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 2024.09.29 22:59:32 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 0.468 0.227 0.482- 5 1.65 6 1.65 2 0.521 0.477 0.400- 6 1.65 8 1.66 3 0.331 0.370 0.666- 7 1.63 5 1.65 4 0.336 0.611 0.578- 18 0.96 7 1.64 5 0.331 0.235 0.572- 9 1.48 10 1.49 1 1.65 3 1.65 6 0.588 0.332 0.439- 11 1.49 12 1.50 2 1.65 1 1.65 7 0.278 0.520 0.701- 14 1.48 13 1.49 3 1.63 4 1.64 8 0.521 0.644 0.405- 16 1.49 15 1.49 17 1.50 2 1.66 9 0.332 0.119 0.665- 5 1.48 10 0.213 0.233 0.481- 5 1.49 11 0.654 0.269 0.321- 6 1.49 12 0.687 0.346 0.550- 6 1.50 13 0.129 0.527 0.703- 7 1.49 14 0.339 0.564 0.828- 7 1.48 15 0.396 0.724 0.398- 8 1.49 16 0.577 0.686 0.274- 8 1.49 17 0.599 0.692 0.524- 8 1.50 18 0.310 0.698 0.545- 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) 0.468230990 0.226656350 0.481781420 0.521433660 0.477317870 0.399860490 0.331329750 0.370080480 0.665823360 0.336203660 0.611251190 0.577871230 0.330922290 0.234736040 0.572106160 0.587920160 0.331846660 0.438599120 0.277555450 0.520123310 0.700517090 0.521329480 0.643544760 0.405202400 0.331504340 0.118964840 0.665049300 0.212844490 0.233121510 0.480607770 0.654295920 0.268861680 0.320853280 0.687110000 0.345929320 0.550462410 0.128800720 0.527014940 0.703021940 0.339072780 0.563942440 0.828201190 0.395839600 0.724042690 0.398256900 0.577340210 0.685640910 0.273596230 0.598511280 0.691667070 0.524104720 0.309841330 0.697775900 0.545143010 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) 0.46823099 0.22665635 0.48178142 0.52143366 0.47731787 0.39986049 0.33132975 0.37008048 0.66582336 0.33620366 0.61125119 0.57787123 0.33092229 0.23473604 0.57210616 0.58792016 0.33184666 0.43859912 0.27755545 0.52012331 0.70051709 0.52132948 0.64354476 0.40520240 0.33150434 0.11896484 0.66504930 0.21284449 0.23312151 0.48060777 0.65429592 0.26886168 0.32085328 0.68711000 0.34592932 0.55046241 0.12880072 0.52701494 0.70302194 0.33907278 0.56394244 0.82820119 0.39583960 0.72404269 0.39825690 0.57734021 0.68564091 0.27359623 0.59851128 0.69166707 0.52410472 0.30984133 0.69777590 0.54514301 position of ions in cartesian coordinates (Angst): 4.68230990 2.26656350 4.81781420 5.21433660 4.77317870 3.99860490 3.31329750 3.70080480 6.65823360 3.36203660 6.11251190 5.77871230 3.30922290 2.34736040 5.72106160 5.87920160 3.31846660 4.38599120 2.77555450 5.20123310 7.00517090 5.21329480 6.43544760 4.05202400 3.31504340 1.18964840 6.65049300 2.12844490 2.33121510 4.80607770 6.54295920 2.68861680 3.20853280 6.87110000 3.45929320 5.50462410 1.28800720 5.27014940 7.03021940 3.39072780 5.63942440 8.28201190 3.95839600 7.24042690 3.98256900 5.77340210 6.85640910 2.73596230 5.98511280 6.91667070 5.24104720 3.09841330 6.97775900 5.45143010 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4058 (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) : 0.3711811E+03 (-0.1431639E+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 = 1059.59481957 -Hartree energ DENC = -2851.89618633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29636687 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00923919 eigenvalues EBANDS = -269.52952446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.18105445 eV energy without entropy = 371.19029365 energy(sigma->0) = 371.18413419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3666103E+03 (-0.3539557E+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 = 1059.59481957 -Hartree energ DENC = -2851.89618633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29636687 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00233442 eigenvalues EBANDS = -636.15138521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.57076732 eV energy without entropy = 4.56843290 energy(sigma->0) = 4.56998918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9971846E+02 (-0.9938447E+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 = 1059.59481957 -Hartree energ DENC = -2851.89618633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29636687 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02738643 eigenvalues EBANDS = -735.89489839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.14769385 eV energy without entropy = -95.17508028 energy(sigma->0) = -95.15682266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4497535E+01 (-0.4486863E+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 = 1059.59481957 -Hartree energ DENC = -2851.89618633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29636687 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03452992 eigenvalues EBANDS = -740.39957680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.64522878 eV energy without entropy = -99.67975870 energy(sigma->0) = -99.65673875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8772879E-01 (-0.8768454E-01) number of electron 50.0000073 magnetization augmentation part 2.6778736 magnetization Broyden mixing: rms(total) = 0.22192E+01 rms(broyden)= 0.22182E+01 rms(prec ) = 0.27267E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -2851.89618633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.29636687 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03426715 eigenvalues EBANDS = -740.48704282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.73295757 eV energy without entropy = -99.76722472 energy(sigma->0) = -99.74437995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8506996E+01 (-0.3010105E+01) number of electron 50.0000061 magnetization augmentation part 2.1233782 magnetization Broyden mixing: rms(total) = 0.11601E+01 rms(broyden)= 0.11597E+01 rms(prec ) = 0.12954E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1786 1.