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 00:12:29 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 0.469 0.223 0.488- 6 1.64 5 1.65 2 0.543 0.469 0.409- 6 1.62 8 1.63 3 0.326 0.354 0.679- 7 1.64 5 1.64 4 0.365 0.587 0.548- 7 1.65 8 1.70 5 0.331 0.225 0.578- 9 1.48 10 1.48 3 1.64 1 1.65 6 0.594 0.320 0.444- 11 1.48 12 1.48 2 1.62 1 1.64 7 0.296 0.516 0.679- 14 1.49 13 1.50 3 1.64 4 1.65 8 0.499 0.621 0.448- 17 1.49 16 1.50 2 1.63 4 1.70 9 0.327 0.104 0.663- 5 1.48 10 0.216 0.231 0.484- 5 1.48 11 0.655 0.269 0.319- 6 1.48 12 0.688 0.333 0.557- 6 1.48 13 0.148 0.540 0.674- 7 1.50 14 0.351 0.570 0.807- 7 1.49 15 0.368 0.789 0.428- 16 0.505 0.680 0.311- 8 1.50 17 0.598 0.694 0.533- 8 1.49 18 0.329 0.748 0.482- 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) 0.469256910 0.223430820 0.488312300 0.542643480 0.468841600 0.408721040 0.326053960 0.354486330 0.678779940 0.365426200 0.586829130 0.547971540 0.330971920 0.224889950 0.577628300 0.594075580 0.319570060 0.443880720 0.295755980 0.516008020 0.679185990 0.498900930 0.620953440 0.448327390 0.327303190 0.104033100 0.662901980 0.216306970 0.231439560 0.483985350 0.655408300 0.269439100 0.318866580 0.688422210 0.332732530 0.557297530 0.148120710 0.539822740 0.673533910 0.350870890 0.569956130 0.807172290 0.368036590 0.788673020 0.428458430 0.505241780 0.679996070 0.310635240 0.597975060 0.693706690 0.533321120 0.329315460 0.747709680 0.482078340 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) 0.46925691 0.22343082 0.48831230 0.54264348 0.46884160 0.40872104 0.32605396 0.35448633 0.67877994 0.36542620 0.58682913 0.54797154 0.33097192 0.22488995 0.57762830 0.59407558 0.31957006 0.44388072 0.29575598 0.51600802 0.67918599 0.49890093 0.62095344 0.44832739 0.32730319 0.10403310 0.66290198 0.21630697 0.23143956 0.48398535 0.65540830 0.26943910 0.31886658 0.68842221 0.33273253 0.55729753 0.14812071 0.53982274 0.67353391 0.35087089 0.56995613 0.80717229 0.36803659 0.78867302 0.42845843 0.50524178 0.67999607 0.31063524 0.59797506 0.69370669 0.53332112 0.32931546 0.74770968 0.48207834 position of ions in cartesian coordinates (Angst): 4.69256910 2.23430820 4.88312300 5.42643480 4.68841600 4.08721040 3.26053960 3.54486330 6.78779940 3.65426200 5.86829130 5.47971540 3.30971920 2.24889950 5.77628300 5.94075580 3.19570060 4.43880720 2.95755980 5.16008020 6.79185990 4.98900930 6.20953440 4.48327390 3.27303190 1.04033100 6.62901980 2.16306970 2.31439560 4.83985350 6.55408300 2.69439100 3.18866580 6.88422210 3.32732530 5.57297530 1.48120710 5.39822740 6.73533910 3.50870890 5.69956130 8.07172290 3.68036590 7.88673020 4.28458430 5.05241780 6.79996070 3.10635240 5.97975060 6.93706690 5.33321120 3.29315460 7.47709680 4.82078340 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 4057 (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) : 0.3763874E+03 (-0.1431501E+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 = 1153.95348065 -Hartree energ DENC = -2942.77613871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66020369 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00723943 eigenvalues EBANDS = -268.16774236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.38738182 eV energy without entropy = 376.39462125 energy(sigma->0) = 376.38979496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3726669E+03 (-0.3603319E+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 = 1153.95348065 -Hartree energ DENC = -2942.77613871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66020369 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00537917 eigenvalues EBANDS = -640.84729204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.72045073 eV energy without entropy = 3.71507157 energy(sigma->0) = 3.71865768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9940726E+02 (-0.9909358E+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 = 1153.95348065 -Hartree energ DENC = -2942.77613871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66020369 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01704696 eigenvalues EBANDS = -740.26622010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.68680953 eV energy without entropy = -95.70385648 energy(sigma->0) = -95.69249185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4517765E+01 (-0.4506816E+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 = 1153.95348065 -Hartree energ DENC = -2942.77613871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66020369 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02065015 eigenvalues EBANDS = -744.78758794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20457418 eV energy without entropy = -100.22522432 energy(sigma->0) = -100.21145756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9172067E-01 (-0.9168766E-01) number of electron 50.0000014 magnetization augmentation part 2.7058166 magnetization Broyden mixing: rms(total) = 0.22729E+01 rms(broyden)= 0.22720E+01 rms(prec ) = 0.27763E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -2942.77613871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.66020369 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02026255 eigenvalues EBANDS = -744.87892101 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29629484 eV energy without entropy = -100.31655739 energy(sigma->0) = -100.30304903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8674642E+01 (-0.3090914E+01) number of electron 50.0000013 magnetization augmentation part 2.1390469 magnetization Broyden mixing: rms(total) = 0.11838E+01 rms(broyden)= 0.11835E+01 rms(prec ) = 0.13159E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1921 1.