vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 09:34:25 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 0.481 0.206 0.503- 6 1.64 5 1.65 2 0.575 0.450 0.432- 6 1.64 8 1.64 3 0.315 0.356 0.659- 5 1.64 7 1.64 4 0.351 0.580 0.507- 8 1.65 7 1.65 5 0.339 0.210 0.586- 9 1.48 10 1.49 3 1.64 1 1.65 6 0.612 0.293 0.455- 11 1.48 12 1.48 2 1.64 1 1.64 7 0.289 0.518 0.647- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.497 0.594 0.432- 16 1.49 17 1.49 2 1.64 4 1.65 9 0.342 0.110 0.695- 5 1.48 10 0.231 0.185 0.488- 5 1.49 11 0.662 0.241 0.326- 6 1.48 12 0.714 0.282 0.562- 6 1.48 13 0.143 0.542 0.650- 7 1.49 14 0.359 0.584 0.760- 7 1.49 15 0.339 0.918 0.491- 18 0.75 16 0.471 0.636 0.291- 8 1.49 17 0.584 0.693 0.502- 8 1.49 18 0.308 0.876 0.544- 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) 0.481000690 0.205648490 0.502955200 0.574739250 0.450239070 0.431956880 0.315339960 0.355509950 0.658997560 0.350905440 0.579666780 0.507048740 0.339060760 0.210173880 0.586476740 0.611811680 0.292579250 0.455278240 0.289494730 0.517520400 0.647001410 0.496610760 0.594173400 0.431796130 0.341554630 0.109704490 0.695347410 0.230997270 0.184654870 0.487575560 0.661687530 0.240858300 0.325853710 0.713859750 0.282092250 0.562213050 0.142823190 0.541623130 0.650149560 0.358568690 0.584315600 0.760342240 0.339088150 0.918359760 0.490921950 0.471191760 0.635960890 0.291090440 0.583800350 0.692957830 0.501607160 0.307551170 0.876479550 0.544445710 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) 0.48100069 0.20564849 0.50295520 0.57473925 0.45023907 0.43195688 0.31533996 0.35550995 0.65899756 0.35090544 0.57966678 0.50704874 0.33906076 0.21017388 0.58647674 0.61181168 0.29257925 0.45527824 0.28949473 0.51752040 0.64700141 0.49661076 0.59417340 0.43179613 0.34155463 0.10970449 0.69534741 0.23099727 0.18465487 0.48757556 0.66168753 0.24085830 0.32585371 0.71385975 0.28209225 0.56221305 0.14282319 0.54162313 0.65014956 0.35856869 0.58431560 0.76034224 0.33908815 0.91835976 0.49092195 0.47119176 0.63596089 0.29109044 0.58380035 0.69295783 0.50160716 0.30755117 0.87647955 0.54444571 position of ions in cartesian coordinates (Angst): 4.81000690 2.05648490 5.02955200 5.74739250 4.50239070 4.31956880 3.15339960 3.55509950 6.58997560 3.50905440 5.79666780 5.07048740 3.39060760 2.10173880 5.86476740 6.11811680 2.92579250 4.55278240 2.89494730 5.17520400 6.47001410 4.96610760 5.94173400 4.31796130 3.41554630 1.09704490 6.95347410 2.30997270 1.84654870 4.87575560 6.61687530 2.40858300 3.25853710 7.13859750 2.82092250 5.62213050 1.42823190 5.41623130 6.50149560 3.58568690 5.84315600 7.60342240 3.39088150 9.18359760 4.90921950 4.71191760 6.35960890 2.91090440 5.83800350 6.92957830 5.01607160 3.07551170 8.76479550 5.44445710 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 4057 (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) : 0.3752244E+03 (-0.1428762E+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 = 1086.03114212 -Hartree energ DENC = -2876.87609913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12340749 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01110269 eigenvalues EBANDS = -266.78998535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.22438580 eV energy without entropy = 375.21328311 energy(sigma->0) = 375.22068490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3705466E+03 (-0.3592824E+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 = 1086.03114212 -Hartree energ DENC = -2876.87609913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12340749 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00265278 eigenvalues EBANDS = -637.32813094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.67779031 eV energy without entropy = 4.67513753 energy(sigma->0) = 4.67690605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1011371E+03 (-0.1008295E+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 = 1086.03114212 -Hartree energ DENC = -2876.87609913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12340749 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01383412 eigenvalues EBANDS = -738.47641222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.45930963 eV energy without entropy = -96.47314375 energy(sigma->0) = -96.46392100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4751525E+01 (-0.4739657E+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 = 1086.03114212 -Hartree energ DENC = -2876.87609913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12340749 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01626417 eigenvalues EBANDS = -743.23036696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21083433 eV energy without entropy = -101.22709849 energy(sigma->0) = -101.21625572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9343109E-01 (-0.9338663E-01) number of electron 50.0000001 magnetization augmentation part 2.7036242 magnetization Broyden mixing: rms(total) = 0.22734E+01 rms(broyden)= 0.22725E+01 rms(prec ) = 0.27761E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -2876.87609913 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.12340749 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01603103 eigenvalues EBANDS = -743.32356491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30426542 eV energy without entropy = -101.32029645 energy(sigma->0) = -101.30960910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8669853E+01 (-0.3099490E+01) number of electron 50.0000002 magnetization augmentation part 2.1361039 magnetization Broyden mixing: rms(total) = 0.11897E+01 rms(broyden)= 0.11893E+01 rms(prec ) = 0.13223E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1924 1.1924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -2978.78593117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.95712347 PAW double counting = 3160.85198339 -3099.24949820 entropy T*S EENTRO = 0.01711347 eigenvalues EBANDS = -638.09149624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.63441197 eV energy without entropy = -92.65152543 energy(sigma->0) = -92.64011646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8714947E+00 (-0.1707923E+00) number of electron 50.0000002 magnetization augmentation part 2.0499971 magnetization Broyden mixing: rms(total) = 0.47985E+00 rms(broyden)= 0.47978E+00 rms(prec ) = 0.58367E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2800 1.1131 1.4470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3005.28811914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14512859 PAW double counting = 4881.98700955 -4820.51627853 entropy T*S EENTRO = 0.01480796 eigenvalues EBANDS = -612.77175901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76291727 eV energy without entropy = -91.77772523 energy(sigma->0) = -91.76785326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3779317E+00 (-0.5498637E-01) number of electron 50.0000002 magnetization augmentation part 2.0691200 magnetization Broyden mixing: rms(total) = 0.16119E+00 rms(broyden)= 0.16118E+00 rms(prec ) = 0.22049E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4720 2.1905 1.1128 1.1128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3020.98658228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.45417399 PAW double counting = 5659.33962657 -5597.88335675 entropy T*S EENTRO = 0.01337609 eigenvalues EBANDS = -597.98851651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38498558 eV energy without entropy = -91.39836167 energy(sigma->0) = -91.38944428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8256521E-01 (-0.1273817E-01) number of electron 50.0000002 magnetization augmentation part 2.0705855 magnetization Broyden mixing: rms(total) = 0.42224E-01 rms(broyden)= 0.42204E-01 rms(prec ) = 0.85602E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5849 2.4575 1.0945 1.0945 1.6932 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3036.73366998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45278938 PAW double counting = 5955.57166597 -5894.17137758 entropy T*S EENTRO = 0.01324740 eigenvalues EBANDS = -583.10136886 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30242037 eV energy without entropy = -91.31566776 energy(sigma->0) = -91.30683617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.9238898E-02 (-0.4330011E-02) number of electron 50.0000002 magnetization augmentation part 2.0606157 magnetization Broyden mixing: rms(total) = 0.29642E-01 rms(broyden)= 0.29632E-01 rms(prec ) = 0.52744E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6549 2.5008 2.5008 0.9544 1.1593 