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 06:06:19 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 0.465 0.255 0.488- 6 1.64 5 1.64 2 0.547 0.502 0.419- 6 1.63 8 1.64 3 0.292 0.349 0.677- 5 1.64 7 1.64 4 0.275 0.586 0.562- 18 0.97 7 1.65 5 0.326 0.229 0.570- 10 1.49 9 1.49 3 1.64 1 1.64 6 0.593 0.348 0.444- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.251 0.506 0.704- 14 1.49 13 1.50 3 1.64 4 1.65 8 0.568 0.664 0.400- 15 1.48 16 1.49 17 1.49 2 1.64 9 0.341 0.104 0.649- 5 1.49 10 0.216 0.218 0.470- 5 1.49 11 0.648 0.291 0.318- 6 1.49 12 0.695 0.345 0.553- 6 1.49 13 0.108 0.516 0.747- 7 1.50 14 0.343 0.557 0.810- 7 1.49 15 0.438 0.732 0.423- 8 1.48 16 0.611 0.691 0.260- 8 1.49 17 0.672 0.713 0.495- 8 1.49 18 0.222 0.665 0.542- 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) 0.465310480 0.255033080 0.488098160 0.547050850 0.502215080 0.418586840 0.291836810 0.349410250 0.676506870 0.274797510 0.586240430 0.561718020 0.325589320 0.229305520 0.570269970 0.592944950 0.348046880 0.444408260 0.250702910 0.506111240 0.704331510 0.567563840 0.663958990 0.399523610 0.341287430 0.104108950 0.649307970 0.216290420 0.217588110 0.469870990 0.647625740 0.290719030 0.318345630 0.695369130 0.344936570 0.553155490 0.107514980 0.516333530 0.747101420 0.342698630 0.556916200 0.809838680 0.438286310 0.732402740 0.423341220 0.611212660 0.691215430 0.260103010 0.671535340 0.712911740 0.494788850 0.222468720 0.665064080 0.541761640 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) 0.46531048 0.25503308 0.48809816 0.54705085 0.50221508 0.41858684 0.29183681 0.34941025 0.67650687 0.27479751 0.58624043 0.56171802 0.32558932 0.22930552 0.57026997 0.59294495 0.34804688 0.44440826 0.25070291 0.50611124 0.70433151 0.56756384 0.66395899 0.39952361 0.34128743 0.10410895 0.64930797 0.21629042 0.21758811 0.46987099 0.64762574 0.29071903 0.31834563 0.69536913 0.34493657 0.55315549 0.10751498 0.51633353 0.74710142 0.34269863 0.55691620 0.80983868 0.43828631 0.73240274 0.42334122 0.61121266 0.69121543 0.26010301 0.67153534 0.71291174 0.49478885 0.22246872 0.66506408 0.54176164 position of ions in cartesian coordinates (Angst): 4.65310480 2.55033080 4.88098160 5.47050850 5.02215080 4.18586840 2.91836810 3.49410250 6.76506870 2.74797510 5.86240430 5.61718020 3.25589320 2.29305520 5.70269970 5.92944950 3.48046880 4.44408260 2.50702910 5.06111240 7.04331510 5.67563840 6.63958990 3.99523610 3.41287430 1.04108950 6.49307970 2.16290420 2.17588110 4.69870990 6.47625740 2.90719030 3.18345630 6.95369130 3.44936570 5.53155490 1.07514980 5.16333530 7.47101420 3.42698630 5.56916200 8.09838680 4.38286310 7.32402740 4.23341220 6.11212660 6.91215430 2.60103010 6.71535340 7.12911740 4.94788850 2.22468720 6.65064080 5.41761640 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4060 (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) : 0.3656978E+03 (-0.1432576E+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 = 922.07095034 -Hartree energ DENC = -2715.50805435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87810299 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00598082 eigenvalues EBANDS = -273.46204923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.69778693 eV energy without entropy = 365.70376774 energy(sigma->0) = 365.69978053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3638544E+03 (-0.3511700E+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 = 922.07095034 -Hartree energ DENC = -2715.50805435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87810299 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00660263 eigenvalues EBANDS = -637.32902648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.84339312 eV energy without entropy = 1.83679049 energy(sigma->0) = 1.84119224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9776794E+02 (-0.9746178E+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 = 922.07095034 -Hartree energ DENC = -2715.50805435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87810299 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02389153 eigenvalues EBANDS = -735.11425158 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.92454309 eV energy without entropy = -95.94843461 energy(sigma->0) = -95.93250693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.4369522E+01 (-0.4360783E+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 = 922.07095034 -Hartree energ DENC = -2715.50805435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87810299 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02783657 eigenvalues EBANDS = -739.48771835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29406481 eV energy without entropy = -100.32190138 energy(sigma->0) = -100.30334366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8414699E-01 (-0.8411575E-01) number of electron 49.9999953 magnetization augmentation part 2.6840037 magnetization Broyden mixing: rms(total) = 0.22332E+01 rms(broyden)= 0.22321E+01 rms(prec ) = 0.27472E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2715.50805435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87810299 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02768488 eigenvalues EBANDS = -739.57171365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37821180 eV energy without entropy = -100.40589668 energy(sigma->0) = -100.38744009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8711962E+01 (-0.3114039E+01) number of electron 49.9999962 magnetization augmentation part 2.1195824 magnetization Broyden mixing: rms(total) = 0.11657E+01 rms(broyden)= 0.11653E+01 rms(prec ) = 0.13037E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1718 1.1718 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2819.82111839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63253146 PAW double counting = 3115.13733217 -3053.57217441 entropy T*S EENTRO = 0.02539051 eigenvalues EBANDS = -631.77431249 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66624962 eV energy without entropy = -91.69164012 energy(sigma->0) = -91.67471312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8619260E+00 (-0.1789996E+00) number of electron 49.9999961 magnetization augmentation part 2.0363300 magnetization Broyden mixing: rms(total) = 0.48330E+00 rms(broyden)= 0.48323E+00 rms(prec ) = 0.59437E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2708 1.1269 1.4147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2846.83086260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74483864 PAW double counting = 4740.18611224 -4678.74216925 entropy T*S EENTRO = 0.02702460 eigenvalues EBANDS = -605.89536883 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80432366 eV energy without entropy = -90.83134827 energy(sigma->0) = -90.81333186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4121261E+00 (-0.5585043E-01) number of electron 49.9999962 magnetization augmentation part 2.0561477 magnetization Broyden mixing: rms(total) = 0.17019E+00 rms(broyden)= 0.17016E+00 rms(prec ) = 0.23770E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4395 2.1500 1.0843 1.0843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2863.12188867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.03815068 PAW double counting = 5476.30652493 -5414.87780868 entropy T*S EENTRO = 0.02469476 eigenvalues EBANDS = -590.46797215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39219759 eV energy without entropy = -90.41689235 energy(sigma->0) = -90.40042918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9209553E-01 (-0.1326227E-01) number of electron 49.9999961 magnetization augmentation part 2.0626758 magnetization Broyden mixing: rms(total) = 0.51845E-01 rms(broyden)= 0.51793E-01 rms(prec ) = 0.10273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3505 2.2704 1.1334 1.1334 0.8649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2878.12676469 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97903255 PAW double counting = 5778.48391444 -5717.10522833 entropy T*S EENTRO = 0.02663340 eigenvalues EBANDS = -576.26379096 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30010206 eV energy without entropy = -90.32673546 energy(sigma->0) = -90.30897986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1210807E-01 (-0.3676924E-02) number of electron 49.9999961 magnetization augmentation part 2.0550402 magnetization Broyden mixing: rms(total) = 0.35193E-01 rms(broyden)= 0.35181E-01 rms(prec ) = 0.71245E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3454 2.2151 1.5817 1.0383 1.0383 