vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:30:58 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 0.470 0.226 0.491- 6 1.64 5 1.64 2 0.554 0.472 0.412- 6 1.61 8 1.64 3 0.324 0.353 0.677- 7 1.64 5 1.65 4 0.357 0.581 0.534- 7 1.65 8 1.69 5 0.330 0.223 0.577- 9 1.48 10 1.48 1 1.64 3 1.65 6 0.597 0.321 0.448- 11 1.48 12 1.50 2 1.61 1 1.64 7 0.295 0.515 0.671- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.496 0.621 0.446- 17 1.49 16 1.50 2 1.64 4 1.69 9 0.328 0.099 0.658- 5 1.48 10 0.215 0.228 0.484- 5 1.48 11 0.653 0.265 0.323- 6 1.48 12 0.696 0.323 0.561- 6 1.50 13 0.148 0.539 0.669- 7 1.49 14 0.360 0.576 0.791- 7 1.49 15 0.373 0.802 0.454- 16 0.495 0.680 0.308- 8 1.50 17 0.591 0.698 0.531- 8 1.49 18 0.329 0.752 0.497- 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) 0.470493840 0.226157040 0.491214880 0.554453040 0.471789740 0.411861360 0.323675980 0.353121460 0.677165610 0.356625270 0.580786190 0.533549940 0.330100360 0.222827350 0.576857100 0.597307770 0.320646770 0.448385560 0.294648200 0.514559910 0.671470460 0.495827020 0.620765340 0.445637520 0.327619310 0.099092330 0.657824270 0.214868080 0.228271780 0.483731290 0.652963290 0.265292510 0.323104010 0.696122280 0.323437930 0.560553710 0.147673200 0.539147280 0.669355580 0.359773340 0.575829750 0.790645090 0.373276650 0.801600050 0.454386670 0.494942770 0.679710570 0.307549340 0.590674810 0.697822230 0.530546530 0.329040890 0.751659720 0.497219100 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) 0.47049384 0.22615704 0.49121488 0.55445304 0.47178974 0.41186136 0.32367598 0.35312146 0.67716561 0.35662527 0.58078619 0.53354994 0.33010036 0.22282735 0.57685710 0.59730777 0.32064677 0.44838556 0.29464820 0.51455991 0.67147046 0.49582702 0.62076534 0.44563752 0.32761931 0.09909233 0.65782427 0.21486808 0.22827178 0.48373129 0.65296329 0.26529251 0.32310401 0.69612228 0.32343793 0.56055371 0.14767320 0.53914728 0.66935558 0.35977334 0.57582975 0.79064509 0.37327665 0.80160005 0.45438667 0.49494277 0.67971057 0.30754934 0.59067481 0.69782223 0.53054653 0.32904089 0.75165972 0.49721910 position of ions in cartesian coordinates (Angst): 4.70493840 2.26157040 4.91214880 5.54453040 4.71789740 4.11861360 3.23675980 3.53121460 6.77165610 3.56625270 5.80786190 5.33549940 3.30100360 2.22827350 5.76857100 5.97307770 3.20646770 4.48385560 2.94648200 5.14559910 6.71470460 4.95827020 6.20765340 4.45637520 3.27619310 0.99092330 6.57824270 2.14868080 2.28271780 4.83731290 6.52963290 2.65292510 3.23104010 6.96122280 3.23437930 5.60553710 1.47673200 5.39147280 6.69355580 3.59773340 5.75829750 7.90645090 3.73276650 8.01600050 4.54386670 4.94942770 6.79710570 3.07549340 5.90674810 6.97822230 5.30546530 3.29040890 7.51659720 4.97219100 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1348 Maximum index for augmentation-charges 4066 (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) : 0.3761944E+03 (-0.1431477E+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 = 1153.85826700 -Hartree energ DENC = -2943.00384502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64220568 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00232324 eigenvalues EBANDS = -268.02939104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.19437784 eV energy without entropy = 376.19205460 energy(sigma->0) = 376.19360343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3722740E+03 (-0.3602704E+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 = 1153.85826700 -Hartree energ DENC = -2943.00384502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64220568 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01099521 eigenvalues EBANDS = -640.31204818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.92039267 eV energy without entropy = 3.90939746 energy(sigma->0) = 3.91672760 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9947599E+02 (-0.9914457E+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 = 1153.85826700 -Hartree energ DENC = -2943.00384502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64220568 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01641688 eigenvalues EBANDS = -739.79346265 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.55560013 eV energy without entropy = -95.57201701 energy(sigma->0) = -95.56107242 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4726122E+01 (-0.4715094E+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 = 1153.85826700 -Hartree energ DENC = -2943.00384502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64220568 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02158515 eigenvalues EBANDS = -744.52475303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28172223 eV energy without entropy = -100.30330739 energy(sigma->0) = -100.28891728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9696262E-01 (-0.9691303E-01) number of electron 49.9999974 magnetization augmentation part 2.7003187 magnetization Broyden mixing: rms(total) = 0.22675E+01 rms(broyden)= 0.22667E+01 rms(prec ) = 0.27682E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -2943.00384502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.64220568 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02120108 eigenvalues EBANDS = -744.62133157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37868485 eV energy without entropy = -100.39988593 energy(sigma->0) = -100.38575187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 695 total energy-change (2. order) : 0.8600408E+01 (-0.3074535E+01) number of electron 49.9999979 magnetization augmentation part 2.1354101 magnetization Broyden mixing: rms(total) = 0.11810E+01 rms(broyden)= 0.11806E+01 rms(prec ) = 0.13122E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 1.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3045.49102123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.35883047 PAW double counting = 3159.20319561 -3097.59412505 entropy T*S EENTRO = 0.02756580 eigenvalues EBANDS = -638.77614109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.77827731 eV energy without entropy = -91.80584310 energy(sigma->0) = -91.78746591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8363961E+00 (-0.1701632E+00) number of electron 49.9999980 magnetization augmentation part 2.0465209 magnetization Broyden mixing: rms(total) = 0.48022E+00 rms(broyden)= 0.48015E+00 rms(prec ) = 0.58439E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2774 1.1205 1.4343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3072.84345807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.49995826 PAW double counting = 4872.94834837 -4811.46826480 entropy T*S EENTRO = 0.02695187 eigenvalues EBANDS = -612.59883504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94188122 eV energy without entropy = -90.96883309 energy(sigma->0) = -90.95086518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3785261E+00 (-0.5174185E-01) number of electron 49.9999980 magnetization augmentation part 2.0656327 magnetization Broyden mixing: rms(total) = 0.16434E+00 rms(broyden)= 0.16433E+00 rms(prec ) = 0.22537E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.1944 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3088.85968802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.75981936 PAW double counting = 5635.86078181 -5574.38807306 entropy T*S EENTRO = 0.02356718 eigenvalues EBANDS = -597.45318063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.56335517 eV energy without entropy = -90.58692235 energy(sigma->0) = -90.57121090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8866393E-01 (-0.1301216E-01) number of electron 49.9999980 magnetization augmentation part 2.0683269 magnetization Broyden mixing: rms(total) = 0.41957E-01 rms(broyden)= 0.41936E-01 rms(prec ) = 0.86575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5495 2.3882 1.0983 1.0983 1.6134 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3105.08147434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75442315 PAW double counting = 5943.11738107 -5881.69653263 entropy T*S EENTRO = 0.02072137 eigenvalues EBANDS = -582.08262806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47469124 eV energy without entropy = -90.49541261 energy(sigma->0) = -90.48159837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9181283E-02 (-0.4268370E-02) number of electron 49.9999980 magnetization augmentation part 2.0586351 magnetization Broyden mixing: rms(total) = 0.30229E-01 rms(broyden)= 0.30217E-01 rms(prec ) = 0.55020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6374 2.4595 2.4595 0.9492 1.1593 1.1593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3114.45211816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11919120 