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 08:16:05 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 0.474 0.238 0.493- 6 1.64 5 1.64 2 0.579 0.487 0.499- 6 1.64 8 1.64 3 0.280 0.353 0.643- 5 1.64 7 1.64 4 0.329 0.578 0.505- 7 1.66 8 1.75 5 0.327 0.218 0.564- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.607 0.329 0.466- 12 1.49 11 1.50 2 1.64 1 1.64 7 0.282 0.517 0.652- 14 1.47 13 1.48 3 1.64 4 1.66 8 0.490 0.616 0.451- 16 1.48 17 1.52 2 1.64 4 1.75 9 0.337 0.110 0.665- 5 1.49 10 0.229 0.184 0.456- 5 1.49 11 0.647 0.319 0.322- 6 1.50 12 0.715 0.283 0.557- 6 1.49 13 0.147 0.550 0.704- 7 1.48 14 0.383 0.572 0.743- 7 1.47 15 0.390 0.805 0.521- 16 0.475 0.631 0.304- 8 1.48 17 0.595 0.720 0.488- 8 1.52 18 0.326 0.765 0.497- LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.473660170 0.237756820 0.493483500 0.578773380 0.486789840 0.499314750 0.279902970 0.352730710 0.643451650 0.328635920 0.577647790 0.505035760 0.326731470 0.217761820 0.563512220 0.606859930 0.329235300 0.465694630 0.282181300 0.516794840 0.652050660 0.490256330 0.616107540 0.450918650 0.337362500 0.110076930 0.665279770 0.228672050 0.183627180 0.456203850 0.646685610 0.319224750 0.321501210 0.714784120 0.282625510 0.556804230 0.147111820 0.549552250 0.704313380 0.383265700 0.571884420 0.743112220 0.389517140 0.805042490 0.520535360 0.475169400 0.630605110 0.304474440 0.594602090 0.719869730 0.487880760 0.325914090 0.765184980 0.497491190 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) 0.47366017 0.23775682 0.49348350 0.57877338 0.48678984 0.49931475 0.27990297 0.35273071 0.64345165 0.32863592 0.57764779 0.50503576 0.32673147 0.21776182 0.56351222 0.60685993 0.32923530 0.46569463 0.28218130 0.51679484 0.65205066 0.49025633 0.61610754 0.45091865 0.33736250 0.11007693 0.66527977 0.22867205 0.18362718 0.45620385 0.64668561 0.31922475 0.32150121 0.71478412 0.28262551 0.55680423 0.14711182 0.54955225 0.70431338 0.38326570 0.57188442 0.74311222 0.38951714 0.80504249 0.52053536 0.47516940 0.63060511 0.30447444 0.59460209 0.71986973 0.48788076 0.32591409 0.76518498 0.49749119 position of ions in cartesian coordinates (Angst): 4.73660170 2.37756820 4.93483500 5.78773380 4.86789840 4.99314750 2.79902970 3.52730710 6.43451650 3.28635920 5.77647790 5.05035760 3.26731470 2.17761820 5.63512220 6.06859930 3.29235300 4.65694630 2.82181300 5.16794840 6.52050660 4.90256330 6.16107540 4.50918650 3.37362500 1.10076930 6.65279770 2.28672050 1.83627180 4.56203850 6.46685610 3.19224750 3.21501210 7.14784120 2.82625510 5.56804230 1.47111820 5.49552250 7.04313380 3.83265700 5.71884420 7.43112220 3.89517140 8.05042490 5.20535360 4.75169400 6.30605110 3.04474440 5.94602090 7.19869730 4.87880760 3.25914090 7.65184980 4.97491190 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4065 (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) : 0.3736569E+03 (-0.1431714E+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 = 1161.45415907 -Hartree energ DENC = -2953.81091018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49304651 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00632780 eigenvalues EBANDS = -267.19783841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.65694718 eV energy without entropy = 373.66327498 energy(sigma->0) = 373.65905645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3686444E+03 (-0.3562001E+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 = 1161.45415907 -Hartree energ DENC = -2953.81091018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49304651 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00365864 eigenvalues EBANDS = -635.85219270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.01257933 eV energy without entropy = 5.00892069 energy(sigma->0) = 5.01135978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1001795E+03 (-0.9979507E+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 = 1161.45415907 -Hartree energ DENC = -2953.81091018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49304651 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01793200 eigenvalues EBANDS = -736.04593583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.16689044 eV energy without entropy = -95.18482244 energy(sigma->0) = -95.17286777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4724758E+01 (-0.4709756E+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 = 1161.45415907 -Hartree energ DENC = -2953.81091018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49304651 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02624497 eigenvalues EBANDS = -740.77900723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.89164886 eV energy without entropy = -99.91789384 energy(sigma->0) = -99.90039719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9838236E-01 (-0.9833336E-01) number of electron 49.9999975 magnetization augmentation part 2.6838633 magnetization Broyden mixing: rms(total) = 0.22452E+01 rms(broyden)= 0.22442E+01 rms(prec ) = 0.27478E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -2953.81091018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.49304651 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02590710 eigenvalues EBANDS = -740.87705171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.99003122 eV energy without entropy = -100.01593832 energy(sigma->0) = -99.99866692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8538119E+01 (-0.3017082E+01) number of electron 49.9999976 magnetization augmentation part 2.1153987 magnetization Broyden mixing: rms(total) = 0.11744E+01 rms(broyden)= 0.11740E+01 rms(prec ) = 0.13055E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1856 1.1856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3054.99321226 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.17425526 PAW double counting = 3123.27764983 -3061.62456274 entropy T*S EENTRO = 0.01608426 eigenvalues EBANDS = -636.39143648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.45191186 eV energy without entropy = -91.46799612 energy(sigma->0) = -91.45727328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8223837E+00 (-0.1726914E+00) number of electron 49.9999976 magnetization augmentation part 2.0261246 magnetization Broyden mixing: rms(total) = 0.48023E+00 rms(broyden)= 0.48016E+00 rms(prec ) = 0.58543E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2664 1.1204 1.4125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3081.30049160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25594411 PAW double counting = 4788.25542059 -4726.71267245 entropy T*S EENTRO = 0.01373224 eigenvalues EBANDS = -611.23077127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62952812 eV energy without entropy = -90.64326035 energy(sigma->0) = -90.63410553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3738928E+00 (-0.5598440E-01) number of electron 49.9999976 magnetization augmentation part 2.0492421 magnetization Broyden mixing: rms(total) = 0.16723E+00 rms(broyden)= 0.16722E+00 rms(prec ) = 0.22860E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4639 2.1797 1.1060 1.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3096.76621014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.47981586 PAW double counting = 5510.01498956 -5448.46595056 entropy T*S EENTRO = 0.01265444 eigenvalues EBANDS = -596.62024472 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25563529 eV energy without entropy = -90.26828973 energy(sigma->0) = -90.25985343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8959363E-01 (-0.1282571E-01) number of electron 49.9999977 magnetization augmentation part 2.0495566 magnetization Broyden mixing: rms(total) = 0.43199E-01 rms(broyden)= 0.43179E-01 rms(prec ) = 0.87389E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 2.3753 1.0836 1.0836 1.4993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3113.24631034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48631868 PAW double counting = 5804.93948808 -5743.44655841 entropy T*S EENTRO = 0.01264325 eigenvalues EBANDS = -581.00093318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16604165 eV energy without entropy = -90.17868490 energy(sigma->0) = -90.17025607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9787856E-02 (-0.3445225E-02) number of electron 49.9999977 magnetization augmentation part 2.0413277 magnetization Broyden mixing: rms(total) = 0.28627E-01 rms(broyden)= 0.28617E-01 rms(prec ) = 0.55251E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6547 2.5028 2.5028 0.9635 1.1522 