0.8534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2884.46248815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26984832 PAW double counting = 5819.74603370 -5758.38429983 entropy T*S EENTRO = 0.02598828 eigenvalues EBANDS = -570.18917786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28799399 eV energy without entropy = -90.31398227 energy(sigma->0) = -90.29665675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.2075297E-02 (-0.1044279E-02) number of electron 49.9999961 magnetization augmentation part 2.0520026 magnetization Broyden mixing: rms(total) = 0.26040E-01 rms(broyden)= 0.25989E-01 rms(prec ) = 0.54088E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4049 2.3616 2.3616 1.0535 1.0535 0.7997 0.7997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2888.47060803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36549009 PAW double counting = 5791.33268111 -5729.94900320 entropy T*S EENTRO = 0.02453224 eigenvalues EBANDS = -566.29926305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29006929 eV energy without entropy = -90.31460153 energy(sigma->0) = -90.29824670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) :-0.1627726E-02 (-0.3554050E-03) number of electron 49.9999961 magnetization augmentation part 2.0523372 magnetization Broyden mixing: rms(total) = 0.11876E-01 rms(broyden)= 0.11831E-01 rms(prec ) = 0.29166E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4275 2.5921 2.5574 1.1700 1.1700 0.9696 0.7667 0.7667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2891.77535102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45283783 PAW double counting = 5774.25831127 -5712.85915809 entropy T*S EENTRO = 0.02571932 eigenvalues EBANDS = -563.10015786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29169701 eV energy without entropy = -90.31741634 energy(sigma->0) = -90.30027012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3891124E-02 (-0.2996790E-03) number of electron 49.9999961 magnetization augmentation part 2.0542152 magnetization Broyden mixing: rms(total) = 0.95778E-02 rms(broyden)= 0.95753E-02 rms(prec ) = 0.19306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4951 2.9673 2.5551 1.7381 1.1336 1.1336 0.9223 0.7554 0.7554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2893.41053669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46508321 PAW double counting = 5758.40432839 -5696.98760420 entropy T*S EENTRO = 0.02525436 eigenvalues EBANDS = -561.49821476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29558814 eV energy without entropy = -90.32084250 energy(sigma->0) = -90.30400626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.4127335E-02 (-0.1184256E-03) number of electron 49.9999961 magnetization augmentation part 2.0534614 magnetization Broyden mixing: rms(total) = 0.36749E-02 rms(broyden)= 0.36720E-02 rms(prec ) = 0.94177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6842 4.6554 2.5965 2.1627 1.1414 1.1414 1.0478 0.9300 0.7415 0.7415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2895.07476259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49641894 PAW double counting = 5754.45370142 -5693.03662081 entropy T*S EENTRO = 0.02539639 eigenvalues EBANDS = -559.86995035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29971547 eV energy without entropy = -90.32511186 energy(sigma->0) = -90.30818094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2511869E-02 (-0.4863319E-04) number of electron 49.9999961 magnetization augmentation part 2.0527914 magnetization Broyden mixing: rms(total) = 0.36947E-02 rms(broyden)= 0.36933E-02 rms(prec ) = 0.66483E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6709 4.8227 2.6234 2.2785 1.1209 1.1209 1.1566 1.1566 0.9327 0.7484 0.7484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2895.69292645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49756073 PAW double counting = 5752.13482864 -5690.71776113 entropy T*S EENTRO = 0.02530148 eigenvalues EBANDS = -559.25533215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30222734 eV energy without entropy = -90.32752882 energy(sigma->0) = -90.31066117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 797 total energy-change (2. order) :-0.2383604E-02 (-0.4608093E-04) number of electron 49.9999961 magnetization