PAW double counting = 5956.08419021 -5894.67607430 entropy T*S EENTRO = 0.01892794 eigenvalues EBANDS = -573.05304505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46550996 eV energy without entropy = -90.48443790 energy(sigma->0) = -90.47181928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4250959E-02 (-0.1284709E-02) number of electron 49.9999980 magnetization augmentation part 2.0655623 magnetization Broyden mixing: rms(total) = 0.16320E-01 rms(broyden)= 0.16310E-01 rms(prec ) = 0.31919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5634 2.6308 2.2658 0.9722 1.1891 1.1612 1.1612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3116.46833679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05836590 PAW double counting = 5873.37001218 -5811.91658510 entropy T*S EENTRO = 0.01807338 eigenvalues EBANDS = -571.02470868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46976092 eV energy without entropy = -90.48783430 energy(sigma->0) = -90.47578538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.1489546E-02 (-0.2139380E-03) number of electron 49.9999980 magnetization augmentation part 2.0646017 magnetization Broyden mixing: rms(total) = 0.11430E-01 rms(broyden)= 0.11428E-01 rms(prec ) = 0.23087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6663 3.0625 2.6245 0.9509 1.4094 1.2951 1.1609 1.1609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3118.70230244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14277066 PAW double counting = 5893.11497857 -5831.66387749 entropy T*S EENTRO = 0.01696596 eigenvalues EBANDS = -568.87320393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47125047 eV energy without entropy = -90.48821643 energy(sigma->0) = -90.47690579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 686 total energy-change (2. order) :-0.4567030E-02 (-0.4268082E-03) number of electron 49.9999980 magnetization augmentation part 2.0614823 magnetization Broyden mixing: rms(total) = 0.74092E-02 rms(broyden)= 0.73995E-02 rms(prec ) = 0.12814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6829 3.6644 2.5599 2.0151 0.9158 1.1105 1.1105 1.0435 1.0435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3120.96663751 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17444322 PAW double counting = 5891.84034312 -5830.38419341 entropy T*S EENTRO = 0.01500462 eigenvalues EBANDS = -566.64819574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47581750 eV energy without entropy = -90.49082212 energy(sigma->0) = -90.48081904 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1698169E-02 (-0.1057367E-03) number of electron 49.9999980 magnetization augmentation part 2.0626381 magnetization Broyden mixing: rms(total) = 0.61883E-02 rms(broyden)= 0.61875E-02 rms(prec ) = 0.98950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6262 3.7986 2.4268 2.4268 1.1528 1.1528 1.0038 1.0038 0.9388 0.7320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3121.44664710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17951297 PAW double counting = 5891.79039611 -5830.33082283 entropy T*S EENTRO = 0.01481841 eigenvalues EBANDS = -566.17819142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47751566 eV energy without entropy = -90.49233408 energy(sigma->0) = -90.48245514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2097376E-02 (-0.6642667E-04) number of electron 49.9999980 magnetization augmentation part 2.0625624 magnetization Broyden mixing: rms(total) = 0.28661E-02 rms(broyden)= 0.28625E-02 rms(prec ) = 0.58248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8524 5.7125 2.6940 2.2782 1.6763 1.0462 1.0462 1.1183 1.1183 0.9167 0.9167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3121.85108132 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19123511 PAW double counting = 5897.70124992 -5836.24479454 entropy T*S EENTRO = 0.01486243 eigenvalues EBANDS = -565.78450283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47961304 eV energy without entropy = -90.49447547 energy(sigma->0) = -90.48456718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2158504E-02 (-0.2438070E-04) number of electron 49.9999980 magnetization augmentation part 2.0627445 magnetization Broyden mixing: rms(total) = 0.32202E-02 rms(broyden)= 0.32196E-02 rms(prec ) = 