1.1522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3121.75831016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82083860 PAW double counting = 5823.63952497 -5762.15705736 entropy T*S EENTRO = 0.01271733 eigenvalues EBANDS = -572.80327744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.15625380 eV energy without entropy = -90.16897113 energy(sigma->0) = -90.16049291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3991732E-02 (-0.1058069E-02) number of electron 49.9999977 magnetization augmentation part 2.0477046 magnetization Broyden mixing: rms(total) = 0.16575E-01 rms(broyden)= 0.16566E-01 rms(prec ) = 0.32357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5571 2.6762 2.0157 1.3061 1.0152 1.1647 1.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3124.77437921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79966757 PAW double counting = 5742.93941499 -5681.41503399 entropy T*S EENTRO = 0.01265013 eigenvalues EBANDS = -569.81187528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16024553 eV energy without entropy = -90.17289565 energy(sigma->0) = -90.16446224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1743722E-02 (-0.3447105E-03) number of electron 49.9999977 magnetization augmentation part 2.0440418 magnetization Broyden mixing: rms(total) = 0.89285E-02 rms(broyden)= 0.89242E-02 rms(prec ) = 0.21531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6578 3.1338 2.5079 1.7192 1.0998 1.0998 0.9593 1.0850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3127.28234862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90394583 PAW double counting = 5771.20125709 -5709.68404728 entropy T*S EENTRO = 0.01270869 eigenvalues EBANDS = -567.40281522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16198925 eV energy without entropy = -90.17469794 energy(sigma->0) = -90.16622548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.4279287E-02 (-0.2348515E-03) number of electron 49.9999977 magnetization augmentation part 2.0459059 magnetization Broyden mixing: rms(total) = 0.82094E-02 rms(broyden)= 0.82065E-02 rms(prec ) = 0.13517E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6659 3.4281 2.3478 2.3478 0.9350 1.1236 1.1236 1.0108 1.0108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3128.91508082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89074278 PAW double counting = 5750.53766487 -5689.00377452 entropy T*S EENTRO = 0.01272394 eigenvalues EBANDS = -565.77785506 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16626854 eV energy without entropy = -90.17899248 energy(sigma->0) = -90.17050985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.2290736E-02 (-0.5817390E-04) number of electron 49.9999977 magnetization augmentation part 2.0449851 magnetization Broyden mixing: rms(total) = 0.32827E-02 rms(broyden)= 0.32808E-02 rms(prec ) = 0.72889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8171 4.9874 2.6592 2.1631 0.9287 1.1729 1.1201 1.1201 1.1015 1.1015 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3129.75524743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91312787 PAW double counting = 5759.05440187 -5697.52388165 entropy T*S EENTRO = 0.01268302 eigenvalues EBANDS = -564.95895322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16855927 eV energy without entropy = -90.18124229 energy(sigma->0) = -90.17278695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.2939731E-02 (-0.5203288E-04) number of electron 49.9999977 magnetization augmentation part 2.0442749 magnetization Broyden mixing: rms(total) = 0.35093E-02 rms(broyden)= 0.35076E-02 rms(prec ) = 0.53726E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8902 5.8913 2.7185 2.3823 1.7586 1.0552 1.0552 0.9284 0.9284 1.0920 1.0920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3130.25896457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91637504 PAW double counting = 5762.40308848 -5700.87434885 entropy T*S EENTRO = 0.01268028 eigenvalues EBANDS = -564.45963965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17149900 eV energy without entropy = -90.18417928 energy(sigma->0) = -90.17572576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 823 total energy-change (2. order) :-0.1707627E-02 (-0.2459554E-04) number of electron 49.9999977 