augmentation part 2.0534306 magnetization Broyden mixing: rms(total) = 0.30374E-02 rms(broyden)= 0.30330E-02 rms(prec ) = 0.48538E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7616 5.7699 2.7729 2.3858 1.8337 1.1310 1.1310 0.7506 0.7506 0.9729 0.9729 0.9057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2895.81200788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49227351 PAW double counting = 5753.77602288 -5692.35910960 entropy T*S EENTRO = 0.02547166 eigenvalues EBANDS = -559.13336305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30461095 eV energy without entropy = -90.33008261 energy(sigma->0) = -90.31310150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9320913E-03 (-0.1457394E-04) number of electron 49.9999961 magnetization augmentation part 2.0534845 magnetization Broyden mixing: rms(total) = 0.28056E-02 rms(broyden)= 0.28051E-02 rms(prec ) = 0.38274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7859 6.1574 3.0547 2.5069 2.1030 1.1338 1.1338 0.9372 0.9372 0.7496 0.7496 0.9835 0.9835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2895.78023915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48587456 PAW double counting = 5753.62153908 -5692.20519538 entropy T*S EENTRO = 0.02538672 eigenvalues EBANDS = -559.15901040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30554304 eV energy without entropy = -90.33092976 energy(sigma->0) = -90.31400528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.4149771E-03 (-0.1291967E-04) number of electron 49.9999961 magnetization augmentation part 2.0532874 magnetization Broyden mixing: rms(total) = 0.91447E-03 rms(broyden)= 0.91238E-03 rms(prec ) = 0.14147E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7860 6.6580 3.3294 2.4665 2.0869 1.0194 1.0194 1.1464 1.1464 0.7486 0.7486 1.0407 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2895.81862952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48656782 PAW double counting = 5755.30805908 -5693.89191023 entropy T*S EENTRO = 0.02537743 eigenvalues EBANDS = -559.12152413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30595801 eV energy without entropy = -90.33133544 energy(sigma->0) = -90.31441716 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.1722556E-03 (-0.2651270E-05) number of electron 49.9999961 magnetization augmentation part 2.0531978 magnetization Broyden mixing: rms(total) = 0.71955E-03 rms(broyden)= 0.71908E-03 rms(prec ) = 0.10421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8230 6.9997 3.7262 2.5413 2.2805 1.4414 1.1240 1.1240 1.0440 1.0440 0.9061 0.7494 0.7494 0.8957 0.8957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2895.79956118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48568554 PAW double counting = 5755.44979106 -5694.03335494 entropy T*S EENTRO = 0.02536029 eigenvalues EBANDS = -559.14015257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30613027 eV energy without entropy = -90.33149056 energy(sigma->0) = -90.31458370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 497 total energy-change (2. order) :-0.1536453E-03 (-0.1698267E-05) number of electron 49.9999961 magnetization augmentation part 2.0531454 magnetization Broyden mixing: rms(total) = 0.69179E-03 rms(broyden)= 0.69140E-03 rms(prec ) = 0.91947E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8570 7.3639 4.1379 2.4813 2.4813 1.5063 1.0140 1.0140 1.1523 1.1523 1.2269 0.7503 0.7503 0.9537 0.9537 0.9164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2895.79847109 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48588393 PAW double counting = 5755.24038859 -5693.82371137 entropy T*S EENTRO = 0.02534566 eigenvalues EBANDS = -559.14182117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30628392 eV energy without entropy = -90.33162958 energy(sigma->0) = -90.31473247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.6547960E-04 (-0.7228463E-06) number of electron 49.9999961 magnetization augmentation part 2.0531441 magnetization Broyden mixing: rms(total) = 0.33205E-03 rms(broyden)= 0.33196E-03 rms(prec ) = 0.45892E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9095 7.6649 4.5794 2.6953 2.6953 1.9459 1.3519 0.9829 0.9829 1.0954 1.0954 1.1049 1.1049 0.7495 0.7495 0.9205 