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 09:25:58 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 0.469 0.253 0.488- 5 1.65 6 1.65 2 0.586 0.491 0.535- 6 1.65 8 1.66 3 0.251 0.354 0.631- 7 1.64 5 1.65 4 0.329 0.573 0.514- 7 1.65 8 1.77 5 0.323 0.225 0.559- 9 1.48 10 1.48 1 1.65 3 1.65 6 0.608 0.341 0.473- 12 1.48 11 1.51 2 1.65 1 1.65 7 0.273 0.514 0.658- 14 1.49 13 1.50 3 1.64 4 1.65 8 0.495 0.611 0.464- 16 1.46 17 1.52 2 1.66 4 1.77 9 0.342 0.125 0.667- 5 1.48 10 0.239 0.174 0.448- 5 1.48 11 0.638 0.355 0.326- 6 1.51 12 0.718 0.275 0.549- 6 1.48 13 0.146 0.569 0.715- 7 1.50 14 0.380 0.554 0.754- 7 1.49 15 0.404 0.784 0.491- 16 0.473 0.608 0.320- 8 1.46 17 0.596 0.724 0.472- 8 1.52 18 0.339 0.744 0.466- 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) 0.468793930 0.252897230 0.487514770 0.586242990 0.491476490 0.535104010 0.250750130 0.353889130 0.631142570 0.329261550 0.572943070 0.514449220 0.323390620 0.224584050 0.559065360 0.608341110 0.340551090 0.473396470 0.273149800 0.514037130 0.658331210 0.494962940 0.610727980 0.463889250 0.341642170 0.124695780 0.666923480 0.239032460 0.174271290 0.448148140 0.637929530 0.354645510 0.326481110 0.717938910 0.275421730 0.549319680 0.145707820 0.568575370 0.714500860 0.379897700 0.553894270 0.753862800 0.404301860 0.784143920 0.491412910 0.473141450 0.607897890 0.319814550 0.596293760 0.724262200 0.472154000 0.339307380 0.743604060 0.465547960 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) 0.46879393 0.25289723 0.48751477 0.58624299 0.49147649 0.53510401 0.25075013 0.35388913 0.63114257 0.32926155 0.57294307 0.51444922 0.32339062 0.22458405 0.55906536 0.60834111 0.34055109 0.47339647 0.27314980 0.51403713 0.65833121 0.49496294 0.61072798 0.46388925 0.34164217 0.12469578 0.66692348 0.23903246 0.17427129 0.44814814 0.63792953 0.35464551 0.32648111 0.71793891 0.27542173 0.54931968 0.14570782 0.56857537 0.71450086 0.37989770 0.55389427 0.75386280 0.40430186 0.78414392 0.49141291 0.47314145 0.60789789 0.31981455 0.59629376 0.72426220 0.47215400 0.33930738 0.74360406 0.46554796 position of ions in cartesian coordinates (Angst): 4.68793930 2.52897230 4.87514770 5.86242990 4.91476490 5.35104010 2.50750130 3.53889130 6.31142570 3.29261550 5.72943070 5.14449220 3.23390620 2.24584050 5.59065360 6.08341110 3.40551090 4.73396470 2.73149800 5.14037130 6.58331210 4.94962940 6.10727980 4.63889250 3.41642170 1.24695780 6.66923480 2.39032460 1.74271290 4.48148140 6.37929530 3.54645510 3.26481110 7.17938910 2.75421730 5.49319680 1.45707820 5.68575370 7.14500860 3.79897700 5.53894270 7.53862800 4.04301860 7.84143920 4.91412910 4.73141450 6.07897890 3.19814550 5.96293760 7.24262200 4.72154000 3.39307380 7.43604060 4.65547960 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3736252E+03 (-0.1431612E+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 = 1176.68762144 -Hartree energ DENC = -2970.44582790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62521905 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00688873 eigenvalues EBANDS = -265.97353812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.62518120 eV energy without entropy = 373.61829247 energy(sigma->0) = 373.62288495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3679118E+03 (-0.3553465E+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 = 1176.68762144 -Hartree energ DENC = -2970.44582790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62521905 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00166244 eigenvalues EBANDS = -633.88007348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.71341954 eV energy without entropy = 5.71175710 energy(sigma->0) = 5.71286540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1003542E+03 (-0.9993532E+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 = 1176.68762144 -Hartree energ DENC = -2970.44582790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62521905 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02753617 eigenvalues EBANDS = -734.26012668 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.64075993 eV energy without entropy = -94.66829610 energy(sigma->0) = -94.64993865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4518542E+01 (-0.4501774E+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 = 1176.68762144 -Hartree energ DENC = -2970.44582790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62521905 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02795869 eigenvalues EBANDS = -738.77909121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.15930195 eV energy without entropy = -99.18726063 energy(sigma->0) = -99.16862151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9156050E-01 (-0.9150957E-01) number of electron 49.9999942 magnetization augmentation part 2.6636492 magnetization Broyden mixing: rms(total) = 0.22179E+01 rms(broyden)= 0.22170E+01 rms(prec ) = 0.27208E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -2970.44582790 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.62521905 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02795792 eigenvalues EBANDS = -738.87065094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.25086245 eV energy without entropy = -99.27882036 energy(sigma->0) = -99.26018175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8378384E+01 (-0.2964976E+01) number of electron 49.9999946 magnetization augmentation part 2.0858999 magnetization Broyden mixing: rms(total) = 0.11576E+01 rms(broyden)= 0.11572E+01 rms(prec ) = 0.12901E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1738 1.1738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3070.79761034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.22492231 PAW double counting = 3094.57425862 -3032.87984854 entropy T*S EENTRO = 0.01388085 eigenvalues EBANDS = -635.33085392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87247838 eV energy without entropy = -90.88635924 energy(sigma->0) = -90.87710534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8178601E+00 (-0.1658870E+00) number of electron 49.9999947 magnetization augmentation part 2.0053082 magnetization Broyden mixing: rms(total) = 0.48055E+00 rms(broyden)= 0.48048E+00 rms(prec ) = 0.58689E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 1.1106 1.4392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3096.01220311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20382836 PAW double counting = 4687.50425276 -4625.87930410 entropy T*S EENTRO = 0.01426245 eigenvalues EBANDS = -611.20822732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05461832 eV energy without entropy = -90.06888077 energy(sigma->0) = -90.05937247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3817407E+00 (-0.5877821E-01) number of electron 49.9999947 magnetization augmentation part 2.0292028 magnetization Broyden mixing: rms(total) = 0.16022E+00 rms(broyden)= 0.16021E+00 rms(prec ) = 0.22270E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4607 2.1754 1.1034 1.1034 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3112.22557189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.45559474 PAW double counting = 5427.74533231 -5366.10851366 entropy T*S EENTRO = 0.01427579 eigenvalues EBANDS = -595.87676755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.67287763 eV energy without entropy = -89.68715342 energy(sigma->0) = -89.67763622 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8662707E-01 (-0.1226500E-01) number of electron 49.9999947 magnetization augmentation part 2.0285784 magnetization Broyden mixing: rms(total) = 0.43771E-01 rms(broyden)= 0.43750E-01 rms(prec ) = 0.88349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5130 2.3776 1.0775 1.0775 