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3045.89671780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.39360572 PAW double counting = 3158.85521274 -3097.25064695 entropy T*S EENTRO = 0.02343495 eigenvalues EBANDS = -638.33517320 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.62165270 eV energy without entropy = -91.64508765 energy(sigma->0) = -91.62946435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8492787E+00 (-0.1707970E+00) number of electron 50.0000013 magnetization augmentation part 2.0492935 magnetization Broyden mixing: rms(total) = 0.48228E+00 rms(broyden)= 0.48221E+00 rms(prec ) = 0.58767E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2738 1.1164 1.4312 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3073.30003901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.53492780 PAW double counting = 4872.53777586 -4811.06255461 entropy T*S EENTRO = 0.02502176 eigenvalues EBANDS = -612.09613760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77237397 eV energy without entropy = -90.79739573 energy(sigma->0) = -90.78071456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3856359E+00 (-0.5274249E-01) number of electron 50.0000013 magnetization augmentation part 2.0689346 magnetization Broyden mixing: rms(total) = 0.16615E+00 rms(broyden)= 0.16614E+00 rms(prec ) = 0.22820E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 2.1868 1.1105 1.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3089.48037411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.79944028 PAW double counting = 5632.41204772 -5570.94244073 entropy T*S EENTRO = 0.02457405 eigenvalues EBANDS = -596.78861716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38673811 eV energy without entropy = -90.41131215 energy(sigma->0) = -90.39492945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9148596E-01 (-0.1320006E-01) number of electron 50.0000013 magnetization augmentation part 2.0710304 magnetization Broyden mixing: rms(total) = 0.42629E-01 rms(broyden)= 0.42609E-01 rms(prec ) = 0.87750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 2.3816 1.0915 1.0915 1.5781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3106.05874754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80449257 PAW double counting = 5938.07032794 -5876.65334424 entropy T*S EENTRO = 0.02380182 eigenvalues EBANDS = -581.07041453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29525215 eV energy without entropy = -90.31905397 energy(sigma->0) = -90.30318609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9768537E-02 (-0.3958773E-02) number of electron 50.0000013 magnetization augmentation part 2.0618779 magnetization Broyden mixing: rms(total) = 0.29959E-01 rms(broyden)= 0.29947E-01 rms(prec ) = 0.55569E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6076 2.3998 2.3998 0.9463 1.1461 1.1461 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3115.21140091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16033244 PAW double counting = 5951.53131575 -5890.12547407 entropy T*S EENTRO = 0.02430005 eigenvalues EBANDS = -572.25318871 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28548361 eV energy without entropy = -90.30978366 energy(sigma->0) = -90.29358363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.4415467E-02 (-0.1191703E-02) number of electron 50.0000013 magnetization augmentation part 2.0687819 magnetization Broyden mixing: rms(total) = 0.16828E-01 rms(broyden)= 0.16815E-01 rms(prec ) = 0.33087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 2.5964 2.2433 1.0457 1.0457 1.1308 1.1308 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3117.48812387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11467862 PAW double counting = 5869.73282821 -5808.28309525 entropy T*S EENTRO = 0.02573146 eigenvalues EBANDS = -569.98055008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28989908 eV energy without entropy = -90.31563054 energy(sigma->0) = -90.29847623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1363476E-02 (-0.2683641E-03) number of electron 50.0000013 magnetization augmentation part 2.0667967 magnetization Broyden mixing: rms(total) = 0.11301E-01 rms(broyden)= 0.11300E-01 rms(prec ) = 0.23775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6523 3.0082 2.7531 1.2959 1.2959 0.9759 1.1185 1.