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 07:11:03 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 0.475 0.227 0.497- 6 1.64 5 1.64 2 0.596 0.460 0.426- 8 1.64 6 1.64 3 0.309 0.349 0.675- 5 1.65 7 1.65 4 0.351 0.551 0.501- 8 1.65 7 1.65 5 0.335 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.616 0.299 0.453- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.291 0.511 0.649- 13 1.49 14 1.49 4 1.65 3 1.65 8 0.496 0.590 0.433- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.343 0.099 0.673- 5 1.48 10 0.223 0.202 0.485- 5 1.49 11 0.660 0.233 0.328- 6 1.49 12 0.717 0.287 0.563- 6 1.49 13 0.147 0.550 0.648- 7 1.49 14 0.367 0.580 0.757- 7 1.49 15 0.341 0.925 0.505- 18 0.75 16 0.470 0.634 0.294- 8 1.48 17 0.559 0.694 0.519- 8 1.49 18 0.313 0.869 0.546- 15 0.75 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) 0.475074270 0.226765210 0.496565830 0.596424640 0.459920810 0.425741290 0.309442300 0.348807000 0.675108150 0.351121810 0.550804980 0.500583830 0.335055610 0.215288130 0.581621630 0.615889940 0.298917680 0.453287290 0.291062830 0.510731330 0.648849920 0.496174490 0.589651220 0.432711960 0.343454390 0.099240270 0.673159120 0.222899670 0.201601730 0.485087830 0.659664820 0.232986360 0.327615460 0.716577570 0.286678840 0.562700100 0.147348910 0.549876250 0.647748160 0.367080430 0.579679850 0.756983290 0.341299600 0.924778570 0.504547990 0.469734400 0.634353990 0.293847100 0.558502450 0.693611120 0.518695850 0.313277770 0.868824470 0.546202980 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) 0.47507427 0.22676521 0.49656583 0.59642464 0.45992081 0.42574129 0.30944230 0.34880700 0.67510815 0.35112181 0.55080498 0.50058383 0.33505561 0.21528813 0.58162163 0.61588994 0.29891768 0.45328729 0.29106283 0.51073133 0.64884992 0.49617449 0.58965122 0.43271196 0.34345439 0.09924027 0.67315912 0.22289967 0.20160173 0.48508783 0.65966482 0.23298636 0.32761546 0.71657757 0.28667884 0.56270010 0.14734891 0.54987625 0.64774816 0.36708043 0.57967985 0.75698329 0.34129960 0.92477857 0.50454799 0.46973440 0.63435399 0.29384710 0.55850245 0.69361112 0.51869585 0.31327777 0.86882447 0.54620298 position of ions in cartesian coordinates (Angst): 4.75074270 2.26765210 4.96565830 5.96424640 4.59920810 4.25741290 3.09442300 3.48807000 6.75108150 3.51121810 5.50804980 5.00583830 3.35055610 2.15288130 5.81621630 6.15889940 2.98917680 4.53287290 2.91062830 5.10731330 6.48849920 4.96174490 5.89651220 4.32711960 3.43454390 0.99240270 6.73159120 2.22899670 2.01601730 4.85087830 6.59664820 2.32986360 3.27615460 7.16577570 2.86678840 5.62700100 1.47348910 5.49876250 6.47748160 3.67080430 5.79679850 7.56983290 3.41299600 9.24778570 5.04547990 4.69734400 6.34353990 2.93847100 5.58502450 6.93611120 5.18695850 3.13277770 8.68824470 5.46202980 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1343 Maximum index for augmentation-charges 4066 (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) : 0.3712195E+03 (-0.1432344E+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 = 1095.80419809 -Hartree energ DENC = -2887.34480222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15161682 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00191485 eigenvalues EBANDS = -270.11442975 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.21948609 eV energy without entropy = 371.22140094 energy(sigma->0) = 371.22012437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3674257E+03 (-0.3554952E+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 = 1095.80419809 -Hartree energ DENC = -2887.34480222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15161682 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01152992 eigenvalues EBANDS = -637.55353376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.79382684 eV energy without entropy = 3.78229692 energy(sigma->0) = 3.78998353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1003296E+03 (-0.1000287E+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 = 1095.80419809 -Hartree energ DENC = -2887.34480222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15161682 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01523196 eigenvalues EBANDS = -737.88685468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.53579204 