1.1593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3046.77964240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84562100 PAW double counting = 5971.28071644 -5909.89308148 entropy T*S EENTRO = 0.01351099 eigenvalues EBANDS = -573.42659932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29318147 eV energy without entropy = -91.30669246 energy(sigma->0) = -91.29768513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4915894E-02 (-0.1279263E-02) number of electron 50.0000002 magnetization augmentation part 2.0678512 magnetization Broyden mixing: rms(total) = 0.15103E-01 rms(broyden)= 0.15095E-01 rms(prec ) = 0.30165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6967 2.8713 2.0399 2.0399 0.9421 1.1433 1.1433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3048.05860928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74579808 PAW double counting = 5885.32919260 -5823.89414198 entropy T*S EENTRO = 0.01351029 eigenvalues EBANDS = -572.10014038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29809736 eV energy without entropy = -91.31160766 energy(sigma->0) = -91.30260079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.3292279E-02 (-0.3054690E-03) number of electron 50.0000002 magnetization augmentation part 2.0679395 magnetization Broyden mixing: rms(total) = 0.10795E-01 rms(broyden)= 0.10794E-01 rms(prec ) = 0.18610E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8246 3.7803 2.5310 2.1529 1.1629 1.1629 0.9375 1.0443 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3051.24507551 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85515786 PAW double counting = 5910.38029390 -5848.94286330 entropy T*S EENTRO = 0.01347055 eigenvalues EBANDS = -569.02866645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30138964 eV energy without entropy = -91.31486019 energy(sigma->0) = -91.30587983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 662 total energy-change (2. order) :-0.3804685E-02 (-0.2043089E-03) number of electron 50.0000002 magnetization augmentation part 2.0647231 magnetization Broyden mixing: rms(total) = 0.49591E-02 rms(broyden)= 0.49544E-02 rms(prec ) = 0.89349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8482 4.2842 2.4549 2.2376 1.4374 0.9470 1.0896 1.1674 1.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3052.95914025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87663041 PAW double counting = 5911.78957909 -5850.35537909 entropy T*S EENTRO = 0.01353457 eigenvalues EBANDS = -567.33671236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30519433 eV energy without entropy = -91.31872889 energy(sigma->0) = -91.30970585 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3394771E-02 (-0.8020794E-04) number of electron 50.0000002 magnetization augmentation part 2.0661962 magnetization Broyden mixing: rms(total) = 0.29774E-02 rms(broyden)= 0.29749E-02 rms(prec ) = 0.51436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9580 5.6689 2.6671 2.3810 1.7771 1.1171 1.1171 0.9087 0.9925 0.9925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3053.18917193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86328935 PAW double counting = 5911.42985076 -5849.99321112 entropy T*S EENTRO = 0.01359885 eigenvalues EBANDS = -567.09923832 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30858910 eV energy without entropy = -91.32218795 energy(sigma->0) = -91.31312205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1248101E-02 (-0.1730643E-04) number of electron 50.0000002 magnetization augmentation part 2.0655067 magnetization Broyden mixing: rms(total) = 0.23958E-02 rms(broyden)= 0.23951E-02 rms(prec ) = 0.37538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9205 5.9716 2.7394 2.0386 2.0386 1.1429 1.1429 0.9333 0.9333 1.1320 1.1320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3053.44304627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87092546 PAW double counting = 5915.04142287 -5853.60760629 entropy T*S EENTRO = 0.01359108 eigenvalues EBANDS = -566.85141735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30983720 eV energy without entropy = -91.32342828 energy(sigma->0) = -91.31436756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1001017E-02 (-0.2265325E-04) number of electron 50.0000002 magnetization augmentation