magnetization augmentation part 2.0442639 magnetization Broyden mixing: rms(total) = 0.19115E-02 rms(broyden)= 0.19107E-02 rms(prec ) = 0.29065E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9885 6.6711 3.1308 2.6168 1.8752 1.0776 1.0776 1.3176 1.1300 1.1300 0.9625 0.8847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3130.37699182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91498889 PAW double counting = 5764.39876684 -5702.87092557 entropy T*S EENTRO = 0.01270172 eigenvalues EBANDS = -564.34105696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17320663 eV energy without entropy = -90.18590835 energy(sigma->0) = -90.17744054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.7954873E-03 (-0.1403970E-04) number of electron 49.9999977 magnetization augmentation part 2.0447700 magnetization Broyden mixing: rms(total) = 0.16268E-02 rms(broyden)= 0.16260E-02 rms(prec ) = 0.21227E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9933 7.1180 3.5171 2.5610 2.0877 1.5141 1.0440 1.0440 1.1143 1.1143 0.9158 0.9448 0.9448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3130.26756210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90720382 PAW double counting = 5762.20758051 -5700.67887261 entropy T*S EENTRO = 0.01269607 eigenvalues EBANDS = -564.44435807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17400212 eV energy without entropy = -90.18669818 energy(sigma->0) = -90.17823414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 557 total energy-change (2. order) :-0.2318188E-03 (-0.2759631E-05) number of electron 49.9999977 magnetization augmentation part 2.0448712 magnetization Broyden mixing: rms(total) = 0.86387E-03 rms(broyden)= 0.86357E-03 rms(prec ) = 0.11268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0387 7.4695 3.8997 2.6002 2.3838 1.6175 1.0987 1.0987 1.1539 1.1539 1.0955 1.0955 0.9180 0.9180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3130.22772507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90495083 PAW double counting = 5761.11737073 -5699.58848016 entropy T*S EENTRO = 0.01269037 eigenvalues EBANDS = -564.48235091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17423394 eV energy without entropy = -90.18692430 energy(sigma->0) = -90.17846406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 516 total energy-change (2. order) :-0.1429351E-03 (-0.3166591E-05) number of electron 49.9999977 magnetization augmentation part 2.0446561 magnetization Broyden mixing: rms(total) = 0.46335E-03 rms(broyden)= 0.46268E-03 rms(prec ) = 0.61514E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0364 7.6410 4.3251 2.5704 2.5704 1.7703 1.1008 1.1008 1.1523 1.1523 1.2238 1.0084 1.0084 0.9066 0.9793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3130.23315383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90574498 PAW double counting = 5761.56266010 -5700.03395894 entropy T*S EENTRO = 0.01268871 eigenvalues EBANDS = -564.47766815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17437687 eV energy without entropy = -90.18706558 energy(sigma->0) = -90.17860644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3297611E-04 (-0.3541676E-06) number of electron 49.9999977 magnetization augmentation part 2.0446424 magnetization Broyden mixing: rms(total) = 0.31011E-03 rms(broyden)= 0.31008E-03 rms(prec ) = 0.40290E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0500 7.8435 4.5754 2.7150 2.7150 1.7734 1.4508 1.1536 1.1536 1.1670 1.1670 1.1296 1.1296 0.9637 0.9066 0.9066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3130.22595466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90555597 PAW double counting = 5761.63341157 -5700.10454048 entropy T*S EENTRO = 0.01269030 eigenvalues EBANDS = -564.48488281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17440985 eV energy without entropy = -90.18710014 energy(sigma->0) = -90.17863995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.1910543E-04 (-0.3935988E-06) number of electron 49.9999977 magnetization augmentation part 2.0446451 magnetization Broyden mixing: rms(total) = 0.98520E-04 rms(broyden)= 0.98100E-04 rms(prec ) = 0.13808E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0547 7.9540 4.8314 2.9918 2.6119 1.9033 1.9033 1.1574 1.1574 1.2104 1.2104 