eV energy without entropy = -96.55102400 energy(sigma->0) = -96.54086936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4557842E+01 (-0.4545744E+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 = 1095.80419809 -Hartree energ DENC = -2887.34480222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15161682 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01932168 eigenvalues EBANDS = -742.44878678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.09363442 eV energy without entropy = -101.11295609 energy(sigma->0) = -101.10007498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9135351E-01 (-0.9129650E-01) number of electron 50.0000026 magnetization augmentation part 2.6918797 magnetization Broyden mixing: rms(total) = 0.22637E+01 rms(broyden)= 0.22628E+01 rms(prec ) = 0.27656E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -2887.34480222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15161682 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01899997 eigenvalues EBANDS = -742.53981858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.18498793 eV energy without entropy = -101.20398789 energy(sigma->0) = -101.19132125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8607965E+01 (-0.3068442E+01) number of electron 50.0000020 magnetization augmentation part 2.1232341 magnetization Broyden mixing: rms(total) = 0.11850E+01 rms(broyden)= 0.11846E+01 rms(prec ) = 0.13169E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1908 1.1908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -2988.71158291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.95875831 PAW double counting = 3150.58058181 -3088.95834369 entropy T*S EENTRO = 0.01963675 eigenvalues EBANDS = -637.90542228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.57702273 eV energy without entropy = -92.59665948 energy(sigma->0) = -92.58356831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8493915E+00 (-0.1739959E+00) number of electron 50.0000020 magnetization augmentation part 2.0374756 magnetization Broyden mixing: rms(total) = 0.48010E+00 rms(broyden)= 0.48004E+00 rms(prec ) = 0.58363E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2801 1.1162 1.4440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3015.02748008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11978362 PAW double counting = 4854.96221304 -4793.45981059 entropy T*S EENTRO = 0.01783562 eigenvalues EBANDS = -612.77952210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72763120 eV energy without entropy = -91.74546682 energy(sigma->0) = -91.73357641 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3736088E+00 (-0.5466255E-01) number of electron 50.0000020 magnetization augmentation part 2.0581058 magnetization Broyden mixing: rms(total) = 0.16102E+00 rms(broyden)= 0.16100E+00 rms(prec ) = 0.22001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4717 2.1937 1.1106 1.1106 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3030.53913282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41098793 PAW double counting = 5626.56434651 -5565.07054410 entropy T*S EENTRO = 0.01568357 eigenvalues EBANDS = -598.17471281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35402244 eV energy without entropy = -91.36970601 energy(sigma->0) = -91.35925030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8068783E-01 (-0.1303401E-01) number of electron 50.0000020 magnetization augmentation part 2.0589250 magnetization Broyden mixing: rms(total) = 0.42002E-01 rms(broyden)= 0.41981E-01 rms(prec ) = 0.84651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5740 2.4356 1.0922 1.0922 1.6760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3046.26260313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40987142 PAW double counting = 5925.95062168 -5864.51264759 entropy T*S EENTRO = 0.01514635 eigenvalues EBANDS = -583.31307263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27333461 eV energy without entropy = -91.28848097 energy(sigma->0) = -91.27838340 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8669968E-02 (-0.3959417E-02) number of electron 50.0000020 magnetization augmentation part 2.0494200 magnetization Broyden mixing: