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 01:02:58 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.467 0.233 0.489- 5 1.64 6 1.65 2 0.518 0.485 0.403- 6 1.63 8 1.66 3 0.323 0.357 0.681- 7 1.64 5 1.65 4 0.343 0.604 0.578- 18 0.97 7 1.65 5 0.329 0.229 0.577- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.584 0.340 0.440- 11 1.48 12 1.49 2 1.63 1 1.65 7 0.279 0.514 0.701- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.526 0.650 0.401- 15 1.49 17 1.50 16 1.50 2 1.66 9 0.329 0.104 0.659- 5 1.49 10 0.212 0.233 0.485- 5 1.49 11 0.646 0.283 0.318- 6 1.48 12 0.683 0.351 0.551- 6 1.49 13 0.131 0.532 0.694- 7 1.49 14 0.341 0.561 0.827- 7 1.49 15 0.403 0.733 0.393- 8 1.49 16 0.593 0.682 0.271- 8 1.50 17 0.605 0.700 0.519- 8 1.50 18 0.297 0.681 0.543- 4 0.97 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) 0.467461970 0.233304890 0.488705180 0.517539000 0.484730570 0.402919420 0.322835520 0.357406470 0.680770030 0.342780330 0.604003240 0.578307020 0.329225470 0.228915670 0.577469650 0.583506960 0.339995140 0.440240940 0.278973210 0.513873780 0.700893650 0.526494820 0.650312410 0.401321750 0.329409660 0.104110830 0.658671960 0.212472920 0.233468140 0.485123650 0.646394270 0.283217820 0.318410670 0.682859330 0.350623430 0.551218070 0.130736490 0.531768020 0.693914700 0.341236860 0.560580690 0.827429590 0.403155570 0.733151740 0.393329690 0.593261900 0.682068450 0.270905850 0.605125200 0.699749440 0.518904870 0.296616620 0.681237200 0.542521310 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) 0.46746197 0.23330489 0.48870518 0.51753900 0.48473057 0.40291942 0.32283552 0.35740647 0.68077003 0.34278033 0.60400324 0.57830702 0.32922547 0.22891567 0.57746965 0.58350696 0.33999514 0.44024094 0.27897321 0.51387378 0.70089365 0.52649482 0.65031241 0.40132175 0.32940966 0.10411083 0.65867196 0.21247292 0.23346814 0.48512365 0.64639427 0.28321782 0.31841067 0.68285933 0.35062343 0.55121807 0.13073649 0.53176802 0.69391470 0.34123686 0.56058069 0.82742959 0.40315557 0.73315174 0.39332969 0.59326190 0.68206845 0.27090585 0.60512520 0.69974944 0.51890487 0.29661662 0.68123720 0.54252131 position of ions in cartesian coordinates (Angst): 4.67461970 2.33304890 4.88705180 5.17539000 4.84730570 4.02919420 3.22835520 3.57406470 6.80770030 3.42780330 6.04003240 5.78307020 3.29225470 2.28915670 5.77469650 5.83506960 3.39995140 4.40240940 2.78973210 5.13873780 7.00893650 5.26494820 6.50312410 4.01321750 3.29409660 1.04110830 6.58671960 2.12472920 2.33468140 4.85123650 6.46394270 2.83217820 3.18410670 6.82859330 3.50623430 5.51218070 1.30736490 5.31768020 6.93914700 3.41236860 5.60580690 8.27429590 4.03155570 7.33151740 3.93329690 5.93261900 6.82068450 2.70905850 6.05125200 6.99749440 5.18904870 2.96616620 6.81237200 5.42521310 -------------------------------------------------------------------------------------------------------- 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 4055 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3704024E+03 (-0.1431313E+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 = 1048.57622209 -Hartree energ DENC = -2841.66547227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21891811 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00182066 eigenvalues EBANDS = -269.45023271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.40243255 eV energy without entropy = 370.40425321 energy(sigma->0) = 370.40303943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3660898E+03 (-0.3531116E+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 = 1048.57622209 -Hartree energ DENC = -2841.66547227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21891811 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00334336 eigenvalues EBANDS = -635.54523915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.31259013 eV energy without entropy = 4.30924677 energy(sigma->0) = 4.31147567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9973218E+02 (-0.9941539E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -2841.66547227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21891811 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02313590 eigenvalues EBANDS = -735.29721398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.41959217 eV energy without entropy = -95.44272807 energy(sigma->0) = -95.42730414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4390063E+01 (-0.4379432E+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 = 1048.57622209 -Hartree energ DENC = -2841.66547227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21891811 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03497131 eigenvalues EBANDS = -739.69911266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.80965543 eV energy without entropy = -99.84462674 energy(sigma->0) = -99.82131254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8509728E-01 (-0.8505876E-01) number of electron 49.9999980 magnetization augmentation part 2.6696217 magnetization Broyden mixing: rms(total) = 0.22153E+01 rms(broyden)= 0.22142E+01 rms(prec ) = 0.27227E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -2841.66547227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21891811 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03418521 eigenvalues EBANDS = -739.78342384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.89475272 eV energy without entropy = -99.92893792 energy(sigma->0) = -99.90614779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8487011E+01 (-0.3001116E+01) number of electron 49.9999986 magnetization augmentation part 2.1153500 magnetization Broyden mixing: rms(total) = 0.11585E+01 rms(broyden)= 0.11581E+01 rms(prec ) = 0.12945E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1785 1.1785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -2943.80819717 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.85265231 PAW double counting = 3097.76470372 -3036.16367696 entropy T*S EENTRO = 0.02141638 eigenvalues EBANDS = -634.28601290 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.40774134 eV energy without entropy = -91.42915772 energy(sigma->0) = -91.41488013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8481763E+00 (-0.1734287E+00) number of electron 49.9999987 magnetization augmentation part 2.0284439 magnetization Broyden mixing: rms(total) = 0.47872E+00 rms(broyden)= 0.47866E+00 rms(prec ) = 0.58772E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2696 1.1266 1.4126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -2970.62088733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.95142411 PAW double counting = 4714.22565733 -4652.74626902 entropy T*S EENTRO = 0.01789568 eigenvalues EBANDS = -608.59875909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55956503 eV energy without entropy = -90.57746071 energy(sigma->0) = -90.56553026 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3965003E+00 (-0.5543076E-01) number of electron 49.9999986 magnetization augmentation part 2.0497667 magnetization Broyden mixing: rms(total) = 0.16462E+00 rms(broyden)= 0.16461E+00 rms(prec ) = 0.22991E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.1901 1.1067 1.1067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -2986.25532206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.19963617 PAW double counting = 5426.27042632 -5364.79752548 entropy T*S EENTRO = 0.01522961 eigenvalues EBANDS = -593.80688256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16306471 eV energy without entropy = -90.17829432 energy(sigma->0) = -90.16814125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9477004E-01 (-0.1340375E-01) number of electron 49.9999986 magnetization augmentation part 2.0533168 magnetization Broyden mixing: rms(total) = 0.43616E-01 rms(broyden)= 0.43594E-01 rms(prec ) = 0.91415E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5373 2.4069 1.1063 1.1063 1.5296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -3002.52329606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20697056 PAW double counting = 5712.60408066 -5651.18311414 entropy T*S EENTRO = 0.01311754 eigenvalues EBANDS = -578.39742651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06829467 eV energy without entropy = -90.08141221 energy(sigma->0) = -90.07266719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9318963E-02 (-0.5701847E-02) number of electron 49.9999986 magnetization augmentation part 2.0416014 magnetization Broyden mixing: rms(total) = 0.34820E-01 rms(broyden)= 0.34805E-01 rms(prec ) = 0.59286E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5874 2.3467 2.3467 0.9392 1.1523 1.1523 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -3012.33958891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60457145 PAW double counting = 5745.35292462 -5683.94656317 entropy T*S EENTRO = 0.01220910 eigenvalues EBANDS = -568.95390209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05897571 