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -2954.31079476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93120578 PAW double counting = 3098.93583974 -3037.34416878 entropy T*S EENTRO = 0.02381405 eigenvalues EBANDS = -634.69182830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.22596152 eV energy without entropy = -91.24977556 energy(sigma->0) = -91.23389953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8397122E+00 (-0.1781014E+00) number of electron 50.0000059 magnetization augmentation part 2.0329974 magnetization Broyden mixing: rms(total) = 0.47979E+00 rms(broyden)= 0.47972E+00 rms(prec ) = 0.58867E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2654 1.1328 1.3979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -2981.21049614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.02764309 PAW double counting = 4722.29494910 -4660.83268842 entropy T*S EENTRO = 0.02473407 eigenvalues EBANDS = -608.92036174 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38624927 eV energy without entropy = -90.41098334 energy(sigma->0) = -90.39449396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3960157E+00 (-0.5591349E-01) number of electron 50.0000061 magnetization augmentation part 2.0554264 magnetization Broyden mixing: rms(total) = 0.16746E+00 rms(broyden)= 0.16745E+00 rms(prec ) = 0.23232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4659 2.1846 1.1066 1.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -2996.47252338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.24963153 PAW double counting = 5423.50448116 -5362.04512654 entropy T*S EENTRO = 0.02498193 eigenvalues EBANDS = -594.48164902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99023354 eV energy without entropy = -90.01521548 energy(sigma->0) = -89.99856086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9548204E-01 (-0.1380446E-01) number of electron 50.0000061 magnetization augmentation part 2.0587114 magnetization Broyden mixing: rms(total) = 0.44115E-01 rms(broyden)= 0.44092E-01 rms(prec ) = 0.91598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5078 2.3679 1.1081 1.1081 1.4472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3012.87799596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26467792 PAW double counting = 5711.25675061 -5649.85097165 entropy T*S EENTRO = 0.02143968 eigenvalues EBANDS = -578.93862287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.89475151 eV energy without entropy = -89.91619119 energy(sigma->0) = -89.90189807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9771545E-02 (-0.4908637E-02) number of electron 50.0000060 magnetization augmentation part 2.0477506 magnetization Broyden mixing: rms(total) = 0.33302E-01 rms(broyden)= 0.33287E-01 rms(prec ) = 0.59183E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6043 2.3776 2.3776 0.9487 1.1588 1.1588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3022.10748945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63875878 PAW double counting = 5743.16661932 -5681.77457112 entropy T*S EENTRO = 0.01828442 eigenvalues EBANDS = -570.05655268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.88497996 eV energy without entropy = -89.90326439 energy(sigma->0) = -89.89107477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3849571E-02 (-0.1253360E-02) number of electron 50.0000060 magnetization augmentation part 2.0541492 magnetization Broyden mixing: rms(total) = 0.14136E-01 rms(broyden)= 0.14130E-01 rms(prec ) = 0.32809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5697 2.6404 2.2212 0.9516 1.2852 1.1598 1.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3023.69222720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56975791 PAW double counting = 5672.65386046 -5611.21447753 entropy T*S EENTRO = 0.01805234 eigenvalues EBANDS = -568.45376629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.88882953 eV energy without entropy = -89.90688187 energy(sigma->0) = -89.89484698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1702795E-02 (-0.3190508E-03) number of electron 50.0000061 magnetization augmentation part 2.0538838 magnetization Broyden mixing: rms(total) = 0.11777E-01 rms(broyden)= 0.11775E-01 rms(prec ) = 0.23071E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6343 2.9432 2.6173 0.9313 1.2831 1.2831 1.1910 1.1910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3026.51567272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67083694 PAW double counting = 5686.36894334 -5624.92778316 entropy T*S EENTRO = 0.01757414 eigenvalues EBANDS = -565.73440165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.89053233 eV energy without entropy = -89.90810647 energy(sigma->0) = -89.89639038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 778 total energy-change (2. order) :-0.4796607E-02 (-0.3032822E-03) number of electron 50.0000060 magnetization augmentation part 2.0508437 magnetization Broyden mixing: rms(total) = 0.72139E-02 rms(broyden)= 0.72100E-02 rms(prec ) = 0.13055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7664 4.0802 2.4684 2.3177 0.9487 1.1061 1.1061 1.0519 1.0519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3028.35350146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68998543 PAW double counting = 5680.55327621 -5619.10889728 entropy T*S EENTRO = 0.01668824 eigenvalues EBANDS = -563.92285084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.89532894 eV energy without entropy = -89.91201718 energy(sigma->0) = -89.90089168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2654603E-02 (-0.9338099E-04) number of electron 50.0000060 magnetization augmentation part 2.0509793 magnetization Broyden mixing: rms(total) = 0.57380E-02 rms(broyden)= 0.57369E-02 rms(prec ) = 0.89305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7020 4.4896 2.5418 2.2831 1.1445 1.1445 1.0219 0.8985 0.8969 0.8969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3029.22895377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70834556 PAW double counting = 5685.54119326 -5624.09415776 entropy T*S EENTRO = 0.01668601 eigenvalues EBANDS = -563.07106760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.89798354 eV energy without entropy = -89.91466955 energy(sigma->0) = -89.90354554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2010358E-02 (-0.5269677E-04) number of electron 50.0000060 magnetization augmentation part 2.0517291 magnetization Broyden mixing: rms(total) = 0.23695E-02 rms(broyden)= 0.23671E-02 rms(prec ) = 0.47911E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8283 5.4678 2.7138 2.1325 1.6163 1.1640 1.1640 0.9157 1.0025 1.0529 1.0529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3029.31586565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70245067 PAW double counting = 5682.04118459 -5620.59458019 entropy T*S EENTRO = 0.01687026 eigenvalues EBANDS = -562.98002435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.89999390 eV energy without entropy = -89.91686416 energy(sigma->0) = -89.90561732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1823150E-02 (-0.2785804E-04) number of electron 50.0000060 magnetization augmentation part 2.0524031 magnetization Broyden mixing: rms(total) = 0.29185E-02 rms(broyden)= 0.29175E-02 rms(prec ) = 0.41473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8694 6.0626 2.8792 2.4884 1.8218 1.1365 1.1365 1.1033 0.9373 1.0060 0.9959 0.9959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3029.29595216 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69143001 PAW double counting = 5680.78223049 -5619.33500762 entropy T*S EENTRO = 0.01691115 eigenvalues EBANDS = -562.99139968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90181705 eV energy without entropy = -89.91872820 energy(sigma->0) = -89.90745410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.6940754E-03 (-0.5134307E-05) number of electron 50.0000060 magnetization augmentation part 2.0522066 magnetization Broyden mixing: rms(total) = 0.20190E-02 rms(broyden)= 0.20189E-02 rms(prec ) = 0.27121E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9747 6.8310 3.2826 2.3933 2.3933 1.0782 1.0782 1.3467 1.1411 1.1411 1.1334 0.9242 0.9529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3029.38990177 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69413834 PAW double counting = 5682.88572344 -5621.43958122 entropy T*S EENTRO = 0.01687372 eigenvalues EBANDS = -562.89973440 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90251112 eV energy without entropy = -89.91938484 energy(sigma->0) = -89.90813570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.5028022E-03 (-0.1754104E-04) number of electron 50.0000060 magnetization augmentation part 2.0518777 magnetization Broyden mixing: rms(total) = 0.14428E-02 rms(broyden)= 0.14412E-02 rms(prec ) = 0.18649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8992 6.9626 3.6011 2.5344 2.1840 1.1021 1.1021 1.2711 1.1293 1.1293 0.9100 0.9100 0.9266 0.9266 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3029.35841032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69138724 PAW double counting = 5683.83701278 -5622.39078038 entropy T*S EENTRO = 0.01679122 eigenvalues EBANDS = -562.92898524 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90301392 eV energy without entropy = -89.91980515 energy(sigma->0) = -89.90861100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1791526E-04 (-0.1340196E-05) number of electron 50.0000060 magnetization augmentation part 2.0519130 magnetization Broyden mixing: rms(total) = 0.87723E-03 rms(broyden)= 0.87715E-03 rms(prec ) = 0.11582E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9337 7.3014 3.7223 2.5626 2.2171 1.2948 1.2948 1.5246 1.0457 1.0457 1.1113 1.1113 1.0008 0.9196 0.9196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3029.35261050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69099282 PAW double counting = 5683.72577886 -5622.27954446 entropy T*S EENTRO = 0.01682387 eigenvalues EBANDS = -562.93444320 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90303184 