part 2.0657637 magnetization Broyden mixing: rms(total) = 0.17124E-02 rms(broyden)= 0.17105E-02 rms(prec ) = 0.26051E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9945 6.8220 3.1529 2.4999 2.0682 1.1603 1.1603 1.0982 0.9372 0.9372 1.0515 1.0515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3053.32865121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86131014 PAW double counting = 5910.39872682 -5848.96285496 entropy T*S EENTRO = 0.01354432 eigenvalues EBANDS = -566.95920663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31083822 eV energy without entropy = -91.32438254 energy(sigma->0) = -91.31535299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.5198086E-03 (-0.5340694E-05) number of electron 50.0000002 magnetization augmentation part 2.0657223 magnetization Broyden mixing: rms(total) = 0.13618E-02 rms(broyden)= 0.13617E-02 rms(prec ) = 0.18198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9713 7.1087 3.3977 2.5597 2.0295 1.6331 1.1503 1.1503 0.9612 0.9612 0.9455 0.9455 0.8130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3053.37024289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86288383 PAW double counting = 5912.07948879 -5850.64424111 entropy T*S EENTRO = 0.01356028 eigenvalues EBANDS = -566.91910024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31135802 eV energy without entropy = -91.32491831 energy(sigma->0) = -91.31587812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.1685476E-03 (-0.2624021E-05) number of electron 50.0000002 magnetization augmentation part 2.0657511 magnetization Broyden mixing: rms(total) = 0.66455E-03 rms(broyden)= 0.66400E-03 rms(prec ) = 0.92718E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0471 7.3508 4.1075 2.5220 2.5220 1.8565 1.0138 1.0138 1.1528 1.1528 1.0289 1.0289 0.9315 0.9315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3053.34922912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86201795 PAW double counting = 5911.26514805 -5849.82964194 entropy T*S EENTRO = 0.01356970 eigenvalues EBANDS = -566.93968452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31152657 eV energy without entropy = -91.32509627 energy(sigma->0) = -91.31604980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 484 total energy-change (2. order) :-0.1730076E-03 (-0.1968085E-05) number of electron 50.0000002 magnetization augmentation part 2.0656722 magnetization Broyden mixing: rms(total) = 0.24153E-03 rms(broyden)= 0.24124E-03 rms(prec ) = 0.34995E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0368 7.6226 4.4593 2.6945 2.4282 1.9630 1.0033 1.0033 1.1645 1.1645 1.1461 1.1461 0.9338 0.9338 0.8518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3053.32620466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86104705 PAW double counting = 5910.60583107 -5849.17030686 entropy T*S EENTRO = 0.01357360 eigenvalues EBANDS = -566.96193309 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31169958 eV energy without entropy = -91.32527317 energy(sigma->0) = -91.31622411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.2988990E-04 (-0.3118737E-06) number of electron 50.0000002 magnetization augmentation part 2.0656211 magnetization Broyden mixing: rms(total) = 0.20277E-03 rms(broyden)= 0.20270E-03 rms(prec ) = 0.28157E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1162 7.8132 4.7722 2.7591 2.7591 2.1842 1.8846 1.0199 1.0199 1.1716 1.1716 1.3030 1.1168 0.9381 0.9381 0.8922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3053.33566683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86176416 PAW double counting = 5911.05711515 -5849.62173948 entropy T*S EENTRO = 0.01357347 eigenvalues EBANDS = -566.95306926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31172947 eV energy without entropy = -91.32530294 energy(sigma->0) = -91.31625396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 397 total energy-change (2. order) :-0.2409323E-04 (-0.3751323E-06) number of electron 50.0000002 magnetization augmentation part 2.0656105 magnetization Broyden mixing: rms(total) = 0.92008E-04 rms(broyden)= 0.91920E-04 rms(prec ) = 0.12064E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0632 7.9646 4.9876 3.0419 2.6396 2.0838 2.0141 1.0228 1.0228 1.1858 1.1858 1.1154 1.1154 0.9507 0.9507 0.8653 