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 09:56:50 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 0.281 0.494- 5 1.63 6 1.64 2 0.613 0.504 0.528- 6 1.64 8 1.66 3 0.247 0.365 0.622- 7 1.64 5 1.65 4 0.183 0.612 0.516- 18 0.96 7 1.65 5 0.326 0.236 0.558- 9 1.49 10 1.49 1 1.63 3 1.65 6 0.617 0.349 0.474- 11 1.48 12 1.48 1 1.64 2 1.64 7 0.230 0.527 0.648- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.580 0.654 0.467- 17 1.48 16 1.48 15 1.48 2 1.66 9 0.345 0.140 0.670- 5 1.49 10 0.244 0.179 0.448- 5 1.49 11 0.647 0.350 0.330- 6 1.48 12 0.714 0.274 0.557- 6 1.48 13 0.123 0.556 0.746- 7 1.48 14 0.362 0.566 0.705- 7 1.49 15 0.548 0.747 0.578- 8 1.48 16 0.463 0.647 0.376- 8 1.48 17 0.695 0.702 0.388- 8 1.48 18 0.203 0.583 0.426- 4 0.96 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.469267650 0.281292220 0.493800030 0.612915170 0.503820430 0.528047640 0.246504810 0.365249740 0.622088540 0.182837190 0.612409850 0.515503840 0.326323660 0.236311360 0.558304260 0.617103230 0.349096480 0.474292590 0.230051480 0.526721640 0.648438770 0.579871530 0.654284060 0.466825850 0.345454400 0.140115000 0.670226370 0.243903030 0.178951590 0.447669580 0.646724150 0.349808850 0.329622670 0.714120790 0.274094940 0.557473940 0.123286700 0.555568070 0.746284030 0.362277490 0.565715940 0.704814640 0.547979540 0.747205570 0.578068870 0.462920970 0.646995030 0.375792310 0.695426560 0.701987780 0.387854020 0.203117750 0.582889600 0.425950300 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) 0.46926765 0.28129222 0.49380003 0.61291517 0.50382043 0.52804764 0.24650481 0.36524974 0.62208854 0.18283719 0.61240985 0.51550384 0.32632366 0.23631136 0.55830426 0.61710323 0.34909648 0.47429259 0.23005148 0.52672164 0.64843877 0.57987153 0.65428406 0.46682585 0.34545440 0.14011500 0.67022637 0.24390303 0.17895159 0.44766958 0.64672415 0.34980885 0.32962267 0.71412079 0.27409494 0.55747394 0.12328670 0.55556807 0.74628403 0.36227749 0.56571594 0.70481464 0.54797954 0.74720557 0.57806887 0.46292097 0.64699503 0.37579231 0.69542656 0.70198778 0.38785402 0.20311775 0.58288960 0.42595030 position of ions in cartesian coordinates (Angst): 4.69267650 2.81292220 4.93800030 6.12915170 5.03820430 5.28047640 2.46504810 3.65249740 6.22088540 1.82837190 6.12409850 5.15503840 3.26323660 2.36311360 5.58304260 6.17103230 3.49096480 4.74292590 2.30051480 5.26721640 6.48438770 5.79871530 6.54284060 4.66825850 3.45454400 1.40115000 6.70226370 2.43903030 1.78951590 4.47669580 6.46724150 3.49808850 3.29622670 7.14120790 2.74094940 5.57473940 1.23286700 5.55568070 7.46284030 3.62277490 5.65715940 7.04814640 5.47979540 7.47205570 5.78068870 4.62920970 6.46995030 3.75792310 6.95426560 7.01987780 3.87854020 2.03117750 5.82889600 4.25950300 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1338 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3685798E+03 (-0.1431668E+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 = 904.54364969 -Hartree energ DENC = -2697.87330651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94170117 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.02159728 eigenvalues EBANDS = -270.73548477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.57978029 eV energy without entropy = 368.60137757 energy(sigma->0) = 368.58697939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.3638362E+03 (-0.3501518E+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 = 904.54364969 -Hartree energ DENC = -2697.87330651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94170117 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00565904 eigenvalues EBANDS = -634.59895573 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.74356565 eV energy without entropy = 4.73790661 energy(sigma->0) = 4.74167930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9998730E+02 (-0.9963942E+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 = 904.54364969 -Hartree energ DENC = -2697.87330651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94170117 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02578982 eigenvalues EBANDS = -734.60639036 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.24373820 eV energy without entropy = -95.26952802 energy(sigma->0) = -95.25233481 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4950794E+01 (-0.4937958E+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 = 904.54364969 -Hartree energ DENC = -2697.87330651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94170117 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02632830 eigenvalues EBANDS = -739.55772318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19453254 eV energy without entropy = -100.22086084 energy(sigma->0) = -100.20330864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1001123E+00 (-0.1000661E+00) number of electron 49.9999911 magnetization augmentation part 2.6762701 magnetization Broyden mixing: rms(total) = 0.22315E+01 rms(broyden)= 0.22303E+01 rms(prec ) = 0.27440E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2697.87330651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.94170117 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02623114 eigenvalues EBANDS = -739.65773832 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29464484 eV energy without entropy = -100.32087597 energy(sigma->0) = -100.30338855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8706426E+01 (-0.3107037E+01) number of electron 49.9999923 magnetization augmentation part 2.1131800 magnetization Broyden mixing: rms(total) = 0.11798E+01 rms(broyden)= 0.11795E+01 rms(prec ) = 0.13148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1654 1.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2801.25492354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.72777183 PAW double counting = 3113.88521338 -3052.31267699 entropy T*S EENTRO = 0.02595924 eigenvalues EBANDS = -632.83836353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.58821872 eV energy without entropy = -91.61417796 energy(sigma->0) = -91.59687180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8379146E+00 (-0.1790514E+00) number of electron 49.9999924 magnetization augmentation part 2.0276628 magnetization Broyden mixing: rms(total) = 0.48568E+00 rms(broyden)= 0.48559E+00 rms(prec ) = 0.59474E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2535 1.1198 1.3872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2827.40025946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.81452410 PAW double counting = 4755.57277972 -4694.11893847 entropy T*S EENTRO = 0.02536072 eigenvalues EBANDS = -607.82257164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75030415 eV energy without entropy = -90.77566487 energy(sigma->0) = -90.75875772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3875575E+00 (-0.5269452E-01) number of electron 49.9999924 magnetization augmentation part 2.0476824 magnetization Broyden mixing: rms(total) = 0.17923E+00 rms(broyden)= 0.17919E+00 rms(prec ) = 0.24282E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4312 2.1420 1.0757 1.0757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2842.69880114 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.05774386 PAW double counting = 5468.15549409 -5406.71104186 entropy T*S EENTRO = 0.02581709 eigenvalues EBANDS = -593.37075961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36274669 eV energy without entropy = -90.38856377 energy(sigma->0) = -90.37135238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8842587E-01 (-0.1426090E-01) number of electron 49.9999924 magnetization augmentation part 2.0553758 magnetization Broyden mixing: rms(total) = 0.54423E-01 rms(broyden)= 0.54354E-01 rms(prec ) = 0.10329E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3358 2.2670 1.1252 1.1252 0.8256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2857.32418042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00885592 PAW double counting = 5784.80336858 -5723.40987292 entropy T*S EENTRO = 0.02542263 eigenvalues EBANDS = -579.55671550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27432081 eV energy without entropy = -90.29974345 energy(sigma->0) = -90.28279502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1187307E-01 (-0.2912375E-02) number of electron 49.9999924 magnetization augmentation part 2.0484382 magnetization Broyden mixing: rms(total) = 0.32877E-01 rms(broyden)= 0.32855E-01 rms(prec ) = 0.68163E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3879 2.1938 1.8825 1.0602 1.0602 