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3119.70466772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19774618 PAW double counting = 5889.55782143 -5828.11180385 entropy T*S EENTRO = 0.02564534 eigenvalues EBANDS = -567.84463578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29126256 eV energy without entropy = -90.31690789 energy(sigma->0) = -90.29981100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4671201E-02 (-0.3167216E-03) number of electron 50.0000013 magnetization augmentation part 2.0674442 magnetization Broyden mixing: rms(total) = 0.10004E-01 rms(broyden)= 0.99984E-02 rms(prec ) = 0.15613E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6230 3.3688 2.4428 2.0376 0.9181 1.1048 1.1048 1.0037 1.0037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3121.50750651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19704665 PAW double counting = 5873.89804738 -5812.43792970 entropy T*S EENTRO = 0.02576340 eigenvalues EBANDS = -566.05998682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29593376 eV energy without entropy = -90.32169716 energy(sigma->0) = -90.30452156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1668430E-02 (-0.5581698E-04) number of electron 50.0000013 magnetization augmentation part 2.0661955 magnetization Broyden mixing: rms(total) = 0.56694E-02 rms(broyden)= 0.56683E-02 rms(prec ) = 0.98790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7308 4.3863 2.6382 2.0988 0.9647 1.0525 1.1299 1.1299 1.0886 1.0886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3122.47830675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.23287914 PAW double counting = 5888.62018089 -5827.16422879 entropy T*S EENTRO = 0.02615111 eigenvalues EBANDS = -565.12290964 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29760219 eV energy without entropy = -90.32375329 energy(sigma->0) = -90.30631922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3209111E-02 (-0.1042796E-03) number of electron 50.0000013 magnetization augmentation part 2.0651709 magnetization Broyden mixing: rms(total) = 0.36441E-02 rms(broyden)= 0.36371E-02 rms(prec ) = 0.59030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8171 5.4467 2.6949 2.2952 1.5784 1.0393 1.0393 0.9523 0.9523 1.0861 1.0861 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3123.06839281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.23606346 PAW double counting = 5888.66725829 -5827.21336012 entropy T*S EENTRO = 0.02651575 eigenvalues EBANDS = -564.53752771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30081130 eV energy without entropy = -90.32732705 energy(sigma->0) = -90.30964988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1748149E-02 (-0.1874212E-04) number of electron 50.0000013 magnetization augmentation part 2.0653530 magnetization Broyden mixing: rms(total) = 0.29514E-02 rms(broyden)= 0.29509E-02 rms(prec ) = 0.42272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7921 5.9151 2.7455 2.3600 1.6939 1.0368 1.0368 1.0687 1.0687 0.9587 0.9587 0.8705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3123.20587620 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.23476188 PAW double counting = 5890.01400891 -5828.56060826 entropy T*S EENTRO = 0.02651874 eigenvalues EBANDS = -564.39999636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30255945 eV energy without entropy = -90.32907818 energy(sigma->0) = -90.31139903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.5771211E-03 (-0.1169448E-04) number of electron 50.0000013 magnetization augmentation part 2.0655299 magnetization Broyden mixing: rms(total) = 0.16089E-02 rms(broyden)= 0.16071E-02 rms(prec ) = 0.25254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8909 6.4969 2.9548 2.4300 1.9666 1.0669 1.0669 1.2334 1.2334 0.9558 1.0496 1.1184 1.1184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3123.19326926 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.23199294 PAW double counting = 5889.62353090 -5828.16994524 entropy T*S EENTRO = 0.02644797 eigenvalues EBANDS = -564.41052572 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30313657 eV energy without entropy = -90.32958453 energy(sigma->0) = -90.31195256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 676 total energy-change (2. order) :-0.8400402E-03 (-0.1602158E-04) number of electron 50.0000013 magnetization augmentation part 2.0659127 magnetization Broyden mixing: rms(total) = 0.14674E-02 rms(broyden)= 0.14662E-02 rms(prec ) = 0.19421E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9079 7.2057 3.5214 2.5909 2.1431 1.0527 1.0527 1.2780 1.0985 1.0985 0.9702 0.9702 0.9101 0.9101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3123.09404710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22503808 PAW double counting = 5887.25055205 -5825.79648537 entropy T*S EENTRO = 0.02643330 eigenvalues EBANDS = -564.50409941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30397661 eV energy without entropy = -90.33040991 energy(sigma->0) = -90.31278771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.8735550E-04 (-0.1273398E-05) number of electron 50.0000013 magnetization augmentation part 2.0659094 magnetization Broyden mixing: rms(total) = 0.11423E-02 rms(broyden)= 0.11422E-02 rms(prec ) = 0.14642E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9029 7.2922 3.7751 2.6415 2.2125 1.5403 1.1023 1.1023 0.9219 0.9526 0.9526 1.0894 1.0894 0.9841 0.9841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3123.10206121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22499768 