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 10:05:10 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 0.460 0.260 0.481- 5 1.63 6 1.64 2 0.551 0.480 0.353- 6 1.64 8 1.65 3 0.323 0.366 0.688- 5 1.64 7 1.65 4 0.277 0.626 0.615- 18 0.97 7 1.65 5 0.327 0.247 0.575- 9 1.49 10 1.49 1 1.63 3 1.64 6 0.593 0.340 0.427- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.255 0.510 0.730- 13 1.48 14 1.49 4 1.65 3 1.65 8 0.541 0.644 0.359- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.335 0.116 0.645- 5 1.49 10 0.207 0.255 0.488- 5 1.49 11 0.660 0.253 0.328- 6 1.48 12 0.682 0.372 0.542- 6 1.49 13 0.108 0.493 0.741- 7 1.48 14 0.318 0.552 0.858- 7 1.49 15 0.411 0.687 0.302- 8 1.49 16 0.654 0.704 0.282- 8 1.49 17 0.550 0.691 0.501- 8 1.50 18 0.359 0.678 0.618- 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) 0.460388040 0.259791520 0.480988730 0.550570850 0.479653900 0.352596840 0.322733730 0.365582550 0.687718190 0.277284990 0.626174960 0.614860230 0.327339510 0.246768550 0.575038860 0.592906760 0.340015760 0.427232370 0.254530060 0.509959360 0.729731770 0.540992500 0.643888890 0.358864330 0.334715370 0.116069060 0.645228570 0.207340440 0.255321560 0.487525580 0.659774680 0.253043210 0.327785970 0.682044240 0.371664750 0.542211570 0.107722950 0.492617010 0.741093320 0.318129550 0.551511110 0.857502800 0.410910450 0.687302510 0.301670650 0.653551500 0.704242710 0.281790700 0.550145090 0.690579080 0.501225630 0.359005200 0.678331080 0.617991770 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) 0.46038804 0.25979152 0.48098873 0.55057085 0.47965390 0.35259684 0.32273373 0.36558255 0.68771819 0.27728499 0.62617496 0.61486023 0.32733951 0.24676855 0.57503886 0.59290676 0.34001576 0.42723237 0.25453006 0.50995936 0.72973177 0.54099250 0.64388889 0.35886433 0.33471537 0.11606906 0.64522857 0.20734044 0.25532156 0.48752558 0.65977468 0.25304321 0.32778597 0.68204424 0.37166475 0.54221157 0.10772295 0.49261701 0.74109332 0.31812955 0.55151111 0.85750280 0.41091045 0.68730251 0.30167065 0.65355150 0.70424271 0.28179070 0.55014509 0.69057908 0.50122563 0.35900520 0.67833108 0.61799177 position of ions in cartesian coordinates (Angst): 4.60388040 2.59791520 4.80988730 5.50570850 4.79653900 3.52596840 3.22733730 3.65582550 6.87718190 2.77284990 6.26174960 6.14860230 3.27339510 2.46768550 5.75038860 5.92906760 3.40015760 4.27232370 2.54530060 5.09959360 7.29731770 5.40992500 6.43888890 3.58864330 3.34715370 1.16069060 6.45228570 2.07340440 2.55321560 4.87525580 6.59774680 2.53043210 3.27785970 6.82044240 3.71664750 5.42211570 1.07722950 4.92617010 7.41093320 3.18129550 5.51511110 8.57502800 4.10910450 6.87302510 3.01670650 6.53551500 7.04242710 2.81790700 5.50145090 6.90579080 5.01225630 3.59005200 6.78331080 6.17991770 -------------------------------------------------------------------------------------------------------- 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 218273. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1523. 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 1356 Maximum index for augmentation-charges 4067 (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) : 0.3634855E+03 (-0.1433353E+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 = 851.29762332 -Hartree energ DENC = -2645.09555809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88940080 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01016621 eigenvalues EBANDS = -275.34090808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.48554216 eV energy without entropy = 363.47537595 energy(sigma->0) = 363.48215342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) :-0.3603542E+03 (-0.3480567E+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 = 851.29762332 -Hartree energ DENC = -2645.09555809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88940080 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145609 eigenvalues EBANDS = -635.68643443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.13130569 eV energy without entropy = 3.12984959 energy(sigma->0) = 3.13082032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9872243E+02 (-0.9838268E+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 = 851.29762332 -Hartree energ DENC = -2645.09555809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88940080 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02108418 eigenvalues EBANDS = -734.42849504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59112684 eV energy without entropy = -95.61221101 energy(sigma->0) = -95.59815489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4665660E+01 (-0.4652986E+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 = 851.29762332 -Hartree energ DENC = -2645.09555809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88940080 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03116784 eigenvalues EBANDS = -739.10423874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25678688 eV energy without entropy = -100.28795472 energy(sigma->0) = -100.26717616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8895263E-01 (-0.8891077E-01) number of electron 50.0000139 magnetization augmentation part 2.6719847 magnetization Broyden mixing: rms(total) = 0.22266E+01 rms(broyden)= 0.22256E+01 rms(prec ) = 0.27365E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2645.09555809 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88940080 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03071143 eigenvalues EBANDS = -739.19273497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34573951 eV energy without entropy = -100.37645095 energy(sigma->0) = -100.35597666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8635709E+01 (-0.3091774E+01) number of electron 50.0000122 magnetization augmentation part 2.1102117 magnetization Broyden mixing: rms(total) = 0.11727E+01 rms(broyden)= 0.11723E+01 rms(prec ) = 0.13057E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 1.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2748.23235257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66091962 PAW double counting = 3111.96525705 -3050.38293957 entropy T*S EENTRO = 0.01865290 eigenvalues EBANDS = -632.67234243 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71003048 eV energy without entropy = -91.72868338 energy(sigma->0) = -91.71624811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8170685E+00 (-0.1851330E+00) number of electron 50.0000119 magnetization augmentation part 2.0226960 magnetization Broyden mixing: rms(total) = 0.48386E+00 rms(broyden)= 0.48379E+00 rms(prec ) = 0.58988E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 1.1407 1.3822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2774.63141118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.76316633 PAW double counting = 4751.65354117 -4690.18562602 entropy T*S EENTRO = 0.01791554 eigenvalues EBANDS = -607.44332239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89296203 eV energy without entropy = -90.91087757 energy(sigma->0) = -90.89893387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3800288E+00 (-0.5543552E-01) number of electron 50.0000119 magnetization augmentation part 2.0459910 magnetization Broyden mixing: rms(total) = 0.16881E+00 rms(broyden)= 0.16880E+00 rms(prec ) = 0.22919E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4698 2.2087 1.1004 1.1004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2789.56292478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.99831738 PAW double counting = 5466.23108070 -5404.76562171 entropy T*S EENTRO = 0.01748830 eigenvalues EBANDS = -593.36404765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51293323 eV energy without entropy = -90.53042153 energy(sigma->0) = -90.51876267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8613081E-01 (-0.1364951E-01) number of electron 50.0000119 magnetization augmentation part 2.0493854 magnetization Broyden mixing: rms(total) = 0.42793E-01 rms(broyden)= 0.42770E-01 rms(prec ) = 0.85065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5226 2.3743 1.1092 1.1092 1.4976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2805.62911162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03641193 PAW double counting = 5781.61617637 -5720.20682398 entropy T*S EENTRO = 0.01713227 eigenvalues EBANDS = -578.19336191 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42680242 eV energy without entropy = -90.44393469 energy(sigma->0) = -90.43251318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.5350802E-02 (-0.4651500E-02) number of electron 50.0000119 magnetization augmentation part 2.0382832 magnetization Broyden mixing: rms(total) = 0.31935E-01 rms(broyden)= 0.31921E-01 rms(prec ) = 0.54212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5416 2.2806 2.2806 0.9106 1.1181 1.1181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2814.39336750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40531065 PAW double counting = 5818.31904948 -5756.92347168 entropy T*S EENTRO = 0.01702412 eigenvalues EBANDS = -569.77877120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42145162 eV energy without entropy = -90.43847574 energy(sigma->0) = -90.42712633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3702881E-02 (-0.6802016E-03) number of electron 50.0000119 magnetization augmentation part 2.0405153 magnetization Broyden mixing: rms(total) = 0.14094E-01 rms(broyden)= 0.14092E-01 rms(prec ) = 0.32677E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5486 2.6761 1.9415 1.0341 1.1657 1.2370 1.2370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2815.34492341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35471089 PAW double counting = 5766.07576404 -5704.64710257 entropy T*S EENTRO = 0.01675270 eigenvalues EBANDS = -568.81313065 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42515450 eV energy without entropy = -90.44190719 energy(sigma->0) = -90.43073873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3531569E-02 (-0.7580474E-03) number of electron 50.0000119 magnetization augmentation part 2.0452849 magnetization Broyden mixing: rms(total) = 0.13491E-01 rms(broyden)= 0.13480E-01 rms(prec ) = 0.23634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5170 2.6156 2.6156 0.9518 1.1268 1.1268 1.0911 1.0911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2817.73980169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42334708 PAW double counting = 5763.48365170 -5702.04110173 entropy T*S EENTRO = 0.01641888 eigenvalues EBANDS = -566.50397482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42868607 eV energy without entropy = -90.44510494 energy(sigma->0) = -90.43415903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.2576416E-02 (-0.1797291E-03) number of electron 50.0000119 magnetization augmentation part 2.0436263 magnetization Broyden mixing: rms(total) = 0.76365E-02 rms(broyden)= 0.76350E-02 rms(prec ) = 0.14770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6495 3.3187 2.5381 2.0661 0.9324 1.0904 1.0904 1.0800 1.0800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2818.65441994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41293181 PAW double counting = 5745.27245531 -5683.82825599 entropy T*S EENTRO = 0.01650413 eigenvalues EBANDS = -565.58325232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43126248 eV energy without entropy = -90.44776661 energy(sigma->0) = -90.43676386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3131985E-02 (-0.1333938E-03) number of electron 50.0000119 magnetization augmentation part 2.0423780 magnetization Broyden mixing: rms(total) = 0.59938E-02 rms(broyden)= 0.59910E-02 rms(prec ) = 0.93710E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7159 4.4412 2.4735 2.3442 1.1365 1.1365 1.0560 0.9044 0.9755 0.9755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2820.09004079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44763017 PAW double counting = 5754.93841764 -5693.49460901 entropy T*S EENTRO = 0.01643772 eigenvalues EBANDS = -564.18500471 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43439447 eV energy without entropy = -90.45083219 energy(sigma->0) = -90.43987371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2025426E-02 (-0.3491615E-04) number of electron 50.0000119 magnetization augmentation part 2.0413793 magnetization Broyden mixing: rms(total) = 0.46200E-02 rms(broyden)= 0.46190E-02 rms(prec ) = 0.68304E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7955 5.2710 2.6646 2.3680 1.5135 1.0706 1.0706 1.0765 1.0765 0.9219 0.9219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2820.59611285 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46110255 PAW double counting = 5759.60495447 -5698.16417070 