vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:16:55 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.467 0.237 0.485- 5 1.64 6 1.64 2 0.526 0.480 0.386- 6 1.63 8 1.65 3 0.325 0.364 0.676- 7 1.64 5 1.64 4 0.319 0.613 0.588- 18 0.96 7 1.66 5 0.329 0.236 0.574- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.587 0.337 0.435- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.270 0.514 0.713- 14 1.49 13 1.50 3 1.64 4 1.66 8 0.536 0.646 0.382- 17 1.49 16 1.49 15 1.49 2 1.65 9 0.330 0.112 0.657- 5 1.49 10 0.212 0.239 0.482- 5 1.49 11 0.652 0.272 0.319- 6 1.48 12 0.683 0.357 0.547- 6 1.49 13 0.121 0.515 0.723- 7 1.50 14 0.334 0.557 0.841- 7 1.49 15 0.402 0.706 0.358- 8 1.49 16 0.624 0.684 0.268- 8 1.49 17 0.593 0.698 0.509- 8 1.49 18 0.298 0.707 0.590- 4 0.96 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) 0.466743940 0.237167670 0.485148820 0.526454320 0.480399690 0.385522950 0.325106690 0.364341550 0.676417630 0.319111080 0.612572160 0.588239550 0.329094840 0.235694580 0.574236620 0.586956150 0.337071460 0.434619220 0.270123590 0.514322180 0.712893760 0.536197430 0.645545640 0.381703980 0.329738220 0.112142720 0.656752160 0.212165850 0.239049300 0.481819370 0.652488550 0.271544140 0.318809220 0.683224760 0.356546400 0.546960440 0.120929160 0.514770200 0.723125980 0.334217550 0.556639780 0.840554420 0.402255740 0.706106180 0.357663790 0.624316330 0.684318360 0.268246080 0.593062770 0.697585700 0.508823850 0.297899140 0.706700270 0.589520120 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) 0.46674394 0.23716767 0.48514882 0.52645432 0.48039969 0.38552295 0.32510669 0.36434155 0.67641763 0.31911108 0.61257216 0.58823955 0.32909484 0.23569458 0.57423662 0.58695615 0.33707146 0.43461922 0.27012359 0.51432218 0.71289376 0.53619743 0.64554564 0.38170398 0.32973822 0.11214272 0.65675216 0.21216585 0.23904930 0.48181937 0.65248855 0.27154414 0.31880922 0.68322476 0.35654640 0.54696044 0.12092916 0.51477020 0.72312598 0.33421755 0.55663978 0.84055442 0.40225574 0.70610618 0.35766379 0.62431633 0.68431836 0.26824608 0.59306277 0.69758570 0.50882385 0.29789914 0.70670027 0.58952012 position of ions in cartesian coordinates (Angst): 4.66743940 2.37167670 4.85148820 5.26454320 4.80399690 3.85522950 3.25106690 3.64341550 6.76417630 3.19111080 6.12572160 5.88239550 3.29094840 2.35694580 5.74236620 5.86956150 3.37071460 4.34619220 2.70123590 5.14322180 7.12893760 5.36197430 6.45545640 3.81703980 3.29738220 1.12142720 6.56752160 2.12165850 2.39049300 4.81819370 6.52488550 2.71544140 3.18809220 6.83224760 3.56546400 5.46960440 1.20929160 5.14770200 7.23125980 3.34217550 5.56639780 8.40554420 4.02255740 7.06106180 3.57663790 6.24316330 6.84318360 2.68246080 5.93062770 6.97585700 5.08823850 2.97899140 7.06700270 5.89520120 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4065 (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) : 0.3670336E+03 (-0.1432111E+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 = 962.38601251 -Hartree energ DENC = -2756.14223358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96769886 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00175095 eigenvalues EBANDS = -271.90095212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.03359272 eV energy without entropy = 367.03534366 energy(sigma->0) = 367.03417637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3640308E+03 (-0.3506825E+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 = 962.38601251 -Hartree energ DENC = -2756.14223358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96769886 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144955 eigenvalues EBANDS = -635.93493710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.00280823 eV energy without entropy = 3.00135868 energy(sigma->0) = 3.00232505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9855035E+02 (-0.9823106E+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 = 962.38601251 -Hartree energ DENC = -2756.14223358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96769886 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02486403 eigenvalues EBANDS = -734.50870438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.54754456 eV energy without entropy = -95.57240860 