PAW double counting = 5887.49965710 -5826.04576792 entropy T*S EENTRO = 0.02646289 eigenvalues EBANDS = -564.49598435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30406396 eV energy without entropy = -90.33052686 energy(sigma->0) = -90.31288493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.1015228E-03 (-0.4888273E-05) number of electron 50.0000013 magnetization augmentation part 2.0657242 magnetization Broyden mixing: rms(total) = 0.72852E-03 rms(broyden)= 0.72721E-03 rms(prec ) = 0.94940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8924 7.4410 4.0740 2.6151 2.3043 1.7357 0.9972 0.9972 1.0653 1.0653 1.0931 1.0931 1.0430 1.0430 0.9092 0.9092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3123.10084097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22513926 PAW double counting = 5887.92395503 -5826.47013683 entropy T*S EENTRO = 0.02648259 eigenvalues EBANDS = -564.49739640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30416549 eV energy without entropy = -90.33064807 energy(sigma->0) = -90.31299302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3673157E-04 (-0.5427473E-06) number of electron 50.0000013 magnetization augmentation part 2.0657261 magnetization Broyden mixing: rms(total) = 0.52736E-03 rms(broyden)= 0.52734E-03 rms(prec ) = 0.67670E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9043 7.6953 4.3308 2.6118 2.4966 1.8319 1.0906 1.0906 1.1924 1.1924 1.0947 1.0947 0.9376 0.9758 0.9758 0.9290 0.9290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3123.09060811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22481469 PAW double counting = 5887.86479560 -5826.41079100 entropy T*S EENTRO = 0.02646391 eigenvalues EBANDS = -564.50750915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30420222 eV energy without entropy = -90.33066613 energy(sigma->0) = -90.31302352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.3224045E-04 (-0.4543259E-06) number of electron 50.0000013 magnetization augmentation part 2.0657194 magnetization Broyden mixing: rms(total) = 0.27875E-03 rms(broyden)= 0.27864E-03 rms(prec ) = 0.36257E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9401 7.8109 4.8039 2.8616 2.3454 2.1925 0.9586 0.9586 1.0832 1.0832 1.4396 1.1416 1.1416 1.1327 1.1327 0.9876 0.9876 0.9199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3123.09297427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22509229 PAW double counting = 5888.03961278 -5826.58558142 entropy T*S EENTRO = 0.02646971 eigenvalues EBANDS = -564.50548539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30423446 eV energy without entropy = -90.33070416 energy(sigma->0) = -90.31305769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.1403543E-04 (-0.3574760E-06) number of electron 50.0000013 magnetization augmentation part 2.0656977 magnetization Broyden mixing: rms(total) = 0.13755E-03 rms(broyden)= 0.13724E-03 rms(prec ) = 0.17246E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9315 7.9279 5.0109 3.0123 2.5227 2.2437 1.7539 0.9624 0.9624 1.0905 1.0905 1.1912 1.1912 1.0824 1.0824 0.9461 0.9461 0.8752 0.8752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3123.09740660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22538757 PAW double counting = 5888.03299700 -5826.57901365 entropy T*S EENTRO = 0.02647552 eigenvalues EBANDS = -564.50132017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30424849 eV energy without entropy = -90.33072401 energy(sigma->0) = -90.31307367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 492 total energy-change (2. order) :-0.2538361E-05 (-0.1199532E-06) number of electron 50.0000013 magnetization augmentation part 2.0656977 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1153.95348065 -Hartree energ DENC = -3123.09594540 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.22528774 PAW double counting = 5887.95825745 -5826.50425347 entropy T*S EENTRO = 0.02647545 eigenvalues EBANDS = -564.50270466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30425103 eV energy without entropy = -90.33072648 energy(sigma->0) = -90.31307618 -------------------------------------------------------------------------------------------------------- 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 -79.6811 2 -79.5589 3 -79.5671 4 -79.5573 5 -93.0600 6 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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 1.237 2.973 0.005 4.216 2 1.236 2.995 0.005 4.236 3 1.238 2.972 0.005 4.215 4 1.235 2.969 0.004 4.209 5 0.674 0.960 0.306 1.940 6 0.675 0.976 0.323 1.974 7 0.670 0.951 0.305 1.926 8 0.667 0.923 0.293 1.883 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.159 0.001 0.000 0.160 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.152 18 0.148 0.002 0.000 0.150 -------------------------------------------------- tot 9.16 15.73 1.25 26.13 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 160.643 User time (sec): 159.772 System time (sec): 0.872 Elapsed time (sec): 160.838 Maximum memory used (kb): 896896. Average memory used (kb): N/A Minor page faults: 139256 Major page faults: 0 Voluntary context switches: 2835