entropy T*S EENTRO = 0.01635328 eigenvalues EBANDS = -563.69132115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43641990 eV energy without entropy = -90.45277317 energy(sigma->0) = -90.44187099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1619654E-02 (-0.9158749E-04) number of electron 50.0000119 magnetization augmentation part 2.0434352 magnetization Broyden mixing: rms(total) = 0.38804E-02 rms(broyden)= 0.38760E-02 rms(prec ) = 0.52733E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8929 6.0902 3.0512 2.5901 1.8398 1.0225 1.0225 1.1428 1.1428 1.1104 0.9368 0.8727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2820.51526425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44500313 PAW double counting = 5754.05424147 -5692.60890349 entropy T*S EENTRO = 0.01629071 eigenvalues EBANDS = -563.76218164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43803955 eV energy without entropy = -90.45433026 energy(sigma->0) = -90.44346979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.7024915E-03 (-0.1546572E-04) number of electron 50.0000119 magnetization augmentation part 2.0433286 magnetization Broyden mixing: rms(total) = 0.24923E-02 rms(broyden)= 0.24920E-02 rms(prec ) = 0.31401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8606 6.4686 3.0848 2.5283 2.0763 1.0263 1.0263 1.1471 1.1471 1.0625 0.8971 0.9314 0.9314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2820.57671532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44510515 PAW double counting = 5756.34490922 -5694.89997561 entropy T*S EENTRO = 0.01633499 eigenvalues EBANDS = -563.70117499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43874204 eV energy without entropy = -90.45507703 energy(sigma->0) = -90.44418704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2128866E-03 (-0.8406360E-05) number of electron 50.0000119 magnetization augmentation part 2.0430772 magnetization Broyden mixing: rms(total) = 0.99847E-03 rms(broyden)= 0.99721E-03 rms(prec ) = 0.13561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9240 6.8865 3.3575 2.4600 2.4600 1.5687 1.0499 1.0499 1.1700 1.1700 1.0414 1.0414 0.8780 0.8780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2820.54175689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44299404 PAW double counting = 5756.57423548 -5695.12911400 entropy T*S EENTRO = 0.01634013 eigenvalues EBANDS = -563.73442820 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43895493 eV energy without entropy = -90.45529506 energy(sigma->0) = -90.44440164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 543 total energy-change (2. order) :-0.1859609E-03 (-0.3643861E-05) number of electron 50.0000119 magnetization augmentation part 2.0427093 magnetization Broyden mixing: rms(total) = 0.49797E-03 rms(broyden)= 0.49712E-03 rms(prec ) = 0.67970E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9366 7.2780 4.0663 2.6719 2.2551 1.7319 1.0270 1.0270 1.1085 1.1085 1.0896 1.0896 0.9595 0.8498 0.8498 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2820.55410752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44408424 PAW double counting = 5758.14044386 -5696.69583656 entropy T*S EENTRO = 0.01633528 eigenvalues EBANDS = -563.72283469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43914089 eV energy without entropy = -90.45547617 energy(sigma->0) = -90.44458598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3004932E-04 (-0.4929188E-06) number of electron 50.0000119 magnetization augmentation part 2.0426439 magnetization Broyden mixing: rms(total) = 0.66353E-03 rms(broyden)= 0.66341E-03 rms(prec ) = 0.82222E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9219 7.4746 4.0759 2.5876 1.9821 1.9821 1.0690 1.0690 1.2656 1.2656 1.2060 1.2060 1.0386 0.8755 0.8755 0.8554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2820.56061979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44461888 PAW double counting = 5758.41507526 -5696.97058380 entropy T*S EENTRO = 0.01634169 eigenvalues EBANDS = -563.71677769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43917094 eV energy without entropy = -90.45551263 energy(sigma->0) = -90.44461817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.3812596E-04 (-0.6896655E-06) number