rms(total) = 0.28442E-01 rms(broyden)= 0.28431E-01 rms(prec ) = 0.51944E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6479 2.4830 2.4830 0.9591 1.1572 1.1572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3055.79587570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78092120 PAW double counting = 5939.06802742 -5877.64118064 entropy T*S EENTRO = 0.01563582 eigenvalues EBANDS = -574.13154203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26466465 eV energy without entropy = -91.28030047 energy(sigma->0) = -91.26987659 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4328183E-02 (-0.1089778E-02) number of electron 50.0000020 magnetization augmentation part 2.0558303 magnetization Broyden mixing: rms(total) = 0.13886E-01 rms(broyden)= 0.13878E-01 rms(prec ) = 0.29538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6270 2.7522 1.8700 1.8340 0.9713 1.1672 1.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3057.44828334 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70815174 PAW double counting = 5861.23355276 -5799.76288334 entropy T*S EENTRO = 0.01588861 eigenvalues EBANDS = -572.45476854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26899283 eV energy without entropy = -91.28488143 energy(sigma->0) = -91.27428903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3050360E-02 (-0.2510207E-03) number of electron 50.0000020 magnetization augmentation part 2.0550773 magnetization Broyden mixing: rms(total) = 0.86740E-02 rms(broyden)= 0.86732E-02 rms(prec ) = 0.18092E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7939 3.6635 2.5644 2.0398 1.1448 1.1448 0.9771 1.0230 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3060.36744374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81056973 PAW double counting = 5882.71127503 -5821.24078349 entropy T*S EENTRO = 0.01570762 eigenvalues EBANDS = -569.64071762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27204319 eV energy without entropy = -91.28775080 energy(sigma->0) = -91.27727906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3762239E-02 (-0.1345180E-03) number of electron 50.0000020 magnetization augmentation part 2.0545220 magnetization Broyden mixing: rms(total) = 0.55335E-02 rms(broyden)= 0.55319E-02 rms(prec ) = 0.98841E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7476 3.7221 2.4210 2.1471 0.9369 1.1524 1.1524 1.2243 1.2243 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3061.97072493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81365414 PAW double counting = 5874.06260177 -5812.58694787 entropy T*S EENTRO = 0.01572719 eigenvalues EBANDS = -568.04946501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27580543 eV energy without entropy = -91.29153262 energy(sigma->0) = -91.28104783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 794 total energy-change (2. order) :-0.3244059E-02 (-0.9883394E-04) number of electron 50.0000020 magnetization augmentation part 2.0548197 magnetization Broyden mixing: rms(total) = 0.49014E-02 rms(broyden)= 0.48990E-02 rms(prec ) = 0.74927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8388 5.0668 2.5475 2.3412 1.1265 1.1265 0.9140 1.0686 1.1791 1.1791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3062.42968688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81546792 PAW double counting = 5878.89265706 -5817.41864415 entropy T*S EENTRO = 0.01609688 eigenvalues EBANDS = -567.59428961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27904949 eV energy without entropy = -91.29514637 energy(sigma->0) = -91.28441511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1329853E-02 (-0.3613581E-04) number of electron 50.0000020 magnetization augmentation part 2.0537412 magnetization Broyden mixing: rms(total) = 0.37448E-02 rms(broyden)= 0.37436E-02 rms(prec ) = 0.53892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8651 5.7597 2.7396 2.1499 1.9803 1.1330 1.1330 0.9513 0.9513 0.9264 0.9264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3062.80348941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82623056 PAW double counting = 5884.65741968 -5823.18665475 entropy T*S EENTRO = 0.01601116 eigenvalues EBANDS = -567.22924587 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28037934 