eV energy without entropy = -89.91985571 energy(sigma->0) = -89.90863980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.1190163E-03 (-0.6252240E-05) number of electron 50.0000060 magnetization augmentation part 2.0519564 magnetization Broyden mixing: rms(total) = 0.10956E-02 rms(broyden)= 0.10946E-02 rms(prec ) = 0.14029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9362 7.6185 4.2945 2.5888 2.4805 1.8735 1.0364 1.0364 1.1407 1.1407 1.1905 0.9182 0.9370 0.9370 0.9249 0.9249 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3029.34858873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69120216 PAW double counting = 5684.06077238 -5622.61462722 entropy T*S EENTRO = 0.01686236 eigenvalues EBANDS = -562.93874258 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90315086 eV energy without entropy = -89.92001322 energy(sigma->0) = -89.90877164 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3346589E-04 (-0.8559628E-06) number of electron 50.0000060 magnetization augmentation part 2.0519149 magnetization Broyden mixing: rms(total) = 0.54141E-03 rms(broyden)= 0.54136E-03 rms(prec ) = 0.68500E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9121 7.6828 4.5283 2.7134 2.4891 1.9581 0.9408 0.9408 1.0566 1.0566 1.1458 1.1458 1.2568 0.9782 0.9782 0.9002 0.8226 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3029.34628466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69127500 PAW double counting = 5684.21409629 -5622.76800444 entropy T*S EENTRO = 0.01683697 eigenvalues EBANDS = -562.94107425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90318432 eV energy without entropy = -89.92002129 energy(sigma->0) = -89.90879664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1740271E-04 (-0.1175752E-05) number of electron 50.0000060 magnetization augmentation part 2.0518723 magnetization Broyden mixing: rms(total) = 0.26713E-03 rms(broyden)= 0.26650E-03 rms(prec ) = 0.33013E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8835 7.7578 4.6394 2.7982 2.4718 2.0677 1.0080 1.0080 1.3940 1.0467 1.0467 1.1184 1.1184 1.0078 1.0078 0.9179 0.8057 0.8057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3029.34835464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69145252 PAW double counting = 5684.06669331 -5622.62060209 entropy T*S EENTRO = 0.01683011 eigenvalues EBANDS = -562.93919169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90320172 eV energy without entropy = -89.92003183 energy(sigma->0) = -89.90881176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1140842E-04 (-0.3321021E-06) number of electron 50.0000060 magnetization augmentation part 2.0518805 magnetization Broyden mixing: rms(total) = 0.36446E-03 rms(broyden)= 0.36438E-03 rms(prec ) = 0.45910E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8901 7.8325 4.8006 2.8914 2.6238 2.1124 1.7110 0.9530 0.9530 1.0490 1.0490 1.1721 1.1721 1.1344 1.1344 0.9325 0.9325 0.7844 0.7844 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3029.34824037 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69147442 PAW double counting = 5683.86865045 -5622.42251056 entropy T*S EENTRO = 0.01682590 eigenvalues EBANDS = -562.93938374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90321313 eV energy without entropy = -89.92003903 energy(sigma->0) = -89.90882177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.4543075E-05 (-0.1139301E-06) number of electron 50.0000060 magnetization augmentation part 2.0518805 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1059.59481957 -Hartree energ DENC = -3029.34236434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69116168 PAW double counting = 5683.65513453 -5622.20892284 entropy T*S EENTRO = 0.01683385 eigenvalues EBANDS = -562.94503132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90321768 eV energy without entropy = -89.92005153 energy(sigma->0) = -89.90882896 -------------------------------------------------------------------------------------------------------- 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 -79.5702 2 -79.5021 3 -79.7486 4 -79.9518 5 -93.1304 6 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------------------------------------------------------------------------------------- Total -2.0628947 -3.5445203 -1.4746253 1.2130724 -1.3845122 -2.0196362 in kB -3.3051231 -5.6789501 -2.3626113 1.9435572 -2.2182340 -3.2358154 external PRESSURE = -3.7822282 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.240 2.963 0.006 4.209 2 1.231 2.969 0.004 4.205 3 1.233 2.982 0.005 4.220 4 1.242 2.980 0.009 4.231 5 0.672 0.954 0.303 1.930 6 0.669 0.947 0.301 1.917 7 0.674 0.972 0.312 1.958 8 0.679 0.955 0.206 1.841 9 0.153 0.001 0.000 0.154 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.151 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.155 0.001 0.000 0.156 16 0.152 0.001 0.000 0.153 17 0.150 0.001 0.000 0.150 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.73 1.15 26.04 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 163.443 User time (sec): 162.487 System time (sec): 0.956 Elapsed time (sec): 163.544 Maximum memory used (kb): 889668. Average memory used (kb): N/A Minor page faults: 188736 Major page faults: 0 Voluntary context switches: 4134