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 06:23:14 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 0.461 0.259 0.491- 6 1.63 5 1.64 2 0.529 0.489 0.368- 8 1.64 6 1.65 3 0.315 0.358 0.697- 7 1.64 5 1.65 4 0.264 0.610 0.603- 18 0.97 7 1.65 5 0.328 0.239 0.585- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.584 0.347 0.429- 11 1.48 12 1.49 1 1.63 2 1.65 7 0.247 0.505 0.729- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.557 0.651 0.359- 15 1.48 16 1.50 17 1.50 2 1.64 9 0.342 0.110 0.656- 5 1.49 10 0.208 0.241 0.496- 5 1.49 11 0.643 0.269 0.318- 6 1.48 12 0.683 0.377 0.536- 6 1.49 13 0.100 0.489 0.745- 7 1.49 14 0.314 0.554 0.853- 7 1.49 15 0.432 0.718 0.314- 8 1.48 16 0.668 0.681 0.262- 8 1.50 17 0.594 0.705 0.494- 8 1.50 18 0.340 0.669 0.597- 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) 0.460759260 0.259327460 0.491140920 0.529227420 0.489497190 0.367821350 0.314943820 0.358440600 0.697434500 0.264055350 0.610281030 0.603012660 0.327567080 0.239206670 0.584550270 0.583753210 0.346789120 0.429298460 0.247217680 0.504922760 0.729111690 0.557307790 0.651233830 0.358693740 0.341783900 0.109675230 0.656045420 0.208182050 0.240981900 0.495630260 0.643083160 0.268508120 0.318464070 0.683289750 0.376898020 0.535785700 0.100385600 0.489137340 0.744882060 0.313674750 0.554497880 0.852549410 0.432328380 0.717514180 0.313812870 0.667967140 0.680878880 0.262282290 0.594199430 0.705388920 0.494006630 0.340360430 0.669338890 0.596535730 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) 0.46075926 0.25932746 0.49114092 0.52922742 0.48949719 0.36782135 0.31494382 0.35844060 0.69743450 0.26405535 0.61028103 0.60301266 0.32756708 0.23920667 0.58455027 0.58375321 0.34678912 0.42929846 0.24721768 0.50492276 0.72911169 0.55730779 0.65123383 0.35869374 0.34178390 0.10967523 0.65604542 0.20818205 0.24098190 0.49563026 0.64308316 0.26850812 0.31846407 0.68328975 0.37689802 0.53578570 0.10038560 0.48913734 0.74488206 0.31367475 0.55449788 0.85254941 0.43232838 0.71751418 0.31381287 0.66796714 0.68087888 0.26228229 0.59419943 0.70538892 0.49400663 0.34036043 0.66933889 0.59653573 position of ions in cartesian coordinates (Angst): 4.60759260 2.59327460 4.91140920 5.29227420 4.89497190 3.67821350 3.14943820 3.58440600 6.97434500 2.64055350 6.10281030 6.03012660 3.27567080 2.39206670 5.84550270 5.83753210 3.46789120 4.29298460 2.47217680 5.04922760 7.29111690 5.57307790 6.51233830 3.58693740 3.41783900 1.09675230 6.56045420 2.08182050 2.40981900 4.95630260 6.43083160 2.68508120 3.18464070 6.83289750 3.76898020 5.35785700 1.00385600 4.89137340 7.44882060 3.13674750 5.54497880 8.52549410 4.32328380 7.17514180 3.13812870 6.67967140 6.80878880 2.62282290 5.94199430 7.05388920 4.94006630 3.40360430 6.69338890 5.96535730 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1351 Maximum index for augmentation-charges 4067 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3667617E+03 (-0.1429824E+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 = 850.46288295 -Hartree energ DENC = -2644.64088852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83784111 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00311171 eigenvalues EBANDS = -271.62603359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.76173165 eV energy without entropy = 366.75861994 energy(sigma->0) = 366.76069441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3653967E+03 (-0.3544536E+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 = 850.46288295 -Hartree energ DENC = -2644.64088852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83784111 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00313864 eigenvalues EBANDS = -637.02275359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.36503857 eV energy without entropy = 1.36189993 energy(sigma->0) = 1.36399236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9710461E+02 (-0.9677256E+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 = 850.46288295 -Hartree energ DENC = -2644.64088852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83784111 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02243402 eigenvalues EBANDS = -734.14666333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.73957578 eV energy without entropy = -95.76200980 energy(sigma->0) = -95.74705379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4509640E+01 (-0.4498991E+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 = 850.46288295 -Hartree energ DENC = -2644.64088852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83784111 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02906898 eigenvalues EBANDS = -738.66293827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24921576 eV energy without entropy = -100.27828474 energy(sigma->0) = -100.25890542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8843765E-01 (-0.8839884E-01) number of electron 50.0000139 magnetization augmentation part 2.6730548 magnetization Broyden mixing: rms(total) = 0.22245E+01 rms(broyden)= 0.22235E+01 rms(prec ) = 0.27360E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2644.64088852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83784111 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02874074 eigenvalues EBANDS = -738.75104767 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33765340 eV energy without entropy = -100.36639414 energy(sigma->0) = -100.34723365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8662630E+01 (-0.3095301E+01) number of electron 50.0000118 magnetization augmentation part 2.1105868 magnetization Broyden mixing: rms(total) = 0.11721E+01 rms(broyden)= 0.11717E+01 rms(prec ) = 0.13053E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1679 1.