1.5195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3128.63183991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43412649 PAW double counting = 5704.94272205 -5643.35948937 entropy T*S EENTRO = 0.01415053 eigenvalues EBANDS = -580.30869298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58625055 eV energy without entropy = -89.60040108 energy(sigma->0) = -89.59096740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1007096E-01 (-0.3837743E-02) number of electron 49.9999948 magnetization augmentation part 2.0194294 magnetization Broyden mixing: rms(total) = 0.30217E-01 rms(broyden)= 0.30207E-01 rms(prec ) = 0.56272E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6434 2.4765 2.4765 0.9634 1.1502 1.1502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3137.39139682 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77684960 PAW double counting = 5723.40122155 -5661.82842560 entropy T*S EENTRO = 0.01404550 eigenvalues EBANDS = -571.87124644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.57617959 eV energy without entropy = -89.59022509 energy(sigma->0) = -89.58086142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4097792E-02 (-0.1265770E-02) number of electron 49.9999947 magnetization augmentation part 2.0270824 magnetization Broyden mixing: rms(total) = 0.18209E-01 rms(broyden)= 0.18198E-01 rms(prec ) = 0.34219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5292 2.6388 2.1946 1.0639 1.0639 1.1070 1.1070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3139.95813959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73594578 PAW double counting = 5639.14915573 -5577.53325967 entropy T*S EENTRO = 0.01404306 eigenvalues EBANDS = -569.31079532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58027738 eV energy without entropy = -89.59432045 energy(sigma->0) = -89.58495840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9495975E-03 (-0.3519194E-03) number of electron 49.9999947 magnetization augmentation part 2.0235964 magnetization Broyden mixing: rms(total) = 0.98798E-02 rms(broyden)= 0.98765E-02 rms(prec ) = 0.23087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6237 2.9914 2.5496 0.9500 1.4014 1.2903 1.0916 1.0916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3142.30499156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83582415 PAW double counting = 5665.12462314 -5603.51611014 entropy T*S EENTRO = 0.01403874 eigenvalues EBANDS = -567.05738395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58122698 eV energy without entropy = -89.59526572 energy(sigma->0) = -89.58590656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.4685330E-02 (-0.3179714E-03) number of electron 49.9999948 magnetization augmentation part 2.0241231 magnetization Broyden mixing: rms(total) = 0.88974E-02 rms(broyden)= 0.88924E-02 rms(prec ) = 0.14712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6469 3.2758 2.3552 2.3552 0.9394 1.1321 1.1321 0.9927 0.9927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3144.23182146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83899479 PAW double counting = 5652.08560345 -5590.46205013 entropy T*S EENTRO = 0.01408740 eigenvalues EBANDS = -565.15349900 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58591231 eV energy without entropy = -89.59999971 energy(sigma->0) = -89.59060811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1932011E-02 (-0.5926748E-04) number of electron 49.9999947 magnetization augmentation part 2.0238602 magnetization Broyden mixing: rms(total) = 0.39208E-02 rms(broyden)= 0.39196E-02 rms(prec ) = 0.83274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7972 4.8305 2.6345 2.1932 0.9270 1.1202 1.1483 1.1483 1.0865 1.0865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3145.07048906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86102427 PAW double counting = 5658.56796150 -5596.94671101 entropy T*S EENTRO = 0.01404687 eigenvalues EBANDS = -564.33644952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58784432 eV energy without entropy = -89.60189119 energy(sigma->0) = -89.59252661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.3315236E-02 (-0.8022579E-04) number of electron 49.9999947 magnetization augmentation part 2.0229303 magnetization Broyden mixing: rms(total) = 0.38236E-02 rms(broyden)= 0.38202E-02 rms(prec ) = 0.59091E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8498 5.6674 2.7709 2.1715 1.7549 1.1031 1.1031 0.9296 0.9296 1.0339 1.0339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3145.65816206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86294040 PAW double counting = 5659.85174235 -5598.23266955 entropy T*S EENTRO = 0.01402519 eigenvalues EBANDS = -563.75180852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.59115956 eV energy without entropy = -89.60518474 energy(sigma->0) = -89.59583462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.1783764E-02 (-0.2395475E-04) number of electron 49.9999947 magnetization augmentation part 2.0233031 magnetization Broyden mixing: rms(total) = 0.12822E-02 rms(broyden)= 0.12812E-02 rms(prec ) = 0.24661E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9096 6.3099 2.8708 2.5391 1.8270 1.0853 1.0853 1.1170 1.1170 1.1447 0.9264 0.9829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3145.70350414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85646247 PAW double counting = 5660.22112954 -5598.60134716 entropy T*S EENTRO = 0.01405781 eigenvalues EBANDS = -563.70251447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.59294332 eV energy without entropy = -89.60700113 energy(sigma->0) = -89.59762926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9213677E-03 (-0.1810989E-04) number of electron 49.9999948 magnetization augmentation part 2.0233887 magnetization Broyden mixing: rms(total) = 0.20959E-02 rms(broyden)= 0.20948E-02 rms(prec ) = 0.27744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9648 6.9960 3.3583 2.5204 2.1406 1.0435 1.0435 1.4114 1.0903 1.0903 0.9136 0.9851 0.9851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3145.71772947 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85521784 PAW double counting = 5660.92967312 -5599.30992030 entropy T*S EENTRO = 0.01405436 eigenvalues EBANDS = -563.68793288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.59386469 eV energy without entropy = -89.60791905 energy(sigma->0) = -89.59854948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.3105920E-03 (-0.3642338E-05) number of electron 49.9999947 magnetization augmentation part 2.0235419 magnetization Broyden mixing: rms(total) = 0.11482E-02 rms(broyden)= 0.11480E-02 rms(prec ) = 0.15059E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9694 7.3202 3.7567 2.6472 2.0258 1.5871 1.0633 1.0633 0.9196 0.9196 1.1082 1.1082 1.0418 1.0418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3145.66859336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85190025 PAW double counting = 5659.54837116 -5597.92831756 entropy T*S EENTRO = 0.01404514 eigenvalues EBANDS = -563.73435355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.59417528 eV energy without entropy = -89.60822042 energy(sigma->0) = -89.59885700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1070745E-03 (-0.2814490E-05) number of electron 49.9999947 magnetization augmentation part 2.0233991 magnetization Broyden mixing: rms(total) = 0.34986E-03 rms(broyden)= 0.34859E-03 rms(prec ) = 0.53246E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9976 7.5593 4.1625 2.7014 2.2582 1.6967 1.1131 1.1131 1.1433 1.1433 1.1107 1.1107 0.9404 0.9566 0.9566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3145.68392541 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85310385 PAW double