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 2024.09.29 23:16:32 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 0.472 0.215 0.488- 6 1.65 5 1.65 2 0.556 0.459 0.402- 8 1.64 6 1.64 3 0.332 0.355 0.674- 7 1.65 5 1.65 4 0.366 0.588 0.543- 8 1.64 7 1.65 5 0.334 0.221 0.578- 9 1.49 10 1.50 3 1.65 1 1.65 6 0.602 0.307 0.444- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.298 0.516 0.675- 14 1.49 13 1.49 4 1.65 3 1.65 8 0.503 0.605 0.454- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.332 0.103 0.668- 5 1.49 10 0.217 0.224 0.486- 5 1.50 11 0.662 0.243 0.324- 6 1.48 12 0.697 0.319 0.558- 6 1.49 13 0.151 0.538 0.666- 7 1.49 14 0.354 0.574 0.799- 7 1.49 15 0.333 0.835 0.416- 18 0.74 16 0.476 0.683 0.331- 8 1.48 17 0.606 0.671 0.540- 8 1.49 18 0.320 0.819 0.487- 15 0.74 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) 0.471752320 0.215401250 0.487550170 0.555985600 0.458542730 0.401610320 0.331902340 0.355092620 0.673948860 0.366347990 0.587745410 0.543464840 0.334157410 0.221120610 0.578067690 0.601683100 0.306606330 0.443631400 0.297574120 0.516124460 0.674750880 0.502804090 0.604557430 0.454194990 0.332364680 0.102708040 0.667848080 0.216635200 0.224132130 0.485692510 0.662464420 0.242607340 0.324394880 0.697077910 0.318734160 0.557647660 0.150751920 0.537531850 0.665871820 0.354463990 0.573921430 0.799218950 0.333052210 0.835489120 0.415707760 0.475884240 0.682797750 0.331187620 0.605502590 0.670686250 0.539552020 0.319681990 0.818719060 0.486717550 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) 0.47175232 0.21540125 0.48755017 0.55598560 0.45854273 0.40161032 0.33190234 0.35509262 0.67394886 0.36634799 0.58774541 0.54346484 0.33415741 0.22112061 0.57806769 0.60168310 0.30660633 0.44363140 0.29757412 0.51612446 0.67475088 0.50280409 0.60455743 0.45419499 0.33236468 0.10270804 0.66784808 0.21663520 0.22413213 0.48569251 0.66246442 0.24260734 0.32439488 0.69707791 0.31873416 0.55764766 0.15075192 0.53753185 0.66587182 0.35446399 0.57392143 0.79921895 0.33305221 0.83548912 0.41570776 0.47588424 0.68279775 0.33118762 0.60550259 0.67068625 0.53955202 0.31968199 0.81871906 0.48671755 position of ions in cartesian coordinates (Angst): 4.71752320 2.15401250 4.87550170 5.55985600 4.58542730 4.01610320 3.31902340 3.55092620 6.73948860 3.66347990 5.87745410 5.43464840 3.34157410 2.21120610 5.78067690 6.01683100 3.06606330 4.43631400 2.97574120 5.16124460 6.74750880 5.02804090 6.04557430 4.54194990 3.32364680 1.02708040 6.67848080 2.16635200 2.24132130 4.85692510 6.62464420 2.42607340 3.24394880 6.97077910 3.18734160 5.57647660 1.50751920 5.37531850 6.65871820 3.54463990 5.73921430 7.99218950 3.33052210 8.35489120 4.15707760 4.75884240 6.82797750 3.31187620 6.05502590 6.70686250 5.39552020 3.19681990 8.18719060 4.86717550 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1345 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3761286E+03 (-0.1428097E+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 = 1100.46639426 -Hartree energ DENC = -2891.27377828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22678948 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00573457 eigenvalues EBANDS = -266.02137689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.12858113 eV energy without entropy = 376.12284656 energy(sigma->0) = 376.12666961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3723439E+03 (-0.3586587E+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 = 1100.46639426 -Hartree energ DENC = -2891.27377828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22678948 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00530977 eigenvalues EBANDS = -638.36485732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.78467591 eV energy without entropy = 3.77936613 energy(sigma->0) = 3.78290598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1005481E+03 (-0.1002176E+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 = 1100.46639426 -Hartree energ DENC = -2891.27377828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22678948 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01526774 eigenvalues EBANDS = -738.92289903 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.76340784 eV energy without entropy = -96.77867558 