energy(sigma->0) = -95.55583258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4628515E+01 (-0.4618599E+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 = 962.38601251 -Hartree energ DENC = -2756.14223358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96769886 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02928075 eigenvalues EBANDS = -739.14163607 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17605955 eV energy without entropy = -100.20534029 energy(sigma->0) = -100.18581979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9128826E-01 (-0.9125111E-01) number of electron 49.9999901 magnetization augmentation part 2.6731054 magnetization Broyden mixing: rms(total) = 0.22227E+01 rms(broyden)= 0.22216E+01 rms(prec ) = 0.27338E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2756.14223358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96769886 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02897995 eigenvalues EBANDS = -739.23262353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26734781 eV energy without entropy = -100.29632775 energy(sigma->0) = -100.27700779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8596671E+01 (-0.3063876E+01) number of electron 49.9999916 magnetization augmentation part 2.1136335 magnetization Broyden mixing: rms(total) = 0.11634E+01 rms(broyden)= 0.11630E+01 rms(prec ) = 0.13004E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1753 1.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2859.35418818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67467112 PAW double counting = 3104.78459463 -3043.20014816 entropy T*S EENTRO = 0.02581181 eigenvalues EBANDS = -632.62258126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67067633 eV energy without entropy = -91.69648814 energy(sigma->0) = -91.67928027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8461145E+00 (-0.1829414E+00) number of electron 49.9999919 magnetization augmentation part 2.0265074 magnetization Broyden mixing: rms(total) = 0.48271E+00 rms(broyden)= 0.48264E+00 rms(prec ) = 0.59264E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2686 1.1388 1.3984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2886.37340511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.78844662 PAW double counting = 4728.67459031 -4667.21001256 entropy T*S EENTRO = 0.02580550 eigenvalues EBANDS = -606.75115035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82456188 eV energy without entropy = -90.85036738 energy(sigma->0) = -90.83316371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.4027957E+00 (-0.5654975E-01) number of electron 49.9999917 magnetization augmentation part 2.0493982 magnetization Broyden mixing: rms(total) = 0.16852E+00 rms(broyden)= 0.16850E+00 rms(prec ) = 0.23505E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4540 2.1737 1.0942 1.0942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2901.93458881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.04012591 PAW double counting = 5444.93530034 -5383.47689051 entropy T*S EENTRO = 0.02594691 eigenvalues EBANDS = -592.03282374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42176620 eV energy without entropy = -90.44771311 energy(sigma->0) = -90.43041517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9490220E-01 (-0.1330964E-01) number of electron 49.9999918 magnetization augmentation part 2.0537415 magnetization Broyden mixing: rms(total) = 0.47016E-01 rms(broyden)= 0.46988E-01 rms(prec ) = 0.95433E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3929 2.2860 1.1550 1.1550 0.9757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2917.65651037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.02783854 PAW double counting = 5746.25237734 -5684.84853441 entropy T*S EENTRO = 0.02480126 eigenvalues EBANDS = -577.14800006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32686399 eV energy without entropy = -90.35166525 energy(sigma->0) = -90.33513108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9023888E-02 (-0.3754324E-02) number of electron 49.9999918 magnetization augmentation part 2.0456039 magnetization Broyden mixing: rms(total) = 0.33966E-01 rms(broyden)= 0.33950E-01 rms(prec ) = 0.66731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3889 