counting = 5660.00276979 -5598.38297846 entropy T*S EENTRO = 0.01404627 eigenvalues EBANDS = -563.72007104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.59428236 eV energy without entropy = -89.60832863 energy(sigma->0) = -89.59896445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.9631284E-04 (-0.9837691E-06) number of electron 49.9999947 magnetization augmentation part 2.0233638 magnetization Broyden mixing: rms(total) = 0.19906E-03 rms(broyden)= 0.19890E-03 rms(prec ) = 0.29109E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0150 7.8294 4.5221 2.6803 2.6803 1.8244 1.0669 1.0669 1.3909 1.0640 1.0640 1.1175 1.1175 0.9469 0.9271 0.9271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3145.65426212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85188474 PAW double counting = 5659.50467898 -5597.88469402 entropy T*S EENTRO = 0.01405033 eigenvalues EBANDS = -563.74880921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.59437867 eV energy without entropy = -89.60842900 energy(sigma->0) = -89.59906211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2577320E-04 (-0.3172587E-06) number of electron 49.9999947 magnetization augmentation part 2.0233516 magnetization Broyden mixing: rms(total) = 0.24494E-03 rms(broyden)= 0.24492E-03 rms(prec ) = 0.31567E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0222 7.8766 4.7222 2.6948 2.6948 1.9235 1.6844 1.1509 1.1509 1.2029 1.2029 1.1158 1.1158 0.9900 0.9900 0.9195 0.9195 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3145.65226642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85192468 PAW double counting = 5659.42131074 -5597.80128708 entropy T*S EENTRO = 0.01404792 eigenvalues EBANDS = -563.75090692 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.59440444 eV energy without entropy = -89.60845237 energy(sigma->0) = -89.59908708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.1170380E-04 (-0.2234302E-06) number of electron 49.9999947 magnetization augmentation part 2.0233433 magnetization Broyden mixing: rms(total) = 0.25343E-03 rms(broyden)= 0.25337E-03 rms(prec ) = 0.31678E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0038 7.9655 4.8709 3.0070 2.6679 2.1119 1.8168 1.1109 1.1109 1.2010 1.2010 1.1106 1.1106 1.0373 1.0373 0.9068 0.8990 0.8990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3145.65862617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85225296 PAW double counting = 5659.40175828 -5597.78176573 entropy T*S EENTRO = 0.01404343 eigenvalues EBANDS = -563.74485155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.59441615 eV energy without entropy = -89.60845958 energy(sigma->0) = -89.59909729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1977418E-05 (-0.9418431E-07) number of electron 49.9999947 magnetization augmentation part 2.0233433 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1176.68762144 -Hartree energ DENC = -3145.65705940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85216412 PAW double counting = 5659.35104520 -5597.73102248 entropy T*S EENTRO = 0.01404551 eigenvalues EBANDS = -563.74636370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.59441812 eV energy without entropy = -89.60846363 energy(sigma->0) = -89.59909996 -------------------------------------------------------------------------------------------------------- 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 -79.6702 2 -79.7228 3 -79.6952 4 -79.3652 5 -93.0854 6 -93.1639 7 -93.0511 8 -93.4734 9 -39.5850 10 -39.5853 11 -39.6259 12 -39.8083 13 -39.7810 14 -39.5281 15 -41.0591 16 -39.7834 17 -39.6518 18 -41.3594 E-fermi : -5.6005 XC(G=0): -2.5543 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2724 2.00000 2 -23.8334 2.00000 3 -23.5625 2.00000 4 -23.0409 2.00000 5 -14.1182 2.00000 6 -13.1841 2.00000 7 -12.8734 2.00000 8 -11.3374 2.00000 9 -10.5705 2.00000 10 -10.1043 