1.1063 1.5242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2876.17637026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98259025 PAW double counting = 5716.01871080 -5654.57867158 entropy T*S EENTRO = 0.01511442 eigenvalues EBANDS = -578.49895814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26985194 eV energy without entropy = -90.28496636 energy(sigma->0) = -90.27489008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6891642E-02 (-0.4577761E-02) number of electron 49.9999973 magnetization augmentation part 2.0323628 magnetization Broyden mixing: rms(total) = 0.31876E-01 rms(broyden)= 0.31860E-01 rms(prec ) = 0.54988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5679 2.3077 2.3077 0.9403 1.1420 1.1420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2885.01390040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35140392 PAW double counting = 5752.99463881 -5691.57022992 entropy T*S EENTRO = 0.01546567 eigenvalues EBANDS = -570.00807095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26296030 eV energy without entropy = -90.27842597 energy(sigma->0) = -90.26811552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3471966E-02 (-0.7907124E-03) number of electron 49.9999973 magnetization augmentation part 2.0360809 magnetization Broyden mixing: rms(total) = 0.12083E-01 rms(broyden)= 0.12079E-01 rms(prec ) = 0.31923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5560 2.6419 2.0190 0.9932 1.2391 1.2215 1.2215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2885.87849764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28355963 PAW double counting = 5694.58673262 -5633.12529198 entropy T*S EENTRO = 0.01567094 eigenvalues EBANDS = -569.11633842 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26643227 eV energy without entropy = -90.28210321 energy(sigma->0) = -90.27165591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2552286E-02 (-0.6160778E-03) number of electron 49.9999973 magnetization augmentation part 2.0393977 magnetization Broyden mixing: rms(total) = 0.12950E-01 rms(broyden)= 0.12943E-01 rms(prec ) = 0.24015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5221 2.7045 2.5465 0.9568 1.1308 1.1308 1.0926 1.0926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2888.51587455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36641931 PAW double counting = 5697.78440948 -5636.31404166 entropy T*S EENTRO = 0.01580137 eigenvalues EBANDS = -566.57343107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26898455 eV energy without entropy = -90.28478592 energy(sigma->0) = -90.27425168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2554306E-02 (-0.2063606E-03) number of electron 49.9999973 magnetization augmentation part 2.0370953 magnetization Broyden mixing: rms(total) = 0.77184E-02 rms(broyden)= 0.77157E-02 rms(prec ) = 0.15216E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6677 3.4912 2.5209 2.0723 0.9400 1.0708 1.0708 1.0877 1.0877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2889.73104809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36962875 PAW double counting = 5683.27446025 -5621.80275638 entropy T*S EENTRO = 0.01619654 eigenvalues EBANDS = -565.36575249 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27153886 eV energy without entropy = -90.28773540 energy(sigma->0) = -90.27693771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.3442238E-02 (-0.1287357E-03) number of electron 49.9999973 magnetization augmentation part 2.0359855 magnetization Broyden mixing: rms(total) = 0.59937E-02 rms(broyden)= 0.59914E-02 rms(prec ) = 0.93729E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7124 4.3988 2.4545 2.4545 0.9826 0.9826 1.1384 1.1384 1.0175 0.8445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2891.29710553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40465834 PAW double counting = 5692.06349145 -5630.59142330 entropy T*S EENTRO = 0.01664378 eigenvalues EBANDS = -563.83897840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27498110 eV energy without entropy = -90.29162488 energy(sigma->0) = -90.28052902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1963334E-02 (-0.3280319E-04) number of electron 49.9999973 magnetization augmentation part 2.0356709 magnetization Broyden mixing: rms(total) = 0.37165E-02 rms(broyden)= 0.37156E-02 rms(prec ) = 0.60338E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8007 5.3817 2.6672 2.3714 1.5450 1.0590 1.0590 1.0670 1.0670 0.8947 0.8947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2891.66911238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41042799 