0.7425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2863.20770232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29033473 PAW double counting = 5826.98957990 -5765.61493636 entropy T*S EENTRO = 0.02507110 eigenvalues EBANDS = -573.92359568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26244775 eV energy without entropy = -90.28751885 energy(sigma->0) = -90.27080478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9837252E-03 (-0.1299275E-02) number of electron 49.9999924 magnetization augmentation part 2.0432259 magnetization Broyden mixing: rms(total) = 0.20062E-01 rms(broyden)= 0.20056E-01 rms(prec ) = 0.43352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4448 2.3978 2.3978 1.1152 1.1152 0.8727 0.7704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2868.32677294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44009519 PAW double counting = 5801.59364795 -5740.20479901 entropy T*S EENTRO = 0.02496131 eigenvalues EBANDS = -568.96936486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26343147 eV energy without entropy = -90.28839278 energy(sigma->0) = -90.27175191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.2851053E-02 (-0.3857050E-03) number of electron 49.9999924 magnetization augmentation part 2.0467525 magnetization Broyden mixing: rms(total) = 0.10532E-01 rms(broyden)= 0.10525E-01 rms(prec ) = 0.26511E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4231 2.6059 2.4361 1.1614 1.1614 1.0174 0.7898 0.7898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2870.58786206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46958378 PAW double counting = 5767.27904551 -5705.86668096 entropy T*S EENTRO = 0.02499948 eigenvalues EBANDS = -566.76416916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26628253 eV energy without entropy = -90.29128200 energy(sigma->0) = -90.27461568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2892531E-02 (-0.1213402E-03) number of electron 49.9999924 magnetization augmentation part 2.0473631 magnetization Broyden mixing: rms(total) = 0.95639E-02 rms(broyden)= 0.95621E-02 rms(prec ) = 0.19488E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5082 3.0903 2.4924 1.6358 1.1315 1.1315 0.9922 0.7960 0.7960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2872.23608617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50443045 PAW double counting = 5761.64721966 -5700.22817285 entropy T*S EENTRO = 0.02507474 eigenvalues EBANDS = -565.16044177 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26917506 eV energy without entropy = -90.29424979 energy(sigma->0) = -90.27753330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.4252165E-02 (-0.1646427E-03) number of electron 49.9999924 magnetization augmentation part 2.0459040 magnetization Broyden mixing: rms(total) = 0.43750E-02 rms(broyden)= 0.43702E-02 rms(prec ) = 0.98496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6258 4.1802 2.5673 2.1342 1.1147 1.1147 0.9438 0.9438 0.8169 0.8169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2874.06775202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53654328 PAW double counting = 5763.14270211 -5701.72272314 entropy T*S EENTRO = 0.02501633 eigenvalues EBANDS = -563.36601467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27342722 eV energy without entropy = -90.29844355 energy(sigma->0) = -90.28176600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2673695E-02 (-0.4290362E-04) number of electron 49.9999924 magnetization augmentation part 2.0456752 magnetization Broyden mixing: rms(total) = 0.35862E-02 rms(broyden)= 0.35849E-02 rms(prec ) = 0.65319E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7333 4.9966 2.6238 2.4236 1.1507 1.1507 1.2121 1.2121 0.9973 0.7833 0.7833 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2874.61418433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53617264 PAW double counting = 5763.82290162 -5702.40149356 entropy T*S EENTRO = 0.02505186 eigenvalues EBANDS = -562.82335003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27610092 eV energy without entropy = -90.30115278 energy(sigma->0) = -90.28445154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 727 total energy-change (2. order) :-0.2806722E-02 (-0.6579410E-04) number of electron 49.9999924 magnetization augmentation part 2.0463903 magnetization Broyden mixing: rms(total) = 0.28647E-02 rms(broyden)= 0.28623E-02 rms(prec ) = 0.43315E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7974 6.1067 2.7823 2.2142 1.8332 1.0708 1.0708 1.1036 1.1036 0.7749 0.7749 0.9364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2874.80501106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53096187 PAW double counting = 5764.98077919 -5703.55970553 entropy T*S EENTRO = 0.02505386 eigenvalues EBANDS = -562.62978686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27890764 eV energy without entropy = -90.30396150 energy(sigma->0) = -90.28725893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.6269902E-03 (-0.8834611E-05) number of electron 49.9999924 magnetization augmentation part 2.0463425 magnetization Broyden mixing: rms(total) = 0.20573E-02 rms(broyden)= 0.20570E-02 rms(prec ) = 0.30251E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8494 6.4586 2.9262 2.5423 1.9782 1.1728 1.1728 1.2021 1.2021 1.0437 0.9411 0.7764 0.7764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2874.75256482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52461474 PAW double counting = 5763.54686178 -5702.12576403 entropy T*S EENTRO = 0.02505031 eigenvalues EBANDS = -562.67653349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27953463 eV energy without entropy = -90.30458494 energy(sigma->0) = -90.28788473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 646 total energy-change (2. order) :-0.6535219E-03 (-0.2365712E-04) number of electron 49.9999924 magnetization augmentation part 2.0461335 magnetization Broyden mixing: rms(total) = 0.14973E-02 rms(broyden)= 0.14949E-02 rms(prec ) = 0.20076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8844 6.9797 3.5300 2.5530 1.9048 1.5510 1.1368 1.1368 1.1678 1.1678 0.7761 0.7761 0.9085 0.9085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2874.77490805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52411462 PAW double counting = 5766.26049218 -5704.83933078 entropy T*S EENTRO = 0.02503806 eigenvalues EBANDS = -562.65439507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28018815 eV energy without entropy = -90.30522621 energy(sigma->0) = -90.28853417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.1286827E-03 (-0.2727552E-05) number of electron 49.9999924 magnetization augmentation part 2.0461143 magnetization Broyden mixing: rms(total) = 0.83492E-03 rms(broyden)= 0.83470E-03 rms(prec ) = 0.11178E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9158 7.4376 3.8457 2.5896 2.3433 1.5607 1.1203 1.1203 1.1450 1.1450 1.0175 1.0175 0.7763 0.7763 0.9255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2874.76544560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52372710 PAW double counting = 5765.86050323 -5704.43948587 entropy T*S EENTRO = 0.02504240 eigenvalues EBANDS = -562.66345898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28031683 eV energy without entropy = -90.30535923 energy(sigma->0) = -90.28866430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.9200502E-04 (-0.2499820E-05) number of electron 49.9999924 magnetization augmentation part 2.0461480 magnetization Broyden mixing: rms(total) = 0.26108E-03 rms(broyden)= 0.25994E-03 rms(prec ) = 0.40586E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9143 7.6086 4.0838 2.5904 2.3718 1.1605 1.1605 1.5003 1.5003 1.1818 1.1818 0.7763 0.7763 0.9555 0.9555 0.9114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2874.75237208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52312796 PAW double counting = 5765.15945197 -5703.73826403 entropy T*S EENTRO = 0.02504312 eigenvalues EBANDS = -562.67619667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28040884 eV energy without entropy = -90.30545196 energy(sigma->0) = -90.28875654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.3856669E-04 (-0.4168137E-06) number of electron 49.9999924 magnetization augmentation part 2.0460964 magnetization Broyden mixing: rms(total) = 0.22532E-03 rms(broyden)= 0.22520E-03 rms(prec ) = 0.32179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9628 7.8857 4.6056 2.6247 2.6247 2.0865 1.5069 1.1307 1.1307 1.1558 1.1558 1.0667 1.0667 0.7761 0.7761 0.9059 0.9059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2874.76009765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52375522 