eV energy without entropy = -90.07118481 energy(sigma->0) = -90.06304541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4050018E-02 (-0.1370834E-02) number of electron 49.9999986 magnetization augmentation part 2.0479090 magnetization Broyden mixing: rms(total) = 0.13833E-01 rms(broyden)= 0.13827E-01 rms(prec ) = 0.32884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5606 2.6449 2.1778 0.9683 1.2194 1.1766 1.1766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -3013.08696705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50531351 PAW double counting = 5673.85219609 -5612.39908575 entropy T*S EENTRO = 0.01223958 eigenvalues EBANDS = -568.15809540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06302573 eV energy without entropy = -90.07526531 energy(sigma->0) = -90.06710559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1988761E-02 (-0.4594026E-03) number of electron 49.9999986 magnetization augmentation part 2.0490436 magnetization Broyden mixing: rms(total) = 0.13604E-01 rms(broyden)= 0.13601E-01 rms(prec ) = 0.24551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5684 2.7054 2.7054 0.9500 1.2031 1.2031 1.1061 1.1061 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -3015.85280316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59864473 PAW double counting = 5684.48645929 -5623.02821692 entropy T*S EENTRO = 0.01215741 eigenvalues EBANDS = -565.49262913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06501449 eV energy without entropy = -90.07717190 energy(sigma->0) = -90.06906696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3655159E-02 (-0.2314248E-03) number of electron 49.9999986 magnetization augmentation part 2.0465868 magnetization Broyden mixing: rms(total) = 0.74771E-02 rms(broyden)= 0.74746E-02 rms(prec ) = 0.14660E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7367 3.9515 2.4450 2.2909 0.9360 1.0912 1.0912 1.0438 1.0438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -3017.15277995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60608423 PAW double counting = 5677.23766507 -5615.77731727 entropy T*S EENTRO = 0.01202193 eigenvalues EBANDS = -564.20571693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06866965 eV energy without entropy = -90.08069157 energy(sigma->0) = -90.07267696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3534550E-02 (-0.1244762E-03) number of electron 49.9999986 magnetization augmentation part 2.0457947 magnetization Broyden mixing: rms(total) = 0.63359E-02 rms(broyden)= 0.63342E-02 rms(prec ) = 0.95076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7210 4.4822 2.4213 2.4213 1.1728 1.1728 1.0539 0.8967 0.9338 0.9338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -3018.62196810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64467166 PAW double counting = 5689.28958152 -5627.82816396 entropy T*S EENTRO = 0.01199008 eigenvalues EBANDS = -562.77968868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07220420 eV energy without entropy = -90.08419428 energy(sigma->0) = -90.07620089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.2308058E-02 (-0.3322052E-04) number of electron 49.9999986 magnetization augmentation part 2.0455619 magnetization Broyden mixing: rms(total) = 0.36740E-02 rms(broyden)= 0.36733E-02 rms(prec ) = 0.58998E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8456 5.7138 2.7036 2.1654 1.6585 1.0799 1.0799 1.1352 1.1352 0.9343 0.8504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -3018.88557636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64470937 PAW double counting = 5685.69645807 -5624.23685046 entropy T*S EENTRO = 0.01200670 eigenvalues EBANDS = -562.51663285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07451226 eV energy without entropy = -90.08651896 energy(sigma->0) = -90.07851449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1698320E-02 (-0.5723559E-04) number of electron 49.9999986 magnetization augmentation part 2.0469419 magnetization Broyden mixing: rms(total) = 0.32078E-02 rms(broyden)= 0.32049E-02 rms(prec ) = 0.44953E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9317 6.2813 3.0975 2.5246 1.9114 1.0895 1.0895 1.1636 1.1636 1.0815 0.9228 0.9228 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -3018.77503860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62848473 PAW double counting = 5680.98136123 -5619.51938505 entropy T*S EENTRO = 0.01202737 eigenvalues EBANDS = -562.61503355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07621058 eV energy without entropy = -90.08823795 energy(sigma->0) = -90.08021970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.9353135E-03 (-0.1749036E-04) number of electron 49.9999986 magnetization augmentation part 2.0467064 magnetization Broyden mixing: rms(total) = 0.14955E-02 rms(broyden)= 0.14949E-02 rms(prec ) = 0.19103E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9303 6.6468 3.3513 2.5044 2.1155 1.1025 1.1025 1.3342 1.1606 1.1606 0.9367 0.9367 0.8114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -3018.84874480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62975815 PAW double counting = 5683.90698248 -5622.44626849 entropy T*S EENTRO = 0.01200904 eigenvalues EBANDS = -562.54225555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07714589 eV energy without entropy = -90.08915493 energy(sigma->0) = -90.08114890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.3093497E-03 (-0.4755928E-05) number of electron 49.9999986 magnetization augmentation part 2.0466940 magnetization Broyden mixing: rms(total) = 0.71169E-03 rms(broyden)= 0.71119E-03 rms(prec ) = 0.95250E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0394 7.2606 4.0462 2.5662 2.5662 1.7960 1.0825 1.0825 1.1380 1.1380 1.0305 1.0305 0.8871 0.8871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -3018.80606914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62699768 PAW double counting = 5683.98283843 -5622.52183532 entropy T*S EENTRO = 0.01201134 eigenvalues EBANDS = -562.58277151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07745524 eV energy without entropy = -90.08946658 energy(sigma->0) = -90.08145902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 505 total energy-change (2. order) :-0.1671939E-03 (-0.2069471E-05) number of electron 49.9999986 magnetization augmentation part 2.0465541 magnetization Broyden mixing: rms(total) = 0.51917E-03 rms(broyden)= 0.51906E-03 rms(prec ) = 0.64504E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9703 7.4219 4.1771 2.6135 2.3489 1.7241 1.0971 1.0971 1.1525 1.1525 1.0907 1.0907 0.9090 0.9090 0.8002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -3018.79505415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62702475 PAW double counting = 5685.30337806 -5623.84248572 entropy T*S EENTRO = 0.01201084 eigenvalues EBANDS = -562.59386950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07762243 eV energy without entropy = -90.08963328 energy(sigma->0) = -90.08162605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1613397E-04 (-0.1966850E-06) number of electron 49.9999986 magnetization augmentation part 2.0465114 magnetization Broyden mixing: rms(total) = 0.40262E-03 rms(broyden)= 0.40259E-03 rms(prec ) = 0.51717E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0181 7.6548 4.4577 2.6991 2.3764 1.9970 1.7138 1.0981 1.0981 1.1355 1.1355 1.1085 1.1085 0.9058 0.9058 0.8776 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -3018.80309572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62745834 PAW double counting = 5685.29349746 -5623.83266833 entropy T*S EENTRO = 0.01201093 eigenvalues EBANDS = -562.58621452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07763857 eV energy without entropy = -90.08964950 energy(sigma->0) = -90.08164221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.4534534E-04 (-0.6500841E-06) number of electron 49.9999986 magnetization augmentation part 2.0465173 magnetization Broyden mixing: rms(total) = 0.18591E-03 rms(broyden)= 0.18581E-03 rms(prec ) = 0.24192E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0078 7.8263 4.6777 2.9565 2.4849 2.0813 1.2293 1.2293 1.1051 1.1051 1.4111 1.1688 1.1688 0.9568 0.9568 0.8833 0.8833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -3018.80344366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62758925 PAW double counting = 5684.92992381 -5623.46902927 entropy T*S EENTRO = 0.01201337 eigenvalues EBANDS = -562.58611069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07768391 eV energy without entropy = -90.08969728 energy(sigma->0) = -90.08168837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6299344E-05 (-0.2166970E-06) number of electron 49.9999986 magnetization augmentation part 2.0465173 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.57622209 -Hartree energ DENC = -3018.79903414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62741007 