0.8653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3053.33513950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86177055 PAW double counting = 5910.96330035 -5849.52797052 entropy T*S EENTRO = 0.01356833 eigenvalues EBANDS = -566.95357609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31175356 eV energy without entropy = -91.32532189 energy(sigma->0) = -91.31627634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.3647397E-06 (-0.6475859E-07) number of electron 50.0000002 magnetization augmentation part 2.0656105 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1086.03114212 -Hartree energ DENC = -3053.33499542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86174585 PAW double counting = 5910.96858735 -5849.53323654 entropy T*S EENTRO = 0.01356881 eigenvalues EBANDS = -566.95371728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31175393 eV energy without entropy = -91.32532273 energy(sigma->0) = -91.31627686 -------------------------------------------------------------------------------------------------------- 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 -79.6937 2 -79.7223 3 -79.7455 4 -79.7390 5 -93.1305 6 -93.1154 7 -93.1785 8 -93.1571 9 -39.6692 10 -39.6296 11 -39.6722 12 -39.6213 13 -39.7315 14 -39.6819 15 -40.5081 16 -39.6490 17 -39.6414 18 -40.5057 E-fermi : -5.6616 XC(G=0): -2.5841 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3227 2.00000 2 -23.8090 2.00000 3 -23.7839 2.00000 4 -23.2562 2.00000 5 -14.3181 2.00000 6 -13.2082 2.00000 7 -12.9768 2.00000 8 -11.1133 2.00000 9 -10.2849 2.00000 10 -9.5862 2.00000 11 -9.2910 2.00000 12 -9.2589 2.00000 13 -9.1969 2.00000 14 -9.0468 2.00000 15 -8.7330 2.00000 16 -8.6497 2.00000 17 -8.1829 2.00000 18 -7.6218 2.00000 19 -7.4615 2.00000 20 -7.2748 2.00000 21 -7.0895 2.00000 22 -6.8598 2.00000 23 -6.1629 2.00225 24 -6.1487 2.00307 25 -5.8252 1.98889 26 0.1659 0.00000 27 0.3626 0.00000 28 0.5498 0.00000 29 0.5876 0.00000 30 0.8246 0.00000 31 1.2813 0.00000 32 1.3739 0.00000 33 1.5237 0.00000 34 1.5704 0.00000 35 1.8256 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3232 2.00000 2 -23.8096 2.00000 3 -23.7843 2.00000 4 -23.2567 2.00000 5 -14.3183 2.00000 6 -13.2085 2.00000 7 -12.9773 2.00000 8 -11.1139 2.00000 9 -10.2834 2.00000 10 -9.5877 2.00000 11 -9.2911 2.00000 12 -9.2596 2.00000 13 -9.1989 2.00000 14 -9.0474 2.00000 15 -8.7322 2.00000 16 -8.6506 2.00000 17 -8.1830 2.00000 18 -7.6229 2.00000 19 -7.4624 2.00000 20 -7.2756 2.00000 21 -7.0905 2.00000 22 -6.8610 2.00000 23 -6.1627 2.00226 24 -6.1473 2.00317 25 -5.8309 2.00189 26 0.3076 0.00000 27 0.3185 0.00000 28 0.5553 0.00000 29 0.7462 0.00000 30 0.8039 0.00000 31 0.9261 0.00000 32 1.3852 0.00000 33 1.4808 0.00000 34 1.5495 0.00000 35 1.7881 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.465E+02 0.187E+03 0.476E+02 0.482E+02 -.205E+03 -.544E+02 -.185E+01 0.177E+02 0.686E+01 0.107E-03 -.624E-04 -.830E-04 -.157E+03 -.502E+02 0.979E+02 0.166E+03 0.530E+02 -.103E+03 -.837E+01 -.275E+01 0.489E+01 0.148E-03 0.922E-04 -.142E-03 0.953E+02 0.427E+02 -.176E+03 -.951E+02 -.460E+02 0.193E+03 -.148E+00 0.355E+01 -.170E+02 -.224E-03 -.754E-04 0.430E-03 0.122E+03 -.147E+03 0.645E+02 -.139E+03 0.156E+03 -.769E+02 0.163E+02 -.912E+01 0.125E+02 0.191E-03 0.166E-03 -.215E-04 0.104E+03 0.140E+03 -.315E+02 -.107E+03 -.142E+03 0.317E+02 0.270E+01 0.257E+01 -.319E+00 -.105E-03 -.645E-04 0.102E-03 -.167E+03 0.776E+02 0.444E+02 0.170E+03 -.789E+02 -.446E+02 -.345E+01 0.143E+01 0.239E+00 -.519E-04 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3117539268 eV energy without entropy= -91.3253227320 energy(sigma->0) = -91.31627686 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.214 2 1.231 2.988 0.004 4.223 3 1.235 2.976 0.005 4.216 4 1.239 2.965 0.005 4.210 5 0.673 0.955 0.306 1.934 6 0.671 0.959 0.313 1.943 7 0.673 0.955 0.303 1.931 8 0.671 0.954 0.307 1.933 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.152 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.73 1.25 26.15 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 158.848 User time (sec): 158.064 System time (sec): 0.784 Elapsed time (sec): 159.190 Maximum memory used (kb): 890564. Average memory used (kb): N/A Minor page faults: 156071 Major page faults: 0 Voluntary context switches: 4023