0.46348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8145 5.9586 2.7336 2.5281 1.6454 0.9959 0.9959 1.0866 1.0866 1.0320 1.0320 0.8651 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3121.93273843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17858178 PAW double counting = 5894.41589447 -5832.95994084 entropy T*S EENTRO = 0.01465005 eigenvalues EBANDS = -565.69163678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48177155 eV energy without entropy = -90.49642160 energy(sigma->0) = -90.48665490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.7280683E-03 (-0.9123028E-05) number of electron 49.9999980 magnetization augmentation part 2.0627245 magnetization Broyden mixing: rms(total) = 0.17149E-02 rms(broyden)= 0.17144E-02 rms(prec ) = 0.26744E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9016 6.6756 3.0399 2.5879 1.6676 1.0906 1.0906 1.3873 1.1813 1.1813 1.0475 0.9347 0.9347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3121.99845972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17943582 PAW double counting = 5895.43020100 -5833.97438432 entropy T*S EENTRO = 0.01442755 eigenvalues EBANDS = -565.62713814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48249961 eV energy without entropy = -90.49692717 energy(sigma->0) = -90.48730880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 732 total energy-change (2. order) :-0.7563370E-03 (-0.2228695E-04) number of electron 49.9999980 magnetization augmentation part 2.0629103 magnetization Broyden mixing: rms(total) = 0.17283E-02 rms(broyden)= 0.17264E-02 rms(prec ) = 0.22792E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8972 7.2177 3.4373 2.5940 2.0693 1.0868 1.0868 1.2343 1.1325 1.1325 0.9007 0.9007 0.9355 0.9355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3121.89211259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17312187 PAW double counting = 5894.66184568 -5833.20564357 entropy T*S EENTRO = 0.01424230 eigenvalues EBANDS = -565.72812783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48325595 eV energy without entropy = -90.49749825 energy(sigma->0) = -90.48800338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.7464842E-04 (-0.1708848E-05) number of electron 49.9999980 magnetization augmentation part 2.0629487 magnetization Broyden mixing: rms(total) = 0.14550E-02 rms(broyden)= 0.14550E-02 rms(prec ) = 0.18421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8629 7.3595 3.6363 2.5876 2.1075 1.0507 1.0507 1.3891 1.0653 1.0653 1.1426 1.1426 0.9177 0.7830 0.7830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3121.88910718 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17219017 PAW double counting = 5894.51500783 -5833.05886288 entropy T*S EENTRO = 0.01426824 eigenvalues EBANDS = -565.73024496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48333060 eV energy without entropy = -90.49759884 energy(sigma->0) = -90.48808668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 551 total energy-change (2. order) :-0.8150806E-04 (-0.3068913E-05) number of electron 49.9999980 magnetization augmentation part 2.0629004 magnetization Broyden mixing: rms(total) = 0.68621E-03 rms(broyden)= 0.68517E-03 rms(prec ) = 0.93720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8705 7.5579 3.8119 2.4949 2.4949 1.6750 1.0758 1.0758 1.0915 1.0915 1.0635 1.0635 0.8967 0.8967 0.8838 0.8838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3121.87607773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17146623 PAW double counting = 5894.93739894 -5833.48114539 entropy T*S EENTRO = 0.01428600 eigenvalues EBANDS = -565.74275836 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48341211 eV energy without entropy = -90.49769811 energy(sigma->0) = -90.48817411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.9241471E-04 (-0.1057786E-05) number of electron 49.9999980 magnetization augmentation part 2.0628442 magnetization Broyden mixing: rms(total) = 0.42607E-03 rms(broyden)= 0.42599E-03 rms(prec ) = 0.58912E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9287 7.8163 4.2726 2.6425 2.6425 2.0182 1.4653 0.9982 0.9982 1.0423 1.0423 1.1364 1.1364 0.9375 0.9375 0.8863 0.8863 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3121.85244492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17106050 PAW double counting = 5895.43523275 -5833.97910691 