0.8333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2895.78702921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48555196 PAW double counting = 5754.71283439 -5693.29604488 entropy T*S EENTRO = 0.02534708 eigenvalues EBANDS = -559.15311027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30634940 eV energy without entropy = -90.33169647 energy(sigma->0) = -90.31479842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.3300428E-04 (-0.8601097E-06) number of electron 49.9999961 magnetization augmentation part 2.0531637 magnetization Broyden mixing: rms(total) = 0.24591E-03 rms(broyden)= 0.24554E-03 rms(prec ) = 0.32058E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8825 7.7045 4.8032 2.8586 2.5443 2.0699 1.0398 1.0398 1.1442 1.1442 1.2311 1.0943 1.0943 0.7496 0.7496 0.9291 0.9291 0.8766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2895.78402436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48554347 PAW double counting = 5754.31606902 -5692.89924216 entropy T*S EENTRO = 0.02534964 eigenvalues EBANDS = -559.15617955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30638240 eV energy without entropy = -90.33173204 energy(sigma->0) = -90.31483228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3611626E-05 (-0.1202644E-06) number of electron 49.9999961 magnetization augmentation part 2.0531637 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 922.07095034 -Hartree energ DENC = -2895.78826249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48575512 PAW double counting = 5754.42264480 -5693.00586068 entropy T*S EENTRO = 0.02535609 eigenvalues EBANDS = -559.15212039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30638601 eV energy without entropy = -90.33174210 energy(sigma->0) = -90.31483804 -------------------------------------------------------------------------------------------------------- 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 -79.6486 2 -79.5976 3 -79.5756 4 -79.5369 5 -93.0629 6 -93.0570 7 -92.9356 8 -92.6100 9 -39.6012 10 -39.5805 11 -39.5785 12 -39.5825 13 -39.4990 14 -39.4071 15 -39.5785 16 -39.5747 17 -39.6159 18 -43.9838 E-fermi : -5.6820 XC(G=0): -2.6600 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1721 2.00000 2 -23.9285 2.00000 3 -23.5852 2.00000 4 -23.2729 2.00000 5 -14.0882 2.00000 6 -13.3986 2.00000 7 -12.5153 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-.139E+02 0.296E+02 0.131E+02 0.133E-02 -.232E-02 -.782E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65310 2.55033 4.88098 0.021244 0.056649 0.048056 5.47051 5.02215 4.18587 0.007683 -0.113825 -0.013303 2.91837 3.49410 6.76507 -0.029295 0.028412 0.047481 2.74798 5.86240 5.61718 -0.053426 -0.014302 0.038580 3.25589 2.29306 5.70270 0.012417 0.025076 -0.001008 5.92945 3.48047 4.44408 0.071905 -0.095220 0.007406 2.50703 5.06111 7.04332 -0.012061 -0.093531 0.019407 5.67564 6.63959 3.99524 -0.014352 0.004873 -0.002816 3.41287 1.04109 6.49308 -0.002315 0.018863 -0.023980 2.16290 2.17588 4.69871 -0.028082 -0.007173 0.000738 6.47626 2.90719 3.18346 -0.014198 0.001356 -0.001176 6.95369 3.44937 5.53155 -0.040586 0.001592 -0.003959 1.07515 5.16334 7.47101 0.105921 -0.040282 -0.021029 3.42699 5.56916 8.09839 -0.042087 -0.013384 0.005403 4.38286 7.32403 4.23341 0.003459 0.109339 0.004253 6.11213 6.91215 2.60103 0.092053 0.029595 -0.113915 6.71535 7.12912 4.94789 0.001569 0.038150 0.016370 2.22469 6.65064 5.41762 -0.079850 0.063813 -0.006508 ----------------------------------------------------------------------------------- total drift: 0.001826 -0.006716 0.013287 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3063860113 eV energy without entropy= -90.3317421005 energy(sigma->0) = -90.31483804 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.979 0.004 4.217 2 1.231 2.986 0.004 4.221 3 1.234 2.979 0.005 4.217 4 1.244 2.953 0.010 4.208 5 0.670 0.955 0.310 1.934 6 0.668 0.959 0.315 1.942 7 0.673 0.958 0.300 1.931 8 0.687 0.983 0.207 1.877 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.76 1.16 26.08 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.627 User time (sec): 160.855 System time (sec): 0.772 Elapsed time (sec): 161.849 Maximum memory used (kb): 893084. Average memory used (kb): N/A Minor page faults: 155944 Major page faults: 0 Voluntary context switches: 2860