of electron 50.0000119 magnetization augmentation part 2.0426766 magnetization Broyden mixing: rms(total) = 0.53024E-03 rms(broyden)= 0.53013E-03 rms(prec ) = 0.67484E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9606 7.6283 4.5844 2.7397 2.7397 2.1165 1.4787 1.0357 1.0357 1.1068 1.1068 1.1149 1.1149 0.9178 0.9178 0.8855 0.8469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2820.55251281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44446321 PAW double counting = 5757.36327986 -5695.91886688 entropy T*S EENTRO = 0.01634231 eigenvalues EBANDS = -563.72468927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43920906 eV energy without entropy = -90.45555138 energy(sigma->0) = -90.44465650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1420111E-04 (-0.4039544E-06) number of electron 50.0000119 magnetization augmentation part 2.0427246 magnetization Broyden mixing: rms(total) = 0.25298E-03 rms(broyden)= 0.25285E-03 rms(prec ) = 0.31921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9268 7.7112 4.6256 2.7359 2.7359 2.0335 1.7761 1.1047 1.1047 1.0633 1.0633 1.1266 1.1266 0.9912 0.9912 0.8927 0.8927 0.7809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2820.54279573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44398283 PAW double counting = 5757.02839687 -5695.58388749 entropy T*S EENTRO = 0.01633502 eigenvalues EBANDS = -563.73402929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43922326 eV energy without entropy = -90.45555829 energy(sigma->0) = -90.44466827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1953550E-05 (-0.3642859E-06) number of electron 50.0000119 magnetization augmentation part 2.0427246 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 851.29762332 -Hartree energ DENC = -2820.53818049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44363980 PAW double counting = 5757.01916051 -5695.57457487 entropy T*S EENTRO = 0.01633149 eigenvalues EBANDS = -563.73837617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43922522 eV energy without entropy = -90.45555670 energy(sigma->0) = -90.44466905 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6748 2 -79.7021 3 -79.6431 4 -79.6622 5 -93.0608 6 -93.0957 7 -92.9834 8 -92.8528 9 -39.6236 10 -39.6024 11 -39.6480 12 -39.6323 13 -39.6504 14 -39.6492 15 -39.7689 16 -39.7699 17 -39.8999 18 -43.9670 E-fermi : -5.8061 XC(G=0): -2.6553 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2299 2.00000 2 -24.0246 2.00000 3 -23.6826 2.00000 4 -23.3426 2.00000 5 -14.1030 2.00000 6 -13.3714 2.00000 7 -12.6521 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0.187E+02 0.148E+02 0.285E+02 -.523E-03 0.641E-03 0.173E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.60388 2.59792 4.80989 0.171246 0.027745 -0.099284 5.50571 4.79654 3.52597 -0.002955 0.055800 -0.044046 3.22734 3.65583 6.87718 -0.033193 0.190201 0.134237 2.77285 6.26175 6.14860 -0.069688 0.061709 -0.068623 3.27340 2.46769 5.75039 -0.067751 -0.099692 -0.052517 5.92907 3.40016 4.27232 -0.054982 -0.039349 0.050582 2.54530 5.09959 7.29732 0.050973 -0.129012 0.052876 5.40993 6.43889 3.58864 0.016988 -0.017518 0.014836 3.34715 1.16069 6.45229 -0.004124 -0.013184 0.033508 2.07340 2.55322 4.87526 -0.044893 -0.002970 -0.018881 6.59775 2.53043 3.27786 0.015881 -0.037427 -0.047398 6.82044 3.71665 5.42212 0.009193 0.005382 0.052514 1.07723 4.92617 7.41093 -0.050657 -0.004338 -0.014777 3.18130 5.51511 8.57503 0.014517 -0.030701 0.060914 4.10910 6.87303 3.01671 -0.032616 0.014784 -0.023425 6.53551 7.04243 2.81791 -0.004009 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2.948 0.011 4.203 5 0.671 0.963 0.313 1.947 6 0.670 0.960 0.311 1.941 7 0.675 0.964 0.300 1.939 8 0.687 0.977 0.205 1.868 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 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.75 1.15 26.08 total amount of memory used by VASP MPI-rank0 218273. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1523. 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): 159.961 User time (sec): 159.165 System time (sec): 0.796 Elapsed time (sec): 160.202 Maximum memory used (kb): 892036. Average memory used (kb): N/A Minor page faults: 172402 Major page faults: 0 Voluntary context switches: 3376