PAW double counting = 5693.32957939 -5631.85860487 entropy T*S EENTRO = 0.01689042 eigenvalues EBANDS = -563.47385755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27694443 eV energy without entropy = -90.29383485 energy(sigma->0) = -90.28257457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.2031782E-02 (-0.6580936E-04) number of electron 49.9999973 magnetization augmentation part 2.0373736 magnetization Broyden mixing: rms(total) = 0.34175E-02 rms(broyden)= 0.34141E-02 rms(prec ) = 0.47484E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8584 6.1046 2.9769 2.4694 1.8249 0.9860 0.9860 1.1195 1.1195 1.0457 0.9104 0.8993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2891.58970292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39238906 PAW double counting = 5688.03489553 -5626.56039327 entropy T*S EENTRO = 0.01723883 eigenvalues EBANDS = -563.54113602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27897621 eV energy without entropy = -90.29621504 energy(sigma->0) = -90.28472249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.5914072E-03 (-0.9538077E-05) number of electron 49.9999973 magnetization augmentation part 2.0373024 magnetization Broyden mixing: rms(total) = 0.26698E-02 rms(broyden)= 0.26693E-02 rms(prec ) = 0.35150E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7975 6.3509 2.9240 2.3704 2.0151 0.9866 0.9866 1.0981 1.0981 1.0196 1.0196 0.9454 0.7559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2891.65198739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39263676 PAW double counting = 5689.90980184 -5628.43590043 entropy T*S EENTRO = 0.01748192 eigenvalues EBANDS = -563.47933289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27956762 eV energy without entropy = -90.29704954 energy(sigma->0) = -90.28539493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2061844E-03 (-0.7367739E-05) number of electron 49.9999973 magnetization augmentation part 2.0368391 magnetization Broyden mixing: rms(total) = 0.85827E-03 rms(broyden)= 0.85666E-03 rms(prec ) = 0.15583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9381 7.0109 3.7123 2.6052 2.1817 1.6325 1.0220 1.0220 1.1050 1.1050 0.9889 0.9889 0.9102 0.9102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2891.66199143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39307028 PAW double counting = 5691.31215994 -5629.83871600 entropy T*S EENTRO = 0.01759787 eigenvalues EBANDS = -563.46962703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27977381 eV energy without entropy = -90.29737167 energy(sigma->0) = -90.28563976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 577 total energy-change (2. order) :-0.3151786E-03 (-0.4638097E-05) number of electron 49.9999973 magnetization augmentation part 2.0366489 magnetization Broyden mixing: rms(total) = 0.83644E-03 rms(broyden)= 0.83493E-03 rms(prec ) = 0.13374E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8938 7.4794 3.8957 2.5913 2.2605 1.7191 0.9922 0.9922 1.0574 1.0574 0.9974 0.9974 0.9271 0.7733 0.7733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2891.67872302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39353385 PAW double counting = 5693.38216312 -5631.90890512 entropy T*S EENTRO = 0.01790043 eigenvalues EBANDS = -563.45379082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28008898 eV energy without entropy = -90.29798941 energy(sigma->0) = -90.28605579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2472359E-04 (-0.7139424E-06) number of electron 49.9999973 magnetization augmentation part 2.0365980 magnetization Broyden mixing: rms(total) = 0.84148E-03 rms(broyden)= 0.84118E-03 rms(prec ) = 0.13254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8294 7.5591 4.0397 2.6005 2.3051 1.7171 0.9665 0.9665 1.0727 1.0727 0.9584 0.9584 0.9220 0.8193 0.7418 0.7418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2891.67162652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39310118 PAW double counting = 5693.11058496 -5631.63724829 entropy T*S EENTRO = 0.01800070 eigenvalues EBANDS = -563.46065831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28011371 eV energy without entropy = -90.29811441 energy(sigma->0) = -90.28611394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.1664583E-04 (-0.3616949E-06) number of electron 49.9999973 magnetization augmentation part 2.0366241 magnetization Broyden mixing: rms(total) = 0.68079E-03 rms(broyden)= 0.68060E-03 rms(prec ) = 0.11807E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8250 7.6529 4.1367 2.5991 2.3449 1.7588 