2.00000 11 -9.7358 2.00000 12 -9.3429 2.00000 13 -9.0851 2.00000 14 -8.6950 2.00000 15 -8.5118 2.00000 16 -8.3806 2.00000 17 -7.9824 2.00000 18 -7.6691 2.00000 19 -7.3176 2.00000 20 -7.0577 2.00000 21 -6.7354 2.00000 22 -6.4190 2.00000 23 -6.2237 2.00010 24 -6.0440 2.00744 25 -5.7612 1.98186 26 -0.2116 0.00000 27 0.0628 0.00000 28 0.4157 0.00000 29 0.5004 0.00000 30 0.6815 0.00000 31 1.0295 0.00000 32 1.4041 0.00000 33 1.5480 0.00000 34 1.6719 0.00000 35 1.7479 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2730 2.00000 2 -23.8338 2.00000 3 -23.5630 2.00000 4 -23.0414 2.00000 5 -14.1184 2.00000 6 -13.1844 2.00000 7 -12.8738 2.00000 8 -11.3377 2.00000 9 -10.5706 2.00000 10 -10.1043 2.00000 11 -9.7361 2.00000 12 -9.3417 2.00000 13 -9.0902 2.00000 14 -8.6957 2.00000 15 -8.5128 2.00000 16 -8.3787 2.00000 17 -7.9825 2.00000 18 -7.6697 2.00000 19 -7.3181 2.00000 20 -7.0594 2.00000 21 -6.7359 2.00000 22 -6.4199 2.00000 23 -6.2246 2.00009 24 -6.0443 2.00739 25 -5.7634 1.98744 26 -0.1993 0.00000 27 0.1122 0.00000 28 0.3963 0.00000 29 0.6499 0.00000 30 0.6936 0.00000 31 0.9782 0.00000 32 1.2186 0.00000 33 1.5817 0.00000 34 1.6826 0.00000 35 1.7295 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2729 2.00000 2 -23.8339 2.00000 3 -23.5631 2.00000 4 -23.0413 2.00000 5 -14.1161 2.00000 6 -13.1899 2.00000 7 -12.8740 2.00000 8 -11.3292 2.00000 9 -10.5648 2.00000 10 -10.1159 2.00000 11 -9.7369 2.00000 12 -9.3570 2.00000 13 -9.0840 2.00000 14 -8.6978 2.00000 15 -8.5054 2.00000 16 -8.3631 2.00000 17 -7.9874 2.00000 18 -7.6698 2.00000 19 -7.3197 2.00000 20 -7.0600 2.00000 21 -6.7325 2.00000 22 -6.4187 2.00000 23 -6.2318 2.00008 24 -6.0439 2.00746 25 -5.7676 1.99733 26 -0.1696 0.00000 27 0.1739 0.00000 28 0.4011 0.00000 29 0.5509 0.00000 30 0.8845 0.00000 31 0.9690 0.00000 32 1.0775 0.00000 33 1.2896 0.00000 34 1.7176 0.00000 35 1.7887 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2729 2.00000 2 -23.8338 2.00000 3 -23.5631 2.00000 4 -23.0414 2.00000 5 -14.1185 2.00000 6 -13.1844 2.00000 7 -12.8738 2.00000 8 -11.3378 2.00000 9 -10.5709 2.00000 10 -10.1044 2.00000 11 -9.7364 2.00000 12 -9.3433 2.00000 13 -9.0855 2.00000 14 -8.6956 2.00000 15 -8.5124 2.00000 16 -8.3808 2.00000 17 -7.9832 2.00000 18 -7.6699 2.00000 19 -7.3182 2.00000 20 -7.0589 2.00000 21 -6.7360 2.00000 22 -6.4184 2.00000 23 -6.2253 2.00009 24 -6.0449 2.00731 25 -5.7628 1.98598 26 -0.2005 0.00000 27 0.0944 0.00000 28 0.5036 0.00000 29 0.5176 0.00000 30 0.6757 0.00000 31 0.8607 0.00000 32 1.3580 0.00000 33 1.4694 0.00000 34 1.6249 0.00000 35 1.8377 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2728 2.00000 2 -23.8339 2.00000 3 -23.5631 2.00000 4 -23.0413 2.00000 5 -14.1160 2.00000 6 -13.1899 2.00000 7 -12.8740 2.00000 8 -11.3290 2.00000 9 -10.5645 2.00000 10 -10.1157 2.00000 11 -9.7369 2.00000 12 -9.3553 2.00000 13 -9.0886 2.00000 14 -8.6980 2.00000 15 -8.5058 2.00000 16 -8.3610 2.00000 17 -7.9869 2.00000 18 -7.6694 2.00000 19 -7.3194 2.00000 20 -7.0605 2.00000 21 -6.7324 2.00000 22 -6.4189 2.00000 23 -6.2321 2.00008 24 -6.0436 2.00749 25 -5.7689 2.00009 26 -0.1703 0.00000 27 0.2779 0.00000 28 0.3748 0.00000 29 0.6829 0.00000 30 0.7923 0.00000 31 1.0406 0.00000 32 1.2037 0.00000 33 1.3322 0.00000 34 1.4308 0.00000 35 1.6556 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2728 2.00000 2 -23.8339 2.00000 3 -23.5631 2.00000 4 -23.0413 2.00000 5 -14.1161 2.00000 6 -13.1899 2.00000 7 -12.8739 2.00000 8 -11.3292 2.00000 9 -10.5648 2.00000 10 -10.1158 2.00000 11 -9.7371 2.00000 12 -9.3569 2.00000 13 -9.0840 2.00000 14 -8.6978 2.00000 15 -8.5055 2.00000 16 -8.3627 2.00000 17 -7.9875 2.00000 18 -7.6696 2.00000 19 -7.3196 2.00000 20 -7.0601 2.00000 21 -6.7324 2.00000 22 -6.4175 2.00000 23 -6.2328 2.00007 24 -6.0443 2.00739 25 -5.7681 1.99842 26 -0.1814 0.00000 27 0.2124 0.00000 28 0.5366 0.00000 29 0.5625 0.00000 30 0.8226 