entropy T*S EENTRO = 0.01428119 eigenvalues EBANDS = -565.76594533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48350452 eV energy without entropy = -90.49778571 energy(sigma->0) = -90.48826492 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.2614251E-04 (-0.9190537E-06) number of electron 49.9999980 magnetization augmentation part 2.0627314 magnetization Broyden mixing: rms(total) = 0.45901E-03 rms(broyden)= 0.45878E-03 rms(prec ) = 0.58147E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9422 8.0260 4.7356 2.6752 2.6752 2.0417 1.8496 1.0317 1.0317 1.0136 1.0136 1.1233 1.1233 1.0291 1.0291 0.9129 0.8525 0.8525 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3121.86492471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17214391 PAW double counting = 5895.78274574 -5834.32686900 entropy T*S EENTRO = 0.01428197 eigenvalues EBANDS = -565.75432677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48353066 eV energy without entropy = -90.49781263 energy(sigma->0) = -90.48829132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.9582681E-05 (-0.3609417E-06) number of electron 49.9999980 magnetization augmentation part 2.0627314 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.85826700 -Hartree energ DENC = -3121.85666856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17166020 PAW double counting = 5895.15904614 -5833.70295689 entropy T*S EENTRO = 0.01425241 eigenvalues EBANDS = -565.76229175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48354025 eV energy without entropy = -90.49779266 energy(sigma->0) = -90.48829105 -------------------------------------------------------------------------------------------------------- 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 -79.6190 2 -79.5471 3 -79.7127 4 -79.6698 5 -93.1070 6 -92.9119 7 -93.1756 8 -93.3567 9 -39.7375 10 -39.6648 11 -39.4564 12 -39.4960 13 -39.7076 14 -39.7100 15 -40.5075 16 -39.7751 17 -39.7881 18 -41.0030 E-fermi : -5.6458 XC(G=0): -2.5520 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3158 2.00000 2 -23.8010 2.00000 3 -23.7086 2.00000 4 -23.1656 2.00000 5 -14.3270 2.00000 6 -13.1282 2.00000 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-.267E+01 0.160E+02 0.132E+02 -.608E-02 0.272E-02 0.836E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70494 2.26157 4.91215 -0.267318 -0.108731 0.090182 5.54453 4.71790 4.11861 0.228324 0.291999 -0.111449 3.23676 3.53121 6.77166 -0.032164 -0.080328 0.141019 3.56625 5.80786 5.33550 0.285862 -0.439696 -0.078137 3.30100 2.22827 5.76857 0.174286 0.052072 -0.097650 5.97308 3.20647 4.48386 0.438652 -0.462488 -0.031314 2.94648 5.14560 6.71470 0.070198 0.133140 -0.143929 4.95827 6.20765 4.45638 -0.151998 -0.658652 0.215099 3.27619 0.99092 6.57824 0.021926 -0.057633 0.107511 2.14868 2.28272 4.83731 -0.073542 -0.018006 -0.125453 6.52963 2.65293 3.23104 0.132071 -0.207198 -0.021480 6.96122 3.23438 5.60554 -0.029709 -0.050093 -0.034913 1.47673 5.39147 6.69356 0.056885 0.001197 -0.012902 3.59773 5.75830 7.90645 -0.016345 -0.022103 -0.029820 3.73277 8.01600 4.54387 -0.678142 0.263094 0.356229 4.94943 6.79711 3.07549 -0.563115 0.052876 0.364831 5.90675 6.97822 5.30547 -0.109871 0.007181 0.106219 3.29041 7.51660 4.97219 0.514001 1.303370 -0.694044 ----------------------------------------------------------------------------------- total drift: -0.004259 0.008467 -0.015163 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4835402469 eV energy without entropy= -90.4977926594 energy(sigma->0) = -90.48829105 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.975 0.005 4.216 2 1.235 2.996 0.005 4.236 3 1.238 2.971 0.005 4.215 4 1.237 2.965 0.005 4.207 5 0.674 0.961 0.305 1.940 6 0.673 0.973 0.325 1.971 7 0.672 0.954 0.305 1.931 8 0.669 0.927 0.292 1.888 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.154 0.001 0.000 0.154 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.158 16 0.150 0.001 0.000 0.150 17 0.152 0.001 0.000 0.152 18 0.145 0.002 0.000 0.147 -------------------------------------------------- tot 9.15 15.73 1.25 26.13 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 160.775 User time (sec): 159.879 System time (sec): 0.896 Elapsed time (sec): 160.974 Maximum memory used (kb): 889816. Average memory used (kb): N/A Minor page faults: 164921 Major page faults: 0 Voluntary context switches: 3998