PAW double counting = 5684.95055126 -5623.48958142 entropy T*S EENTRO = 0.01201376 eigenvalues EBANDS = -562.59042303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07769021 eV energy without entropy = -90.08970397 energy(sigma->0) = -90.08169480 -------------------------------------------------------------------------------------------------------- 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 -79.5692 2 -79.4527 3 -79.7974 4 -79.9330 5 -93.1507 6 -92.9636 7 -93.1711 8 -92.5985 9 -39.7125 10 -39.6575 11 -39.4732 12 -39.4911 13 -39.8011 14 -39.6931 15 -39.6628 16 -39.1259 17 -39.4238 18 -44.2645 E-fermi : -5.5797 XC(G=0): -2.6180 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4989 2.00000 2 -23.9944 2.00000 3 -23.6557 2.00000 4 -23.2385 2.00000 5 -14.1097 2.00000 6 -13.3275 2.00000 7 -12.7538 2.00000 8 -11.5400 2.00000 9 -10.4713 2.00000 10 -10.0888 2.00000 11 -9.4212 2.00000 12 -9.2785 2.00000 13 -8.9311 2.00000 14 -8.9046 2.00000 15 -8.2958 2.00000 16 -8.1573 2.00000 17 -7.9334 2.00000 18 -7.3404 2.00000 19 -7.2702 2.00000 20 -6.9740 2.00000 21 -6.7702 2.00000 22 -6.2836 2.00001 23 -6.1769 2.00020 24 -6.1218 2.00086 25 -5.7473 1.99819 26 -0.0536 0.00000 27 0.2708 0.00000 28 0.4151 0.00000 29 0.6519 0.00000 30 0.8498 0.00000 31 1.2271 0.00000 32 1.3325 0.00000 33 1.4995 0.00000 34 1.6209 0.00000 35 1.7135 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.4994 2.00000 2 -23.9950 2.00000 3 -23.6561 2.00000 4 -23.2390 2.00000 5 -14.1099 2.00000 6 -13.3280 2.00000 7 -12.7541 2.00000 8 -11.5408 2.00000 9 -10.4702 2.00000 10 -10.0899 2.00000 11 -9.4231 2.00000 12 -9.2786 2.00000 13 -8.9309 2.00000 14 -8.9044 2.00000 15 -8.2962 2.00000 16 -8.1580 2.00000 17 -7.9342 2.00000 18 -7.3409 2.00000 19 -7.2710 2.00000 20 -6.9763 2.00000 21 -6.7711 2.00000 22 -6.2850 2.00001 23 -6.1750 2.00021 24 -6.1231 2.00083 25 -5.7501 2.00443 26 0.1185 0.00000 27 0.2821 0.00000 28 0.4272 0.00000 29 0.6457 0.00000 30 0.7481 0.00000 31 0.9781 0.00000 32 1.2775 0.00000 33 1.4045 0.00000 34 1.6082 0.00000 35 1.6791 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-204.50473 -0.06107 -0.24708 -0.47325 Local -1227.00655 -3369.67103 -1195.92779 63.57531 185.71174 1162.36430 n-local 14.96278 16.78566 16.07008 -1.49465 -0.25698 1.30226 augment 7.83664 5.96403 8.09249 0.68941 0.62164 0.17907 Kinetic 758.57238 713.20813 766.01111 9.37785 10.31329 7.72811 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.8732918 -3.8380410 -1.8573032 0.4771523 -0.2535346 -1.4819356 in kB -3.0013457 -6.1492223 -2.9757291 0.7644827 -0.4062074 -2.3743236 external PRESSURE = -4.0420990 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 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-0.013246 3.42780 6.04003 5.78307 0.036096 0.065894 0.075085 3.29225 2.28916 5.77470 0.085776 0.019165 -0.072392 5.83507 3.39995 4.40241 0.022156 -0.113797 -0.030300 2.78973 5.13874 7.00894 -0.106597 0.038839 0.190491 5.26495 6.50312 4.01322 0.517380 -0.034856 -0.155676 3.29410 1.04111 6.58672 0.020007 0.063898 -0.012089 2.12473 2.33468 4.85124 -0.030365 0.002676 0.005327 6.46394 2.83218 3.18411 0.010353 -0.044540 -0.040530 6.82859 3.50623 5.51218 -0.020638 0.152658 -0.029694 1.30736 5.31768 6.93915 0.013025 -0.106951 0.173921 3.41237 5.60581 8.27430 -0.142310 -0.106458 0.116581 4.03156 7.33152 3.93330 -0.187807 -0.123734 -0.202951 5.93262 6.82068 2.70906 0.181496 0.022619 0.119694 6.05125 6.99749 5.18905 0.013543 -0.043604 -0.174956 2.96617 6.81237 5.42521 -0.162377 -0.020536 0.060223 ----------------------------------------------------------------------------------- total drift: -0.006185 0.002432 -0.003501 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0776902123 eV energy without entropy= -90.0897039741 energy(sigma->0) = -90.08169480 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.969 0.005 4.211 2 1.232 2.976 0.005 4.213 3 1.236 2.974 0.005 4.214 4 1.244 2.965 0.010 4.219 5 0.672 0.954 0.303 1.928 6 0.670 0.957 0.309 1.936 7 0.675 0.965 0.304 1.943 8 0.680 0.958 0.206 1.844 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.154 0.001 0.000 0.155 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.15 26.04 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): 159.187 User time (sec): 158.427 System time (sec): 0.760 Elapsed time (sec): 159.328 Maximum memory used (kb): 887928. Average memory used (kb): N/A Minor page faults: 178366 Major page faults: 0 Voluntary context switches: 2513