0.00000 31 0.9425 0.00000 32 1.0926 0.00000 33 1.2712 0.00000 34 1.5671 0.00000 35 1.6322 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2729 2.00000 2 -23.8338 2.00000 3 -23.5630 2.00000 4 -23.0413 2.00000 5 -14.1184 2.00000 6 -13.1844 2.00000 7 -12.8737 2.00000 8 -11.3376 2.00000 9 -10.5705 2.00000 10 -10.1042 2.00000 11 -9.7363 2.00000 12 -9.3417 2.00000 13 -9.0901 2.00000 14 -8.6957 2.00000 15 -8.5129 2.00000 16 -8.3787 2.00000 17 -7.9824 2.00000 18 -7.6695 2.00000 19 -7.3178 2.00000 20 -7.0595 2.00000 21 -6.7359 2.00000 22 -6.4188 2.00000 23 -6.2254 2.00009 24 -6.0449 2.00731 25 -5.7640 1.98882 26 -0.2089 0.00000 27 0.1286 0.00000 28 0.4707 0.00000 29 0.6606 0.00000 30 0.7822 0.00000 31 0.9251 0.00000 32 1.2894 0.00000 33 1.4004 0.00000 34 1.5310 0.00000 35 1.6806 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2725 2.00000 2 -23.8335 2.00000 3 -23.5626 2.00000 4 -23.0409 2.00000 5 -14.1159 2.00000 6 -13.1897 2.00000 7 -12.8738 2.00000 8 -11.3286 2.00000 9 -10.5641 2.00000 10 -10.1153 2.00000 11 -9.7367 2.00000 12 -9.3550 2.00000 13 -9.0883 2.00000 14 -8.6977 2.00000 15 -8.5054 2.00000 16 -8.3604 2.00000 17 -7.9864 2.00000 18 -7.6686 2.00000 19 -7.3188 2.00000 20 -7.0600 2.00000 21 -6.7319 2.00000 22 -6.4173 2.00000 23 -6.2322 2.00007 24 -6.0434 2.00752 25 -5.7689 2.00009 26 -0.1912 0.00000 27 0.2906 0.00000 28 0.4605 0.00000 29 0.7012 0.00000 30 0.8711 0.00000 31 1.0105 0.00000 32 1.2683 0.00000 33 1.3711 0.00000 34 1.4239 0.00000 35 1.4850 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.678 -16.759 -0.028 -0.029 0.003 0.035 0.036 -0.004 -16.759 20.565 0.036 0.037 -0.004 -0.045 -0.047 0.005 -0.028 0.036 -10.248 0.008 -0.051 12.659 -0.010 0.068 -0.029 0.037 0.008 -10.234 0.044 -0.010 12.640 -0.060 0.003 -0.004 -0.051 0.044 -10.353 0.068 -0.060 12.799 0.035 -0.045 12.659 -0.010 0.068 -15.557 0.014 -0.091 0.036 -0.047 -0.010 12.640 -0.060 0.014 -15.531 0.080 -0.004 0.005 0.068 -0.060 12.799 -0.091 0.080 -15.745 total augmentation occupancy for first ion, spin component: 1 3.005 0.570 0.096 0.096 -0.016 0.039 0.039 -0.006 0.570 0.138 0.092 0.093 -0.010 0.018 0.018 -0.003 0.096 0.092 2.267 -0.028 0.111 0.281 -0.013 0.072 0.096 0.093 -0.028 2.254 -0.074 -0.013 0.265 -0.058 -0.016 -0.010 0.111 -0.074 2.478 0.072 -0.058 0.426 0.039 0.018 0.281 -0.013 0.072 0.040 -0.004 0.021 0.039 0.018 -0.013 0.265 -0.058 -0.004 0.036 -0.016 -0.006 -0.003 0.072 -0.058 0.426 0.021 -0.016 0.081 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 647.77309 1150.22905 -621.31669 31.34292 -39.23578 -493.55632 Hartree 1247.33477 1624.01950 274.30202 14.49267 -36.42832 -323.21758 E(xc) -203.95180 -203.69085 -204.90969 0.02203 0.00942 -0.40752 Local -2465.77936 -3336.82505 -246.73914 -44.94144 79.27557 804.13752 n-local 15.63293 13.93460 17.06032 0.95459 -0.49448 0.42843 augment 6.80671 7.12366 7.64621 -0.16903 -0.15053 0.37306 Kinetic 737.37258 740.00826 763.64253 -3.62506 -3.93672 13.64420 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -7.2780271 2.3322305 -2.7813757 -1.9233355 -0.9608402 1.4017940 in kB -11.6606900 3.7366468 -4.4562571 -3.0815246 -1.5394363 2.2459225 external PRESSURE = -4.1267668 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.493E+02 0.179E+03 0.899E+02 0.506E+02 -.191E+03 -.102E+03 -.937E+00 0.117E+02 0.120E+02 0.744E-04 -.418E-03 -.306E-03 -.200E+03 -.721E+02 -.887E+02 0.213E+03 0.796E+02 0.113E+03 -.137E+02 -.749E+01 -.244E+02 -.944E-04 0.132E-03 -.260E-03 0.183E+03 0.831E+02 -.119E+03 -.202E+03 -.897E+02 0.127E+03 0.187E+02 0.634E+01 -.762E+01 -.380E-03 -.154E-04 0.294E-03 0.135E+03 -.124E+03 0.906E+02 -.148E+03 0.128E+03 -.111E+03 0.137E+02 -.399E+01 0.207E+02 0.131E-03 0.223E-03 0.103E-03 0.801E+02 0.162E+03 -.748E+01 -.816E+02 -.166E+03 0.741E+01 0.147E+01 0.388E+01 0.256E-03 0.454E-04 0.244E-03 0.854E-04 -.168E+03 0.801E+02 0.672E+02 0.171E+03 -.800E+02 -.683E+02 -.277E+01 -.611E+00 0.886E+00 -.141E-03 -.684E-03 -.237E-03 0.913E+02 -.904E+02 -.158E+03 -.894E+02 0.925E+02 0.160E+03 -.157E+01 -.200E+01 -.229E+01 -.152E-03 -.480E-03 0.185E-03 -.555E+02 -.146E+03 0.845E+02 0.614E+02 0.146E+03 -.919E+02 -.655E+01 0.433E+00 0.767E+01 -.189E-03 0.458E-03 -.357E-03 0.224E+01 0.408E+02 -.349E+02 -.182E+01 -.431E+02 0.373E+02 -.385E+00 0.214E+01 -.235E+01 -.651E-05 -.278E-04 0.113E-04 0.339E+02 0.289E+02 0.335E+02 -.359E+02 -.300E+02 -.359E+02 0.179E+01 0.109E+01 0.244E+01 0.227E-04 -.209E-04 -.418E-05 -.253E+02 0.608E+01 0.506E+02 0.259E+02 -.593E+01 -.534E+02 -.593E+00 -.295E+00 0.301E+01 0.448E-05 -.343E-04 -.450E-04 -.435E+02 0.253E+02 -.168E+02 0.458E+02 -.268E+02 0.185E+02 -.238E+01 0.141E+01 -.165E+01 0.157E-04 -.326E-04 -.628E-05 0.411E+02 -.226E+02 -.281E+02 -.437E+02 0.237E+02 0.289E+02 0.265E+01 -.112E+01 -.128E+01 0.150E-04 -.208E-04 0.354E-04 -.167E+02 -.200E+02 -.519E+02 0.190E+02 0.205E+02 0.542E+02 -.225E+01 -.912E+00 -.199E+01 -.183E-04 0.123E-04 0.394E-04 -.959E+01 -.463E+02 -.264E+01 0.118E+02 0.494E+02 0.348E+01 -.316E+01 -.257E+01 -.152E+01 0.186E-05 0.268E-04 -.289E-04 -.196E+01 -.146E+02 0.568E+02 0.142E+01 0.143E+02 -.607E+02 0.513E+00 -.178E-01 0.330E+01 0.400E-05 0.447E-04 -.143E-04 -.339E+02 -.403E+02 0.576E+01 0.354E+02 0.423E+02 -.508E+01 -.207E+01 -.209E+01 0.118E-01 -.655E-04 0.436E-04 -.490E-04 0.301E+02 -.370E+02 0.205E+02 -.331E+02 0.364E+02 -.215E+02 0.385E+01 0.204E+01 0.129E+01 0.431E-04 0.586E-04 -.221E-04 ----------------------------------------------------------------------------------------------- -.631E+01 -.800E+01 -.823E+01 0.284E-13 -.213E-13 0.249E-13 0.629E+01 0.796E+01 0.822E+01 -.689E-03 -.492E-03 -.576E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68794 2.52897 4.87515 0.295737 0.283320 0.155987 5.86243 4.91476 5.35104 -0.136939 -0.027226 -0.242451 2.50750 3.53889 6.31143 0.126225 -0.234967 0.215633 3.29262 5.72943 5.14449 1.192685 -0.159055 0.068523 3.23391 2.24584 5.59065 0.011720 -0.178219 -0.070688 6.08341 3.40551 4.73396 -0.250521 -0.421489 -0.244964 2.73150 5.14037 6.58331 0.339297 0.075942 -0.045585 4.94963 6.10728 4.63889 -0.721766 -0.150788 0.262381 3.41642 1.24696 6.66923 0.040072 -0.143822 0.052990 2.39032 1.74271 4.48148 -0.214469 0.005970 0.043957 6.37930 3.54646 3.26481 -0.001640 -0.140024 0.253824 7.17939 2.75422 5.49320 0.005224 -0.023893 0.004089 1.45708 5.68575 7.14501 -0.004607 -0.001059 -0.468704 3.79898 5.53894 7.53863 0.074053 -0.364230 0.322783 4.04302 7.84144 4.91413 -0.970514 0.546790 -0.675395 4.73141 6.07898 3.19815 -0.023039 -0.345228 -0.589753 5.96294 7.24262 4.72154 -0.634710 -0.088159 0.690959 3.39307 7.43604 4.65548 0.873193 1.366138 0.266416 ----------------------------------------------------------------------------------- total drift: -0.017029 -0.039138 -0.002428 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.5944181237 eV energy without entropy= -89.6084636334 energy(sigma->0) = -89.59909996 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.971 0.005 4.210 2 1.248 2.948 0.007 4.203 3 1.238 2.968 0.005 4.212 4 1.250 2.923 0.006 4.178 5 0.673 0.954 0.305 1.932 6 0.675 0.954 0.300 1.929 7 0.673 0.964 0.303 1.939 8 0.668 0.907 0.268 1.843 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.150 0.001 0.000 0.151 12 0.152 0.001 0.000 0.153 13 0.150 0.001 0.000 0.151 14 0.153 0.001 0.000 0.154 15 0.155 0.001 0.000 0.156 16 0.156 0.001 0.000 0.157 17 0.147 0.001 0.000 0.148 18 0.143 0.002 0.000 0.145 -------------------------------------------------- tot 9.17 15.60 1.20 25.97 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 160.526 User time (sec): 159.598 System time (sec): 0.928 Elapsed time (sec): 160.717 Maximum memory used (kb): 891276. Average memory used (kb): N/A Minor page faults: 178076 Major page faults: 0 Voluntary context switches: 2789