2.1913 1.7222 0.8806 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2924.28588501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31663214 PAW double counting = 5777.61892375 -5716.22886848 entropy T*S EENTRO = 0.02533888 eigenvalues EBANDS = -570.78514508 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31784011 eV energy without entropy = -90.34317898 energy(sigma->0) = -90.32628640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.2179252E-02 (-0.7468258E-03) number of electron 49.9999918 magnetization augmentation part 2.0458409 magnetization Broyden mixing: rms(total) = 0.16331E-01 rms(broyden)= 0.16313E-01 rms(prec ) = 0.42824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4735 2.4601 2.4601 1.0800 1.0800 0.8805 0.8805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2927.48385160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36858222 PAW double counting = 5745.08367104 -5683.66704322 entropy T*S EENTRO = 0.02606772 eigenvalues EBANDS = -567.66860922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32001936 eV energy without entropy = -90.34608708 energy(sigma->0) = -90.32870860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.1893917E-02 (-0.3544080E-03) number of electron 49.9999918 magnetization augmentation part 2.0461859 magnetization Broyden mixing: rms(total) = 0.11353E-01 rms(broyden)= 0.11349E-01 rms(prec ) = 0.26030E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5189 2.7674 2.6174 1.1633 1.1633 1.0342 0.9434 0.9434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2931.06697233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46663912 PAW double counting = 5733.87861902 -5672.44750008 entropy T*S EENTRO = 0.02593461 eigenvalues EBANDS = -564.19979732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32191328 eV energy without entropy = -90.34784789 energy(sigma->0) = -90.33055815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4372147E-02 (-0.2852688E-03) number of electron 49.9999918 magnetization augmentation part 2.0470836 magnetization Broyden mixing: rms(total) = 0.83026E-02 rms(broyden)= 0.82970E-02 rms(prec ) = 0.15791E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6669 3.5232 2.5079 2.3320 1.1226 1.1226 0.9331 0.8971 0.8971 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2932.90592005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47960514 PAW double counting = 5719.10147486 -5657.65887594 entropy T*S EENTRO = 0.02587351 eigenvalues EBANDS = -562.38960665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32628542 eV energy without entropy = -90.35215894 energy(sigma->0) = -90.33490993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.4646478E-02 (-0.1135073E-03) number of electron 49.9999918 magnetization augmentation part 2.0452035 magnetization Broyden mixing: rms(total) = 0.46774E-02 rms(broyden)= 0.46750E-02 rms(prec ) = 0.82287E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7154 4.5041 2.5830 2.2852 1.0943 1.0943 1.0835 0.9404 0.9270 0.9270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2934.39874901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51362357 PAW double counting = 5724.85730926 -5663.41713266 entropy T*S EENTRO = 0.02587630 eigenvalues EBANDS = -560.93302306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33093190 eV energy without entropy = -90.35680820 energy(sigma->0) = -90.33955733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.1760569E-02 (-0.2439162E-04) number of electron 49.9999918 magnetization augmentation part 2.0457878 magnetization Broyden mixing: rms(total) = 0.22770E-02 rms(broyden)= 0.22759E-02 rms(prec ) = 0.49243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7604 5.2131 2.6059 2.3693 1.2448 1.2448 0.9369 1.0626 1.0626 0.9321 0.9321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2934.50071377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50252750 PAW double counting = 5719.20916413 -5657.76671470 entropy T*S EENTRO = 0.02589739 eigenvalues EBANDS = -560.82401673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33269247 eV energy without entropy = -90.35858987 energy(sigma->0) = -90.34132494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1814594E-02 (-0.1612497E-04) number of electron 49.9999918 