eV energy without entropy = -91.29639050 energy(sigma->0) = -91.28571639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1071229E-02 (-0.2156825E-04) number of electron 50.0000020 magnetization augmentation part 2.0537947 magnetization Broyden mixing: rms(total) = 0.14728E-02 rms(broyden)= 0.14710E-02 rms(prec ) = 0.25233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9915 6.8436 3.1233 2.5408 2.0025 1.1664 1.1664 1.1235 1.0150 0.9334 0.9960 0.9960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3062.77736097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81862605 PAW double counting = 5881.60437826 -5820.13288938 entropy T*S EENTRO = 0.01592721 eigenvalues EBANDS = -567.24948103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28145057 eV energy without entropy = -91.29737777 energy(sigma->0) = -91.28675964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.8175545E-03 (-0.1115770E-04) number of electron 50.0000020 magnetization augmentation part 2.0542159 magnetization Broyden mixing: rms(total) = 0.12643E-02 rms(broyden)= 0.12636E-02 rms(prec ) = 0.17255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0030 7.0859 3.4379 2.5444 2.1805 1.6633 1.1493 1.1493 0.9767 0.9767 0.9097 0.9810 0.9810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3062.71811096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81457507 PAW double counting = 5880.59309484 -5819.12040683 entropy T*S EENTRO = 0.01589590 eigenvalues EBANDS = -567.30666542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28226812 eV energy without entropy = -91.29816402 energy(sigma->0) = -91.28756676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2793029E-03 (-0.2170006E-05) number of electron 50.0000020 magnetization augmentation part 2.0541867 magnetization Broyden mixing: rms(total) = 0.76594E-03 rms(broyden)= 0.76588E-03 rms(prec ) = 0.99072E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1030 7.5315 4.3064 2.7331 2.4964 1.8383 1.0211 1.0211 1.1690 1.1690 1.1383 1.0605 0.9544 0.9001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3062.69160789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81308939 PAW double counting = 5879.24836577 -5817.77531091 entropy T*S EENTRO = 0.01592025 eigenvalues EBANDS = -567.33235334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28254743 eV energy without entropy = -91.29846768 energy(sigma->0) = -91.28785418 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1241326E-03 (-0.2599161E-05) number of electron 50.0000020 magnetization augmentation part 2.0540124 magnetization Broyden mixing: rms(total) = 0.38166E-03 rms(broyden)= 0.38099E-03 rms(prec ) = 0.50294E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0550 7.5964 4.4659 2.5553 2.5553 1.8885 1.4998 1.0292 1.0292 1.1565 1.1565 1.0062 1.0062 0.9124 0.9124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3062.68812659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81328822 PAW double counting = 5879.77720863 -5818.30426194 entropy T*S EENTRO = 0.01594975 eigenvalues EBANDS = -567.33607891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28267156 eV energy without entropy = -91.29862131 energy(sigma->0) = -91.28798814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2089746E-04 (-0.2679773E-06) number of electron 50.0000020 magnetization augmentation part 2.0540361 magnetization Broyden mixing: rms(total) = 0.19962E-03 rms(broyden)= 0.19957E-03 rms(prec ) = 0.26731E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0488 7.8466 4.6114 2.7558 2.4293 1.9405 1.4012 1.4012 1.0385 1.0385 1.1685 1.1685 1.0307 1.0307 0.9566 0.9140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3062.68707052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81332467 PAW double counting = 5880.11175643 -5818.63887100 entropy T*S EENTRO = 0.01593247 eigenvalues EBANDS = -567.33711378 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28269246 eV energy without entropy = -91.29862493 energy(sigma->0) = -91.28800328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.1200987E-04 (-0.2150960E-06) number of electron 50.0000020 magnetization augmentation part 2.0540607 magnetization Broyden mixing: rms(total) = 0.78686E-04 rms(broyden)= 