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2747.86028151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61868876 PAW double counting = 3107.76573033 -3046.18421778 entropy T*S EENTRO = 0.02463495 eigenvalues EBANDS = -632.13761205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67502315 eV energy without entropy = -91.69965811 energy(sigma->0) = -91.68323480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8215873E+00 (-0.1832090E+00) number of electron 50.0000115 magnetization augmentation part 2.0223876 magnetization Broyden mixing: rms(total) = 0.48440E+00 rms(broyden)= 0.48433E+00 rms(prec ) = 0.59064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2592 1.1442 1.3741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2774.21443566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72178375 PAW double counting = 4742.15641256 -4680.68782351 entropy T*S EENTRO = 0.02342464 eigenvalues EBANDS = -606.95083174 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85343581 eV energy without entropy = -90.87686044 energy(sigma->0) = -90.86124402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3810271E+00 (-0.5540375E-01) number of electron 50.0000117 magnetization augmentation part 2.0458588 magnetization Broyden mixing: rms(total) = 0.16933E+00 rms(broyden)= 0.16931E+00 rms(prec ) = 0.22995E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.2001 1.1000 1.1000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2789.00344031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95138634 PAW double counting = 5451.27530671 -5389.80743404 entropy T*S EENTRO = 0.02298305 eigenvalues EBANDS = -593.00924462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47240870 eV energy without entropy = -90.49539176 energy(sigma->0) = -90.48006972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8548427E-01 (-0.1356711E-01) number of electron 50.0000118 magnetization augmentation part 2.0494670 magnetization Broyden mixing: rms(total) = 0.42799E-01 rms(broyden)= 0.42776E-01 rms(prec ) = 0.84840E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5294 2.3928 1.1084 1.1084 1.5080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2804.96136430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98659283 PAW double counting = 5763.18650371 -5701.77441228 entropy T*S EENTRO = 0.02286519 eigenvalues EBANDS = -577.94514373 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38692443 eV energy without entropy = -90.40978962 energy(sigma->0) = -90.39454616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4997806E-02 (-0.4783578E-02) number of electron 50.0000117 magnetization augmentation part 2.0386986 magnetization Broyden mixing: rms(total) = 0.32870E-01 rms(broyden)= 0.32855E-01 rms(prec ) = 0.55093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5346 2.2421 2.2421 0.9277 1.1305 1.1305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2813.60882175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35751075 PAW double counting = 5802.65394265 -5741.25736300 entropy T*S EENTRO = 0.02269833 eigenvalues EBANDS = -569.64792776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38192662 eV energy without entropy = -90.40462496 energy(sigma->0) = -90.38949274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3956763E-02 (-0.8419365E-03) number of electron 50.0000117 magnetization augmentation part 2.0426390 magnetization Broyden mixing: rms(total) = 0.11237E-01 rms(broyden)= 0.11232E-01 rms(prec ) = 0.30881E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5392 2.6557 2.1417 1.0537 1.0537 1.1652 1.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2814.20680940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28119494 PAW double counting = 5743.86534449 -5682.43208600 entropy T*S EENTRO = 0.02267508 eigenvalues EBANDS = -569.01423665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38588339 eV energy without entropy = -90.40855846 energy(sigma->0) = -90.39344175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.2481486E-02 (-0.4926961E-03) number of electron 50.0000117 magnetization augmentation part 2.0448194 magnetization Broyden mixing: rms(total) = 0.12087E-01 rms(broyden)= 0.12083E-01 rms(prec ) = 0.22967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5362 2.6753 2.6753 1.1678 1.1678 0.9845 1.0414 1.0414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2816.77331657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36564469 PAW double counting = 5748.37549903 -5686.93442880 entropy T*S EENTRO = 0.02251367 eigenvalues EBANDS = -566.54231104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38836487 eV energy without entropy = -90.41087854 energy(sigma->0) = -90.39586943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3214644E-02 (-0.1668130E-03) number of electron 50.0000117 magnetization augmentation part 2.0433309 magnetization Broyden mixing: rms(total) = 0.82418E-02 rms(broyden)= 0.82397E-02 rms(prec ) = 0.14714E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6605 3.4325 2.3388 2.3388 0.9426 1.0868 1.0868 1.0288 1.0288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2817.95851536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36516547 PAW double counting = 5732.01079621 -5670.56492328 entropy T*S EENTRO = 0.02249139 eigenvalues EBANDS = -565.36462811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39157952 eV energy without entropy = -90.41407091 energy(sigma->0) = -90.39907665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2998593E-02 (-0.1038108E-03) number of electron 50.0000117 magnetization augmentation part 2.0421787 magnetization Broyden mixing: rms(total) = 0.58661E-02 rms(broyden)= 0.58646E-02 rms(prec ) = 0.90048E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7481 4.4563 2.4846 2.4846 1.1780 1.1780 1.0957 0.9089 0.9734 0.9734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2819.41730382 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40994697 PAW double counting = 5745.95812678 -5684.51250901 entropy T*S EENTRO = 0.02245033 eigenvalues EBANDS = -563.95332351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39457811 eV energy without entropy = -90.41702844 energy(sigma->0) = -90.40206155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.2034351E-02 (-0.3651992E-04) number of electron 50.0000117 magnetization augmentation part 2.0417162 magnetization Broyden mixing: rms(total) = 0.36129E-02 rms(broyden)= 0.36118E-02 rms(prec ) = 0.55809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8594 5.6188 2.7079 2.2692 1.7906 1.0283 1.0283 1.1251 1.1251 0.9505 0.9505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2819.85508589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41466221 PAW double counting = 5742.76189895 -5681.31770164 entropy T*S EENTRO = 0.02240637 eigenvalues EBANDS = -563.52082662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39661246 eV energy without entropy = -90.41901883 energy(sigma->0) = -90.40408125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1359379E-02 (-0.5492674E-04) number of electron 50.0000117 magnetization augmentation part 2.0434582 magnetization Broyden mixing: rms(total) = 0.32286E-02 rms(broyden)= 0.32258E-02 rms(prec ) = 0.44369E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8705 5.9700 2.8586 2.6031 1.7810 1.0265 1.0265 1.1494 1.1494 1.1557 0.9380 0.9176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2819.65672013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39442064 PAW double counting = 5737.25224183 -5675.80419421 entropy T*S EENTRO = 0.02240555 eigenvalues EBANDS = -563.70415968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39797184 eV energy without entropy = -90.42037739 energy(sigma->0) = -90.40544036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.6022296E-03 (-0.1393042E-04) number of electron 50.0000117 magnetization augmentation part 2.0430149 magnetization Broyden mixing: rms(total) = 0.16161E-02 rms(broyden)= 0.16156E-02 rms(prec ) = 0.20611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8135 6.1252 2.8909 2.4512 1.9928 1.0466 1.0466 1.2770 1.1375 1.1375 0.9456 0.9456 0.7649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2819.78449206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39953517 PAW double counting = 5740.97046632 -5679.52419421 entropy T*S EENTRO = 0.02243816 eigenvalues EBANDS = -563.58036159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39857407 eV energy without entropy = -90.42101223 energy(sigma->0) = -90.40605346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1540140E-03 (-0.4173411E-05) number of electron 50.0000117 magnetization augmentation part 2.0428192 magnetization Broyden mixing: rms(total) = 0.82831E-03 rms(broyden)= 0.82764E-03 rms(prec ) = 0.12240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8872 6.9123 3.4391 2.5474 2.1381 1.0274 1.0274 1.2943 0.9498 0.9498 1.0825 1.0825 1.0413 1.0413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2819.75891197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39793547 PAW double counting = 5741.35043688 -5679.90428019 entropy T*S EENTRO = 0.02242701 eigenvalues EBANDS = -563.60436942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39872808 eV energy without entropy = -90.42115509 energy(sigma->0) = -90.40620375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.1417576E-03 (-0.1436174E-05) number of electron 50.0000117 magnetization augmentation part 2.0427174 magnetization Broyden mixing: rms(total) = 0.52593E-03 rms(broyden)= 0.52566E-03 rms(prec ) = 0.74139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9116 7.1361 3.9142 2.5746 2.2876 1.5966 1.0716 1.0716 1.0733 1.0733 1.1216 1.1216 0.9587 0.8811 0.8811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2819.76255359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39791735 PAW double counting = 5741.83039729 -5680.38443341 entropy T*S EENTRO = 0.02240331 eigenvalues EBANDS = -563.60063493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39886984 eV energy without entropy = -90.42127315 energy(sigma->0) = -90.40633761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 509 total energy-change (2. order) :-0.7669180E-04 (-0.1302628E-05) number of electron 50.0000117 magnetization augmentation part 2.0427777 magnetization Broyden mixing: rms(total) = 0.29887E-03 rms(broyden)= 0.29859E-03 rms(prec ) = 0.42567E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9242 7.4129 4.1763 2.5598 2.5598 1.6698 1.1070 1.1070 1.0634 1.0634 1.1441 1.1441 1.1483 0.9328 0.9328 0.8411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2819.73730725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39662288 PAW double counting = 5741.57048950 -5680.12420830 entropy T*S EENTRO = 0.02239671 eigenvalues EBANDS = -563.62497421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39894653 eV energy without entropy = -90.42134324 energy(sigma->0) = -90.40641210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.3648718E-04 (-0.3885432E-06) number of electron 50.0000117 magnetization augmentation part 2.0427633 magnetization Broyden mixing: rms(total) = 0.20633E-03 rms(broyden)= 0.20629E-03 rms(prec ) = 0.26357E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9458 7.6954 4.5488 2.6400 2.6400 1.8625 1.2213 1.2213 1.0772 1.0772 1.2867 1.1321 1.1321 0.9398 0.9398 0.8588 0.8588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2819.72905245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39652967 PAW double counting = 5741.74996088 -5680.30379935 entropy T*S EENTRO = 0.02240875 eigenvalues EBANDS = -563.63306466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39898302 eV energy without entropy = -90.42139177 energy(sigma->0) = -90.40645260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1292363E-04 (-0.3730043E-06) number of electron 50.0000117 magnetization augmentation part 2.0427514 magnetization Broyden mixing: rms(total) = 0.34576E-03 rms(broyden)= 0.34566E-03 rms(prec ) = 0.41551E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8878 7.6986 4.6126 2.6986 2.4952 1.9852 1.0932 1.0932 1.0485 1.0485 1.3375 1.0336 1.0336 1.0609 1.0609 0.9488 0.9488 0.8947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2819.73191066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39679989 PAW double counting = 5741.75105137 -5680.30493481 entropy T*S EENTRO = 0.02241738 eigenvalues EBANDS = -563.63045327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39899594 eV energy without entropy = -90.42141332 energy(sigma->0) = -90.40646840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1773581E-05 (-0.6819923E-07) number of electron 50.0000117 magnetization augmentation part 2.0427514 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.46288295 -Hartree energ DENC = -2819.73212104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39676781 PAW double counting = 5741.49304039 -5680.04685433 entropy T*S EENTRO = 0.02240901 eigenvalues EBANDS = -563.63027370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39899772 eV energy without entropy = -90.42140672 energy(sigma->0) = -90.40646739 -------------------------------------------------------------------------------------------------------- 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 -79.7612 2 -79.6786 3 -79.6162 4 -79.6366 5 -93.1396 6 -93.1199 7 -92.9353 8 -92.8236 9 -39.7160 10 -39.6678 11 -39.6549 12 -39.6696 13 -39.5209 14 -39.6060 15 -39.7879 16 -39.7622 17 -39.7978 18 -44.0176 E-fermi : -5.8237 XC(G=0): -2.6695 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2183 2.00000 2 -24.0266 2.00000 3 -23.6644 2.00000 4 -23.3661 2.00000 5 -14.1218 2.00000 6 -13.3559 2.00000 7 -12.6702 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0.278E+02 0.207E+02 0.194E+02 0.793E-03 -.485E-03 0.218E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.60759 2.59327 4.91141 -0.072699 -0.062486 0.041325 5.29227 4.89497 3.67821 0.036483 -0.178294 0.036184 3.14944 3.58441 6.97434 0.082117 -0.219944 -0.140198 2.64055 6.10281 6.03013 -0.124338 0.025167 -0.025039 3.27567 2.39207 5.84550 -0.012759 0.147224 0.082323 5.83753 3.46789 4.29298 0.068715 0.199341 -0.122935 2.47218 5.04923 7.29112 -0.107336 0.079959 0.025245 5.57308 6.51234 3.58694 0.092410 0.106455 0.021964 3.41784 1.09675 6.56045 0.003687 0.009580 0.006682 2.08182 2.40982 4.95630 -0.025311 -0.021409 -0.004166 6.43083 2.68508 3.18464 0.027538 -0.072667 -0.038654 6.83290 3.76898 5.35786 0.026047 -0.027757 0.073147 1.00386 4.89137 7.44882 0.003705 -0.033156 0.013169 3.13675 5.54498 8.52549 0.015248 0.057577 0.010261 4.32328 7.17514 3.13813 -0.080639 0.044730 -0.048257 6.67967 6.80879 2.62282 -0.056953 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2.951 0.010 4.204 5 0.671 0.956 0.306 1.932 6 0.670 0.961 0.311 1.943 7 0.675 0.963 0.301 1.940 8 0.687 0.980 0.205 1.871 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.150 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 161.643 User time (sec): 160.347 System time (sec): 1.296 Elapsed time (sec): 162.019 Maximum memory used (kb): 887196. Average memory used (kb): N/A Minor page faults: 161777 Major page faults: 0 Voluntary context switches: 5959