energy(sigma->0) = -96.76849708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4341548E+01 (-0.4331680E+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 = 1100.46639426 -Hartree energ DENC = -2891.27377828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22678948 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02018887 eigenvalues EBANDS = -743.26936804 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.10495572 eV energy without entropy = -101.12514459 energy(sigma->0) = -101.11168534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8504599E-01 (-0.8500903E-01) number of electron 49.9999887 magnetization augmentation part 2.6967228 magnetization Broyden mixing: rms(total) = 0.22696E+01 rms(broyden)= 0.22687E+01 rms(prec ) = 0.27720E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -2891.27377828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.22678948 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01977392 eigenvalues EBANDS = -743.35399908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.19000171 eV energy without entropy = -101.20977563 energy(sigma->0) = -101.19659302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8624404E+01 (-0.3082633E+01) number of electron 49.9999903 magnetization augmentation part 2.1282925 magnetization Broyden mixing: rms(total) = 0.11903E+01 rms(broyden)= 0.11900E+01 rms(prec ) = 0.13231E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1910 1.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -2993.05910449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.02547859 PAW double counting = 3156.16748032 -3094.55275626 entropy T*S EENTRO = 0.01771728 eigenvalues EBANDS = -638.26595824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.56559735 eV energy without entropy = -92.58331463 energy(sigma->0) = -92.57150311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8722514E+00 (-0.1679241E+00) number of electron 49.9999904 magnetization augmentation part 2.0426616 magnetization Broyden mixing: rms(total) = 0.48083E+00 rms(broyden)= 0.48076E+00 rms(prec ) = 0.58560E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2776 1.1099 1.4453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3019.58337356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19179977 PAW double counting = 4873.43295916 -4811.94150530 entropy T*S EENTRO = 0.01552237 eigenvalues EBANDS = -612.91029388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69334599 eV energy without entropy = -91.70886836 energy(sigma->0) = -91.69852012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3804073E+00 (-0.5601262E-01) number of electron 49.9999903 magnetization augmentation part 2.0617220 magnetization Broyden mixing: rms(total) = 0.16267E+00 rms(broyden)= 0.16265E+00 rms(prec ) = 0.22264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.1888 1.1108 1.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3035.46540902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49581503 PAW double counting = 5644.38830545 -5582.90784245 entropy T*S EENTRO = 0.01419774 eigenvalues EBANDS = -597.93955092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31293871 eV energy without entropy = -91.32713645 energy(sigma->0) = -91.31767129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8378203E-01 (-0.1290975E-01) number of electron 49.9999904 magnetization augmentation part 2.0638387 magnetization Broyden mixing: rms(total) = 0.42746E-01 rms(broyden)= 0.42723E-01 rms(prec ) = 0.86952E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5959 2.4714 1.0955 1.0955 1.7213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3051.33250352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49079370 PAW double counting = 5944.28171904 -5882.85457349 entropy T*S EENTRO = 0.01410240 eigenvalues EBANDS = -582.93024026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22915668 eV energy without entropy = -91.24325908 energy(sigma->0) = -91.23385748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9607194E-02 (-0.4804896E-02) number of electron 49.9999904 magnetization augmentation part 2.0529439 magnetization Broyden mixing: rms(total) = 0.31098E-01 rms(broyden)= 0.31085E-01 rms(prec ) = 0.54111E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6560 2.5079 2.5079 0.9478 1.1582 1.1582 