1.0286 1.0286 0.9845 0.9845 1.1124 1.1124 0.9877 0.9877 0.8986 0.8986 0.6841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2891.66441504 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39273930 PAW double counting = 5692.64225043 -5631.16883901 entropy T*S EENTRO = 0.01810017 eigenvalues EBANDS = -563.46769877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28013035 eV energy without entropy = -90.29823052 energy(sigma->0) = -90.28616374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1620815E-04 (-0.4390832E-06) number of electron 49.9999973 magnetization augmentation part 2.0366294 magnetization Broyden mixing: rms(total) = 0.51527E-03 rms(broyden)= 0.51477E-03 rms(prec ) = 0.10650E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8172 7.7729 4.2615 2.6069 2.3521 1.7013 1.3741 1.3741 1.0098 1.0098 1.0965 1.0965 1.0144 1.0144 0.9204 0.8397 0.7243 0.7243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2891.66341361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39270976 PAW double counting = 5692.12981021 -5630.65641335 entropy T*S EENTRO = 0.01825800 eigenvalues EBANDS = -563.46883014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28014656 eV energy without entropy = -90.29840456 energy(sigma->0) = -90.28623256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1171516E-05 (-0.2995914E-06) number of electron 49.9999973 magnetization augmentation part 2.0366294 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.33258138 -Hartree energ DENC = -2891.66252420 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39262533 PAW double counting = 5692.09631504 -5630.62289593 entropy T*S EENTRO = 0.01829213 eigenvalues EBANDS = -563.46969267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28014773 eV energy without entropy = -90.29843986 energy(sigma->0) = -90.28624511 -------------------------------------------------------------------------------------------------------- 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 -79.8048 2 -79.7543 3 -79.5797 4 -79.5060 5 -93.0600 6 -93.2624 7 -92.8552 8 -92.9483 9 -39.5549 10 -39.5182 11 -39.7916 12 -39.8542 13 -39.4933 14 -39.5096 15 -39.7922 16 -39.8905 17 -40.0254 18 -43.9511 E-fermi : -5.7346 XC(G=0): -2.6280 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2180 2.00000 2 -24.0209 2.00000 3 -23.6602 2.00000 4 -23.3505 2.00000 5 -14.1064 2.00000 6 -13.4032 2.00000 7 -12.4792 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0.358E+02 0.148E+02 -.125E+02 0.115E-01 -.572E-01 -.304E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73793 2.48387 4.91776 0.533734 0.315667 -0.289433 5.66719 5.02369 5.04946 0.193333 -0.322058 -0.081659 2.75156 3.64714 6.36150 0.089061 -0.360331 -0.210228 1.78771 6.00526 5.27772 -0.222681 -0.379332 0.365556 3.27636 2.28766 5.60414 -0.735032 -0.006173 0.223036 6.05303 3.45163 4.69471 -0.411699 0.273193 -0.067357 2.40376 5.22799 6.61629 -0.364765 0.003084 0.078149 5.69567 6.56996 4.46179 -0.556274 -0.050019 0.290828 3.37360 1.20005 6.59872 0.095120 -0.071641 0.243641 2.28028 1.85418 4.57314 0.140370 0.211792 -0.043195 6.45983 3.36955 3.26455 0.004712 -0.055377 -0.002514 7.11445 2.99732 5.60984 0.178697 -0.038076 0.136844 1.35520 5.23967 7.68657 0.162506 0.112853 -0.218398 3.65078 5.94575 6.93353 0.192846 0.026658 0.330472 4.90903 7.40802 5.45327 0.255723 -0.145764 -0.353800 5.00128 6.58218 3.13154 0.069080 0.090395 0.047144 7.07797 7.07018 4.33540 0.226707 0.104171 -0.044831 2.50524 6.36108 4.74067 0.148564 0.290959 -0.404256 ----------------------------------------------------------------------------------- total drift: -0.000858 0.023738 0.009437 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2801477332 eV energy without entropy= -90.2984398614 energy(sigma->0) = -90.28624511 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.980 0.005 4.220 2 1.235 2.964 0.005 4.204 3 1.232 2.982 0.004 4.219 4 1.250 2.936 0.012 4.198 5 0.669 0.961 0.316 1.946 6 0.672 0.951 0.299 1.922 7 0.675 0.962 0.299 1.936 8 0.688 0.974 0.199 1.861 9 0.154 0.001 0.000 0.154 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.151 14 0.154 0.001 0.000 0.155 15 0.148 0.001 0.000 0.148 16 0.150 0.001 0.000 0.151 17 0.152 0.001 0.000 0.152 18 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 9.18 15.72 1.14 26.04 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 163.235 User time (sec): 162.335 System time (sec): 0.900 Elapsed time (sec): 163.587 Maximum memory used (kb): 888468. Average memory used (kb): N/A Minor page faults: 175092 Major page faults: 0 Voluntary context switches: 4471