1.1230 1.1230 0.9493 0.9493 0.9102 0.8894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3130.22569953 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90563547 PAW double counting = 5761.45928782 -5699.93033427 entropy T*S EENTRO = 0.01269108 eigenvalues EBANDS = -564.48531980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17442895 eV energy without entropy = -90.18712004 energy(sigma->0) = -90.17865931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.6166020E-05 (-0.1022278E-06) number of electron 49.9999977 magnetization augmentation part 2.0446451 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1161.45415907 -Hartree energ DENC = -3130.22946377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.90580374 PAW double counting = 5761.44030483 -5699.91135384 entropy T*S EENTRO = 0.01269030 eigenvalues EBANDS = -564.48172664 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17443512 eV energy without entropy = -90.18712542 energy(sigma->0) = -90.17866522 -------------------------------------------------------------------------------------------------------- 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 -79.6666 2 -79.6835 3 -79.6580 4 -79.5252 5 -93.0844 6 -93.0749 7 -93.1026 8 -93.4519 9 -39.5764 10 -39.6149 11 -39.5951 12 -39.5923 13 -39.8012 14 -39.6929 15 -40.6568 16 -39.8132 17 -39.7186 18 -40.9589 E-fermi : -5.6505 XC(G=0): -2.5612 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2847 2.00000 2 -23.7845 2.00000 3 -23.6454 2.00000 4 -23.1183 2.00000 5 -14.1888 2.00000 6 -13.1130 2.00000 7 -12.8940 2.00000 8 -11.1493 2.00000 9 -10.6685 2.00000 10 -9.9286 2.00000 11 -9.6614 2.00000 12 -9.2831 2.00000 13 -9.1784 2.00000 14 -8.8258 2.00000 15 -8.6239 2.00000 16 -8.3617 2.00000 17 -8.0696 2.00000 18 -7.5629 2.00000 19 -7.3646 2.00000 20 -7.0946 2.00000 21 -6.8964 2.00000 22 -6.3584 2.00001 23 -6.1982 2.00075 24 -6.1609 2.00183 25 -5.8097 1.97814 26 -0.0909 0.00000 27 0.2307 0.00000 28 0.4289 0.00000 29 0.5464 0.00000 30 0.6956 0.00000 31 1.1047 0.00000 32 1.3777 0.00000 33 1.4770 0.00000 34 1.6008 0.00000 35 1.6542 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2852 2.00000 2 -23.7849 2.00000 3 -23.6458 2.00000 4 -23.1188 2.00000 5 -14.1890 2.00000 6 -13.1133 2.00000 7 -12.8944 2.00000 8 -11.1497 2.00000 9 -10.6687 2.00000 10 -9.9279 2.00000 11 -9.6618 2.00000 12 -9.2829 2.00000 13 -9.1827 2.00000 14 -8.8262 2.00000 15 -8.6243 2.00000 16 -8.3611 2.00000 17 -8.0694 2.00000 18 -7.5637 2.00000 19 -7.3653 2.00000 20 -7.0962 2.00000 21 -6.8965 2.00000 22 -6.3590 2.00001 23 -6.1991 2.00073 24 -6.1610 2.00183 25 -5.8140 1.98881 26 -0.0646 0.00000 27 0.2644 0.00000 28 0.4617 0.00000 29 0.6644 0.00000 30 0.7192 0.00000 31 1.0264 0.00000 32 1.2555 0.00000 33 1.3906 0.00000 34 1.5631 0.00000 35 1.7166 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-205.01386 -0.01034 0.02984 -0.43619 Local -2195.74288 -3546.95295 -275.14031 45.49713 145.17653 906.23565 n-local 15.64894 14.09595 15.49930 1.89466 -1.17219 0.18741 augment 7.14905 6.97157 7.96064 -0.28105 0.09387 0.45733 Kinetic 740.28755 735.92144 765.61136 -5.24441 0.71986 15.41876 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -6.3270473 1.7718541 -2.8670222 -2.7238568 0.4158402 1.3981042 in kB -10.1370517 2.8388245 -4.5934780 -4.3641017 0.6662498 2.2400109 external PRESSURE = -3.9639018 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1744351197 eV energy without entropy= -90.1871254191 energy(sigma->0) = -90.17866522 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.981 0.005 4.219 2 1.240 2.976 0.006 4.221 3 1.235 2.978 0.005 4.218 4 1.247 2.926 0.006 4.179 5 0.672 0.957 0.311 1.939 6 0.673 0.960 0.311 1.944 7 0.674 0.964 0.303 1.941 8 0.671 0.913 0.270 1.854 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.156 0.001 0.000 0.156 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.148 0.001 0.000 0.148 18 0.148 0.002 0.000 0.150 -------------------------------------------------- tot 9.16 15.66 1.22 26.04 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.089 User time (sec): 158.197 System time (sec): 0.892 Elapsed time (sec): 159.574 Maximum memory used (kb): 891420. Average memory used (kb): N/A Minor page faults: 176025 Major page faults: 0 Voluntary context switches: 3895