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3061.75181917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89903989 PAW double counting = 5958.75778993 -5897.34615723 entropy T*S EENTRO = 0.01434781 eigenvalues EBANDS = -572.89429617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.21954949 eV energy without entropy = -91.23389730 energy(sigma->0) = -91.22433209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4934144E-02 (-0.1525712E-02) number of electron 49.9999904 magnetization augmentation part 2.0612289 magnetization Broyden mixing: rms(total) = 0.16812E-01 rms(broyden)= 0.16803E-01 rms(prec ) = 0.31295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6891 2.8499 2.0283 2.0283 0.9382 1.1448 1.1448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3062.83698487 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78288673 PAW double counting = 5864.36358569 -5802.90084475 entropy T*S EENTRO = 0.01428748 eigenvalues EBANDS = -571.74895937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22448363 eV energy without entropy = -91.23877111 energy(sigma->0) = -91.22924612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2788439E-02 (-0.3256200E-03) number of electron 49.9999904 magnetization augmentation part 2.0618055 magnetization Broyden mixing: rms(total) = 0.13424E-01 rms(broyden)= 0.13423E-01 rms(prec ) = 0.21131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8265 3.8249 2.6270 1.9707 0.9600 1.0899 1.1566 1.1566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3065.87259832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88629976 PAW double counting = 5888.26475558 -5826.79953618 entropy T*S EENTRO = 0.01424925 eigenvalues EBANDS = -568.82198762 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22727207 eV energy without entropy = -91.24152131 energy(sigma->0) = -91.23202182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.4130551E-02 (-0.2795713E-03) number of electron 49.9999904 magnetization augmentation part 2.0573592 magnetization Broyden mixing: rms(total) = 0.55033E-02 rms(broyden)= 0.54958E-02 rms(prec ) = 0.94057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8625 4.5343 2.5786 2.1786 1.4034 1.1358 1.1358 0.9668 0.9668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3067.67389695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91505231 PAW double counting = 5895.77507078 -5834.31535158 entropy T*S EENTRO = 0.01430902 eigenvalues EBANDS = -567.04813166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23140262 eV energy without entropy = -91.24571164 energy(sigma->0) = -91.23617229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2870405E-02 (-0.4613810E-04) number of electron 49.9999904 magnetization augmentation part 2.0574958 magnetization Broyden mixing: rms(total) = 0.41400E-02 rms(broyden)= 0.41392E-02 rms(prec ) = 0.62054E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0102 5.8822 2.7420 2.5024 1.6939 0.9160 1.0732 1.0732 1.1043 1.1043 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3068.18895459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92171184 PAW double counting = 5901.18689030 -5839.72697929 entropy T*S EENTRO = 0.01433483 eigenvalues EBANDS = -566.54282157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23427303 eV energy without entropy = -91.24860785 energy(sigma->0) = -91.23905130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2288849E-02 (-0.2296041E-04) number of electron 49.9999904 magnetization augmentation part 2.0577684 magnetization Broyden mixing: rms(total) = 0.27611E-02 rms(broyden)= 0.27609E-02 rms(prec ) = 0.38667E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0192 6.4005 2.7963 2.4546 2.0406 1.1561 1.1561 0.9536 1.0210 1.1067 1.1067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3068.37577654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92121550 PAW double counting = 5899.78357643 -5838.32468975 entropy T*S EENTRO = 0.01433286 eigenvalues EBANDS = -566.35676583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23656187 eV energy without entropy = -91.25089473 energy(sigma->0) = -91.24133949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9793648E-03 (-0.2862992E-04) number of electron 49.9999904 magnetization augmentation part 2.0591373 magnetization Broyden mixing: rms(total) = 