PAW double counting = 5765.30992828 -5703.88887832 entropy T*S EENTRO = 0.02503963 eigenvalues EBANDS = -562.66899547 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28044740 eV energy without entropy = -90.30548704 energy(sigma->0) = -90.28879395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.1533634E-04 (-0.2561830E-06) number of electron 49.9999924 magnetization augmentation part 2.0460866 magnetization Broyden mixing: rms(total) = 0.15455E-03 rms(broyden)= 0.15451E-03 rms(prec ) = 0.20958E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9446 7.9291 4.7782 2.7900 2.6650 1.9852 1.4593 1.4593 1.1372 1.1372 1.1776 1.1776 0.7770 0.7770 1.0431 0.9833 0.8910 0.8910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2874.75706917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52375179 PAW double counting = 5765.01244225 -5703.59133928 entropy T*S EENTRO = 0.02504174 eigenvalues EBANDS = -562.67209097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28046274 eV energy without entropy = -90.30550448 energy(sigma->0) = -90.28880999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2405347E-05 (-0.2966138E-06) number of electron 49.9999924 magnetization augmentation part 2.0460866 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 904.54364969 -Hartree energ DENC = -2874.74853416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52330603 PAW double counting = 5764.71777689 -5703.29653223 entropy T*S EENTRO = 0.02504460 eigenvalues EBANDS = -562.68032716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28046515 eV energy without entropy = -90.30550975 energy(sigma->0) = -90.28881335 -------------------------------------------------------------------------------------------------------- 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 -79.7049 2 -79.6068 3 -79.6312 4 -79.6528 5 -93.1160 6 -93.0953 7 -92.9547 8 -92.7198 9 -39.6150 10 -39.5929 11 -39.7545 12 -39.7144 13 -39.5779 14 -39.4982 15 -39.7771 16 -39.7438 17 -39.7382 18 -44.0706 E-fermi : -5.7392 XC(G=0): -2.6357 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2147 2.00000 2 -24.0221 2.00000 3 -23.6275 2.00000 4 -23.3123 2.00000 5 -14.1152 2.00000 6 -13.4006 2.00000 7 -12.6271 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0.213E+02 -.179E+02 -.256E+02 -.191E-02 0.431E-03 -.244E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69268 2.81292 4.93800 0.047949 -0.114402 -0.077406 6.12915 5.03820 5.28048 0.068894 0.280762 0.052272 2.46505 3.65250 6.22089 -0.202050 -0.041321 -0.195040 1.82837 6.12410 5.15504 -0.040422 -0.015013 0.200156 3.26324 2.36311 5.58304 -0.254659 0.084029 0.091159 6.17103 3.49096 4.74293 -0.290062 -0.020133 0.273988 2.30051 5.26722 6.48439 0.106175 -0.135798 0.074303 5.79872 6.54284 4.66826 -0.026865 -0.165097 0.084059 3.45454 1.40115 6.70226 0.087019 -0.043590 -0.073735 2.43903 1.78952 4.47670 0.042814 0.030521 0.102709 6.46724 3.49809 3.29623 0.132825 -0.096344 -0.205287 7.14121 2.74095 5.57474 0.110010 -0.026950 -0.046924 1.23287 5.55568 7.46284 -0.124128 -0.105935 0.138824 3.62277 5.65716 7.04815 0.062794 0.278651 -0.124172 5.47980 7.47206 5.78069 0.067165 0.019952 0.076004 4.62921 6.46995 3.75792 -0.187711 -0.017585 -0.127962 6.95427 7.01988 3.87854 0.211918 0.131935 -0.061521 2.03118 5.82890 4.25950 0.188333 -0.043682 -0.181427 ----------------------------------------------------------------------------------- total drift: -0.001661 -0.002309 0.008777 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2804651466 eV energy without entropy= -90.3055097456 energy(sigma->0) = -90.28881335 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.231 2.990 0.004 4.225 2 1.237 2.967 0.006 4.210 3 1.234 2.976 0.004 4.214 4 1.243 2.953 0.010 4.206 5 0.669 0.953 0.311 1.934 6 0.673 0.964 0.313 1.950 7 0.675 0.960 0.304 1.939 8 0.690 0.986 0.202 1.877 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.154 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.18 15.76 1.15 26.09 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 160.245 User time (sec): 159.293 System time (sec): 0.952 Elapsed time (sec): 160.423 Maximum memory used (kb): 893676. Average memory used (kb): N/A Minor page faults: 169971 Major page faults: 0 Voluntary context switches: 5270