magnetization augmentation part 2.0460045 magnetization Broyden mixing: rms(total) = 0.14646E-02 rms(broyden)= 0.14640E-02 rms(prec ) = 0.29374E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8502 5.9319 2.8055 2.2773 2.0398 0.9418 0.9418 1.1770 1.1770 0.9207 1.0701 1.0701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2934.58006930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49747253 PAW double counting = 5719.25719869 -5657.81500150 entropy T*S EENTRO = 0.02589553 eigenvalues EBANDS = -560.74116671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33450707 eV energy without entropy = -90.36040259 energy(sigma->0) = -90.34313891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.1066202E-02 (-0.8911088E-05) number of electron 49.9999918 magnetization augmentation part 2.0460095 magnetization Broyden mixing: rms(total) = 0.82438E-03 rms(broyden)= 0.82422E-03 rms(prec ) = 0.14295E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0025 6.9977 3.5990 2.5006 2.3753 0.9329 0.9329 1.1066 1.1066 1.2241 1.2241 1.1118 0.9182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2934.58689441 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49274368 PAW double counting = 5719.47000034 -5658.02782500 entropy T*S EENTRO = 0.02591170 eigenvalues EBANDS = -560.73067328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33557327 eV energy without entropy = -90.36148497 energy(sigma->0) = -90.34421050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.3562271E-03 (-0.4827005E-05) number of electron 49.9999918 magnetization augmentation part 2.0459580 magnetization Broyden mixing: rms(total) = 0.65284E-03 rms(broyden)= 0.65232E-03 rms(prec ) = 0.92426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9261 7.0503 3.6763 2.4614 2.2946 1.4693 1.1571 1.1571 1.0865 1.0865 0.9310 0.9310 0.9132 0.8244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2934.58930113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49224452 PAW double counting = 5720.61259554 -5659.17036238 entropy T*S EENTRO = 0.02590065 eigenvalues EBANDS = -560.72817039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33592949 eV energy without entropy = -90.36183014 energy(sigma->0) = -90.34456304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.6900739E-04 (-0.7526564E-06) number of electron 49.9999918 magnetization augmentation part 2.0459638 magnetization Broyden mixing: rms(total) = 0.39787E-03 rms(broyden)= 0.39764E-03 rms(prec ) = 0.59829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9877 7.4498 4.0878 2.5405 2.3564 1.5910 1.5910 0.9342 0.9342 1.1243 1.1243 1.1032 1.1032 0.9069 0.9802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2934.58035489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49241137 PAW double counting = 5720.74833032 -5659.30613954 entropy T*S EENTRO = 0.02589363 eigenvalues EBANDS = -560.73730308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33599850 eV energy without entropy = -90.36189213 energy(sigma->0) = -90.34462971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.8121158E-04 (-0.1687567E-05) number of electron 49.9999918 magnetization augmentation part 2.0460043 magnetization Broyden mixing: rms(total) = 0.59843E-03 rms(broyden)= 0.59816E-03 rms(prec ) = 0.77663E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9833 7.6505 4.4415 2.6678 2.2844 2.2844 1.3358 1.0734 1.0734 1.0544 1.0544 0.9087 0.9319 0.9319 1.0286 1.0286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2934.57423928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49234265 PAW double counting = 5720.48592294 -5659.04360852 entropy T*S EENTRO = 0.02589790 eigenvalues EBANDS = -560.74355911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33607971 eV energy without entropy = -90.36197762 energy(sigma->0) = -90.34471235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2266787E-04 (-0.3821161E-06) number of electron 49.9999918 magnetization augmentation part 2.0459674 magnetization Broyden mixing: rms(total) = 0.28770E-03 rms(broyden)= 0.28759E-03 rms(prec ) = 0.37584E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9776 7.7469 4.5905 2.7497 2.3950 2.3368 1.2312 1.2312 0.9336 0.9336 1.1742 1.1742 1.1390 1.1390 1.0104 0.9283 