0.24484E-02 rms(broyden)= 0.24467E-02 rms(prec ) = 0.31473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0499 6.9158 3.2559 2.5551 2.0334 1.1737 1.1737 1.2456 0.9328 0.9328 1.1648 1.1648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3068.12137545 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90363739 PAW double counting = 5891.17863163 -5829.71643108 entropy T*S EENTRO = 0.01431445 eigenvalues EBANDS = -566.59786362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23754124 eV energy without entropy = -91.25185569 energy(sigma->0) = -91.24231272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 589 total energy-change (2. order) :-0.2963602E-03 (-0.4270681E-05) number of electron 49.9999904 magnetization augmentation part 2.0587949 magnetization Broyden mixing: rms(total) = 0.12464E-02 rms(broyden)= 0.12461E-02 rms(prec ) = 0.15845E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1078 7.3463 3.9118 2.6878 2.2984 1.7921 1.1722 1.1722 1.0944 1.0944 0.9138 0.9049 0.9049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3068.17584515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90683981 PAW double counting = 5893.75222550 -5832.29122410 entropy T*S EENTRO = 0.01433032 eigenvalues EBANDS = -566.54570944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23783760 eV energy without entropy = -91.25216792 energy(sigma->0) = -91.24261437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.1991739E-03 (-0.3808450E-05) number of electron 49.9999904 magnetization augmentation part 2.0584736 magnetization Broyden mixing: rms(total) = 0.57576E-03 rms(broyden)= 0.57528E-03 rms(prec ) = 0.72968E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0382 7.4237 4.1090 2.6223 2.3968 1.8184 1.1118 1.1118 1.0293 1.0293 0.9207 0.9207 1.0015 1.0015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3068.16278637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90690062 PAW double counting = 5894.53449038 -5833.07370009 entropy T*S EENTRO = 0.01433066 eigenvalues EBANDS = -566.55881744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23803677 eV energy without entropy = -91.25236744 energy(sigma->0) = -91.24281366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.3198303E-04 (-0.4640170E-06) number of electron 49.9999904 magnetization augmentation part 2.0584329 magnetization Broyden mixing: rms(total) = 0.27047E-03 rms(broyden)= 0.27025E-03 rms(prec ) = 0.36985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0475 7.6734 4.2567 2.5665 2.5665 1.8171 1.1875 1.1875 1.2647 1.1439 1.1439 0.9479 0.9479 0.9806 0.9806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3068.15355863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90650270 PAW double counting = 5894.55005481 -5833.08927607 entropy T*S EENTRO = 0.01432396 eigenvalues EBANDS = -566.56766098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23806876 eV energy without entropy = -91.25239272 energy(sigma->0) = -91.24284341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.4103133E-04 (-0.6465748E-06) number of electron 49.9999904 magnetization augmentation part 2.0584297 magnetization Broyden mixing: rms(total) = 0.35422E-03 rms(broyden)= 0.35410E-03 rms(prec ) = 0.45421E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0593 7.8427 4.7668 2.7819 2.6404 1.9133 1.9133 0.9595 0.9595 1.1178 1.1178 1.0861 1.0861 0.9293 0.9293 0.8462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3068.15447646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90669494 PAW double counting = 5894.95881341 -5833.49811902 entropy T*S EENTRO = 0.01432378 eigenvalues EBANDS = -566.56689190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23810979 eV energy without entropy = -91.25243357 energy(sigma->0) = -91.24288438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1064868E-04 (-0.1375849E-06) number of electron 49.9999904 magnetization augmentation part 2.0584185 magnetization Broyden mixing: rms(total) = 0.25523E-03 rms(broyden)= 0.25522E-03 rms(prec ) = 0.31880E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0412 7.9257 4.9083 2.8512 2.6496 1.9809 1.9809 1.1381 1.1381 1.1216 1.1216 1.0701 1.0701 0.9297 0.9297 0.9217 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3068.15923661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90697789 