0.78376E-04 rms(prec ) = 0.11723E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0703 7.9210 4.8076 2.6958 2.6958 1.8136 1.8136 1.8019 1.0420 1.0420 1.1719 1.1719 1.2812 1.0140 1.0140 0.9158 0.9233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3062.68866388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81344718 PAW double counting = 5880.05435056 -5818.58150085 entropy T*S EENTRO = 0.01592548 eigenvalues EBANDS = -567.33561223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28270447 eV energy without entropy = -91.29862994 energy(sigma->0) = -91.28801296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.7175791E-05 (-0.8969158E-07) number of electron 50.0000020 magnetization augmentation part 2.0540607 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.80419809 -Hartree energ DENC = -3062.68942475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81345340 PAW double counting = 5880.09212232 -5818.61939353 entropy T*S EENTRO = 0.01592971 eigenvalues EBANDS = -567.33474809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28271164 eV energy without entropy = -91.29864136 energy(sigma->0) = -91.28802155 -------------------------------------------------------------------------------------------------------- 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 -79.7590 2 -79.7237 3 -79.6769 4 -79.7525 5 -93.1210 6 -93.1764 7 -93.1704 8 -93.1463 9 -39.6672 10 -39.6588 11 -39.6836 12 -39.6552 13 -39.7327 14 -39.7126 15 -40.5609 16 -39.7342 17 -39.6939 18 -40.5452 E-fermi : -5.7221 XC(G=0): -2.5789 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3448 2.00000 2 -23.8176 2.00000 3 -23.7936 2.00000 4 -23.2653 2.00000 5 -14.2429 2.00000 6 -13.0872 2.00000 7 -12.9922 2.00000 8 -11.0528 2.00000 9 -10.3571 2.00000 10 -9.6358 2.00000 11 -9.3587 2.00000 12 -9.3356 2.00000 13 -9.1820 2.00000 14 -9.0060 2.00000 15 -8.7398 2.00000 16 -8.6577 2.00000 17 -8.1089 2.00000 18 -7.6584 2.00000 19 -7.5459 2.00000 20 -7.2413 2.00000 21 -7.0477 2.00000 22 -6.8981 2.00000 23 -6.2718 2.00071 24 -6.1331 2.01333 25 -5.8797 1.97369 26 0.1772 0.00000 27 0.3595 0.00000 28 0.5255 0.00000 29 0.5994 0.00000 30 0.7377 0.00000 31 1.1630 0.00000 32 1.3868 0.00000 33 1.5157 0.00000 34 1.5471 0.00000 35 1.7646 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3453 2.00000 2 -23.8181 2.00000 3 -23.7940 2.00000 4 -23.2659 2.00000 5 -14.2431 2.00000 6 -13.0876 2.00000 7 -12.9926 2.00000 8 -11.0533 2.00000 9 -10.3557 2.00000 10 -9.6371 2.00000 11 -9.3586 2.00000 12 -9.3364 2.00000 13 -9.1843 2.00000 14 -9.0061 2.00000 15 -8.7391 2.00000 16 -8.6586 2.00000 17 -8.1091 2.00000 18 -7.6598 2.00000 19 -7.5473 2.00000 20 -7.2415 2.00000 21 -7.0486 2.00000 22 -6.8987 2.00000 23 -6.2717 2.00071 24 -6.1323 2.01351 25 -5.8850 1.98736 26 0.3026 0.00000 27 0.3302 0.00000 28 0.4973 0.00000 29 0.7203 0.00000 30 0.8026 0.00000 31 0.9343 0.00000 32 1.3063 0.00000 33 1.4770 0.00000 34 1.5138 0.00000 35 1.7516 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0.03154 -0.18085 -0.60999 Local -1884.16825 -3341.83380 -658.75284 131.36690 227.30734 1102.59133 n-local 14.90429 14.71001 15.84192 -0.72165 0.77155 1.04055 augment 7.40306 6.96598 7.89233 0.07717 0.14298 0.71071 Kinetic 746.66765 733.20070 761.17565 -0.16427 6.73024 21.91789 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9191870 -2.2870672 -3.0281420 0.0970111 0.0134996 -0.2607716 in kB -4.6770552 -3.6642873 -4.8516205 0.1554290 0.0216287 -0.4178023 external PRESSURE = -4.3976543 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2827116418 eV energy without entropy= -91.2986413554 energy(sigma->0) = -91.28802155 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.980 0.004 4.218 2 1.235 2.975 0.005 4.216 3 1.240 2.962 0.006 4.208 4 1.240 2.965 0.006 4.210 5 0.674 0.957 0.305 1.936 6 0.671 0.952 0.307 1.931 7 0.675 0.956 0.300 1.930 8 0.675 0.959 0.306 1.939 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.71 1.24 26.13 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 158.456 User time (sec): 157.676 System time (sec): 0.780 Elapsed time (sec): 158.578 Maximum memory used (kb): 888764. Average memory used (kb): N/A Minor page faults: 175380 Major page faults: 0 Voluntary context switches: 2655