0.9283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2934.57955000 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49283679 PAW double counting = 5720.71019375 -5659.26799428 entropy T*S EENTRO = 0.02590054 eigenvalues EBANDS = -560.73865288 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33610238 eV energy without entropy = -90.36200292 energy(sigma->0) = -90.34473589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.9514513E-05 (-0.6863267E-06) number of electron 49.9999918 magnetization augmentation part 2.0459674 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 962.38601251 -Hartree energ DENC = -2934.58210153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49291616 PAW double counting = 5720.71402480 -5659.27192577 entropy T*S EENTRO = 0.02590061 eigenvalues EBANDS = -560.73608987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33611190 eV energy without entropy = -90.36201250 energy(sigma->0) = -90.34474543 -------------------------------------------------------------------------------------------------------- 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 -79.6609 2 -79.5429 3 -79.7078 4 -79.6325 5 -93.1485 6 -93.0109 7 -93.0203 8 -92.5731 9 -39.7350 10 -39.6982 11 -39.5598 12 -39.5802 13 -39.5100 14 -39.5115 15 -39.5126 16 -39.4476 17 -39.5731 18 -44.0945 E-fermi : -5.7056 XC(G=0): -2.6404 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2623 2.00000 2 -23.9753 2.00000 3 -23.6189 2.00000 4 -23.3068 2.00000 5 -14.0530 2.00000 6 -13.3645 2.00000 7 -12.5126 2.00000 8 -11.4642 2.00000 9 -10.4435 2.00000 10 -9.9841 2.00000 11 -9.4171 2.00000 12 -9.3079 2.00000 13 -8.8832 2.00000 14 -8.7070 2.00000 15 -8.3515 2.00000 16 -8.1300 2.00000 17 -7.8324 2.00000 18 -7.2961 2.00000 19 -7.2261 2.00000 20 -7.0585 2.00000 21 -6.7820 2.00000 22 -6.2867 2.00031 23 -6.2735 2.00045 24 -5.9713 2.06805 25 -5.8461 1.92152 26 -0.0128 0.00000 27 0.2195 0.00000 28 0.4278 0.00000 29 0.6400 0.00000 30 0.8827 0.00000 31 1.2357 0.00000 32 1.3787 0.00000 33 1.4666 0.00000 34 1.6148 0.00000 35 1.7256 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2627 2.00000 2 -23.9759 2.00000 3 -23.6192 2.00000 4 -23.3074 2.00000 5 -14.0532 2.00000 6 -13.3648 2.00000 7 -12.5130 2.00000 8 -11.4648 2.00000 9 -10.4423 2.00000 10 -9.9851 2.00000 11 -9.4192 2.00000 12 -9.3082 2.00000 13 -8.8825 2.00000 14 -8.7071 2.00000 15 -8.3520 2.00000 16 -8.1305 2.00000 17 -7.8331 2.00000 18 -7.2968 2.00000 19 -7.2272 2.00000 20 -7.0609 2.00000 21 -6.7830 2.00000 22 -6.2869 2.00031 23 -6.2738 2.00044 24 -5.9673 2.06901 25 -5.8526 1.94295 26 0.1296 0.00000 27 0.2465 0.00000 28 0.4471 0.00000 29 0.6407 0.00000 30 0.7801 0.00000 31 0.9871 0.00000 32 1.3528 0.00000 33 1.3861 0.00000 34 1.6597 0.00000 35 1.8104 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.458E+02 0.191E+03 0.600E+02 0.496E+02 -.209E+03 -.677E+02 -.377E+01 0.189E+02 0.767E+01 0.489E-03 -.149E-03 -.386E-04 -.354E+02 -.404E+02 0.135E+03 0.214E+02 0.371E+02 -.144E+03 0.140E+02 0.343E+01 0.928E+01 -.407E-03 -.805E-04 -.441E-03 0.376E+02 0.681E+02 -.161E+03 -.271E+02 -.728E+02 0.174E+03 -.106E+02 0.467E+01 -.130E+02 0.484E-03 -.361E-03 0.331E-03 0.438E+02 -.132E+03 0.279E+02 -.260E+02 0.111E+03 -.522E+02 -.179E+02 0.206E+02 0.244E+02 0.773E-03 -.353E-05 -.793E-03 0.113E+03 0.142E+03 -.717E+01 -.115E+03 -.144E+03 0.672E+01 0.236E+01 0.234E+01 0.494E+00 -.854E-03 0.346E-03 0.104E-02 -.167E+03 0.608E+02 0.346E+02 0.170E+03 -.613E+02 -.349E+02 -.366E+01 0.393E+00 0.244E+00 0.571E-03 0.166E-02 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3361118956 eV energy without entropy= -90.3620125042 energy(sigma->0) = -90.34474543 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.973 0.005 4.216 2 1.233 2.976 0.005 4.214 3 1.234 2.979 0.005 4.217 4 1.243 2.954 0.010 4.208 5 0.671 0.957 0.307 1.936 6 0.671 0.962 0.312 1.946 7 0.673 0.958 0.299 1.929 8 0.686 0.974 0.202 1.863 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 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 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.211 User time (sec): 157.335 System time (sec): 0.876 Elapsed time (sec): 158.380 Maximum memory used (kb): 889176. Average memory used (kb): N/A Minor page faults: 168155 Major page faults: 0 Voluntary context switches: 2263