PAW double counting = 5895.27722422 -5833.81661850 entropy T*S EENTRO = 0.01432656 eigenvalues EBANDS = -566.56233946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23812044 eV energy without entropy = -91.25244699 energy(sigma->0) = -91.24289596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.3664708E-05 (-0.2662852E-06) number of electron 49.9999904 magnetization augmentation part 2.0584185 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.46639426 -Hartree energ DENC = -3068.16549291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90734402 PAW double counting = 5895.44060394 -5833.98010208 entropy T*S EENTRO = 0.01432929 eigenvalues EBANDS = -566.55635181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.23812410 eV energy without entropy = -91.25245339 energy(sigma->0) = -91.24290053 -------------------------------------------------------------------------------------------------------- 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 -79.6748 2 -79.6764 3 -79.7471 4 -79.7368 5 -93.1612 6 -93.1142 7 -93.2012 8 -93.0994 9 -39.6843 10 -39.6592 11 -39.6956 12 -39.6366 13 -39.7614 14 -39.7568 15 -40.4001 16 -39.6433 17 -39.6375 18 -40.4232 E-fermi : -5.7335 XC(G=0): -2.5819 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3337 2.00000 2 -23.7985 2.00000 3 -23.7933 2.00000 4 -23.2423 2.00000 5 -14.2566 2.00000 6 -13.0286 2.00000 7 -13.0240 2.00000 8 -11.0288 2.00000 9 -10.3540 2.00000 10 -9.7816 2.00000 11 -9.5555 2.00000 12 -9.2469 2.00000 13 -9.1722 2.00000 14 -8.8934 2.00000 15 -8.6970 2.00000 16 -8.4729 2.00000 17 -8.0568 2.00000 18 -7.7042 2.00000 19 -7.5988 2.00000 20 -7.1523 2.00000 21 -6.9427 2.00000 22 -6.8012 2.00000 23 -6.2479 2.00167 24 -6.1822 2.00674 25 -5.8981 1.99128 26 0.1855 0.00000 27 0.4152 0.00000 28 0.4474 0.00000 29 0.6188 0.00000 30 0.7851 0.00000 31 1.2958 0.00000 32 1.4019 0.00000 33 1.4947 0.00000 34 1.5454 0.00000 35 1.7737 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3341 2.00000 2 -23.7989 2.00000 3 -23.7938 2.00000 4 -23.2428 2.00000 5 -14.2568 2.00000 6 -13.0291 2.00000 7 -13.0243 2.00000 8 -11.0294 2.00000 9 -10.3527 2.00000 10 -9.7829 2.00000 11 -9.5559 2.00000 12 -9.2475 2.00000 13 -9.1735 2.00000 14 -8.8936 2.00000 15 -8.6971 2.00000 16 -8.4736 2.00000 17 -8.0572 2.00000 18 -7.7050 2.00000 19 -7.5998 2.00000 20 -7.1536 2.00000 21 -6.9439 2.00000 22 -6.8024 2.00000 23 -6.2438 2.00184 24 -6.1833 2.00660 25 -5.9045 2.00561 26 0.3231 0.00000 27 0.3580 0.00000 28 0.5720 0.00000 29 0.6642 0.00000 30 0.7488 0.00000 31 0.9448 0.00000 32 1.3744 0.00000 33 1.4300 0.00000 34 1.7073 0.00000 35 1.7255 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.355E+02 0.194E+03 0.660E+02 0.370E+02 -.213E+03 -.752E+02 -.143E+01 0.187E+02 0.925E+01 0.961E-04 -.895E-03 -.401E-03 -.117E+03 -.420E+02 0.169E+03 0.118E+03 0.432E+02 -.189E+03 -.143E+01 -.129E+01 0.191E+02 -.164E-04 0.773E-04 -.381E-03 0.652E+02 0.620E+02 -.192E+03 -.590E+02 -.675E+02 0.210E+03 -.630E+01 0.550E+01 -.185E+02 -.594E-04 -.929E-05 0.215E-03 0.987E+02 -.152E+03 0.122E+02 -.112E+03 0.163E+03 -.201E+02 0.134E+02 -.105E+02 0.799E+01 -.523E-03 0.521E-03 -.276E-03 0.118E+03 0.140E+03 -.166E+02 -.120E+03 -.142E+03 0.167E+02 0.262E+01 0.211E+01 -.699E-01 0.727E-03 -.110E-03 -.470E-03 -.170E+03 0.757E+02 0.390E+02 0.174E+03 -.762E+02 -.388E+02 -.334E+01 0.487E+00 -.111E+00 -.732E-03 -.452E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.2381241013 eV energy without entropy= -91.2524533930 energy(sigma->0) = -91.24290053 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.968 0.005 4.210 2 1.237 2.976 0.005 4.217 3 1.237 2.970 0.005 4.212 4 1.236 2.977 0.005 4.218 5 0.672 0.952 0.301 1.926 6 0.672 0.957 0.305 1.935 7 0.673 0.956 0.304 1.933 8 0.674 0.961 0.309 1.944 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.160 0.001 0.000 0.161 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.159 0.001 0.000 0.160 -------------------------------------------------- tot 9.17 15.72 1.24 26.14 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 158.579 User time (sec): 157.839 System time (sec): 0.740 Elapsed time (sec): 158.728 Maximum memory used (kb): 894040. Average memory used (kb): N/A Minor page faults: 131102 Major page faults: 0 Voluntary context switches: 2336