vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:38:09 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 0.467 0.245 0.471- 5 1.63 6 1.65 2 0.565 0.474 0.365- 6 1.64 8 1.67 3 0.331 0.379 0.657- 5 1.62 7 1.65 4 0.276 0.646 0.635- 18 0.92 7 1.66 5 0.327 0.252 0.556- 9 1.49 10 1.49 3 1.62 1 1.63 6 0.603 0.329 0.432- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.266 0.511 0.731- 14 1.47 13 1.48 3 1.65 4 1.66 8 0.526 0.635 0.370- 16 1.47 17 1.49 15 1.53 2 1.67 9 0.316 0.128 0.637- 5 1.49 10 0.214 0.266 0.461- 5 1.49 11 0.676 0.249 0.330- 6 1.48 12 0.684 0.351 0.554- 6 1.49 13 0.121 0.486 0.750- 7 1.48 14 0.341 0.530 0.856- 7 1.47 15 0.387 0.686 0.332- 8 1.53 16 0.613 0.704 0.273- 8 1.47 17 0.559 0.690 0.505- 8 1.49 18 0.339 0.710 0.617- 4 0.92 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) 0.467022840 0.245182530 0.471449390 0.564977500 0.473516730 0.365037440 0.331102300 0.378615910 0.656944770 0.275583740 0.645897470 0.634637360 0.327387080 0.252207130 0.556072790 0.603020050 0.328871230 0.431860670 0.265658550 0.511108920 0.730952980 0.526074790 0.635347600 0.370072680 0.316011340 0.127965750 0.636895000 0.213826460 0.266182850 0.460515750 0.675784960 0.249219140 0.330223970 0.684439170 0.351161750 0.554485460 0.120856200 0.486471630 0.749677380 0.341192970 0.529838950 0.855779580 0.386643310 0.686276440 0.331650300 0.612520090 0.704074360 0.273326360 0.558741370 0.690475420 0.504956260 0.339243400 0.710104140 0.616519860 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) 0.46702284 0.24518253 0.47144939 0.56497750 0.47351673 0.36503744 0.33110230 0.37861591 0.65694477 0.27558374 0.64589747 0.63463736 0.32738708 0.25220713 0.55607279 0.60302005 0.32887123 0.43186067 0.26565855 0.51110892 0.73095298 0.52607479 0.63534760 0.37007268 0.31601134 0.12796575 0.63689500 0.21382646 0.26618285 0.46051575 0.67578496 0.24921914 0.33022397 0.68443917 0.35116175 0.55448546 0.12085620 0.48647163 0.74967738 0.34119297 0.52983895 0.85577958 0.38664331 0.68627644 0.33165030 0.61252009 0.70407436 0.27332636 0.55874137 0.69047542 0.50495626 0.33924340 0.71010414 0.61651986 position of ions in cartesian coordinates (Angst): 4.67022840 2.45182530 4.71449390 5.64977500 4.73516730 3.65037440 3.31102300 3.78615910 6.56944770 2.75583740 6.45897470 6.34637360 3.27387080 2.52207130 5.56072790 6.03020050 3.28871230 4.31860670 2.65658550 5.11108920 7.30952980 5.26074790 6.35347600 3.70072680 3.16011340 1.27965750 6.36895000 2.13826460 2.66182850 4.60515750 6.75784960 2.49219140 3.30223970 6.84439170 3.51161750 5.54485460 1.20856200 4.86471630 7.49677380 3.41192970 5.29838950 8.55779580 3.86643310 6.86276440 3.31650300 6.12520090 7.04074360 2.73326360 5.58741370 6.90475420 5.04956260 3.39243400 7.10104140 6.16519860 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 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) : 0.3670600E+03 (-0.1430931E+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 = 859.92070218 -Hartree energ DENC = -2652.02385729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91172686 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00467374 eigenvalues EBANDS = -273.47802740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.06003607 eV energy without entropy = 367.05536233 energy(sigma->0) = 367.05847815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3645014E+03 (-0.3527519E+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 = 859.92070218 -Hartree energ DENC = -2652.02385729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91172686 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00230871 eigenvalues EBANDS = -637.97702699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.55867145 eV energy without entropy = 2.55636274 energy(sigma->0) = 2.55790188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9827192E+02 (-0.9795424E+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 = 859.92070218 -Hartree energ DENC = -2652.02385729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91172686 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02558991 eigenvalues EBANDS = -736.27223206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.71325241 eV energy without entropy = -95.73884232 energy(sigma->0) = -95.72178238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4443560E+01 (-0.4433403E+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 = 859.92070218 -Hartree energ DENC = -2652.02385729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91172686 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03935912 eigenvalues EBANDS = -740.72956077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.15681191 eV energy without entropy = -100.19617104 energy(sigma->0) = -100.16993162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8667345E-01 (-0.8663638E-01) number of electron 49.9999871 magnetization augmentation part 2.7018235 magnetization Broyden mixing: rms(total) = 0.22370E+01 rms(broyden)= 0.22359E+01 rms(prec ) = 0.27514E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2652.02385729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91172686 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03909435 eigenvalues EBANDS = -740.81596944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24348536 eV energy without entropy = -100.28257971 energy(sigma->0) = -100.25651681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8828666E+01 (-0.3145114E+01) number of electron 49.9999893 magnetization augmentation part 2.1409694 magnetization Broyden mixing: rms(total) = 0.11760E+01 rms(broyden)= 0.11757E+01 rms(prec ) = 0.13091E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 1.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2755.94014641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.74517351 PAW double counting = 3111.14167724 -3049.59881149 entropy T*S EENTRO = 0.02335952 eigenvalues EBANDS = -633.34192515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41481941 eV energy without entropy = -91.43817893 energy(sigma->0) = -91.42260591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8226989E+00 (-0.1875087E+00) number of electron 49.9999895 magnetization augmentation part 2.0490033 magnetization Broyden mixing: rms(total) = 0.48320E+00 rms(broyden)= 0.48313E+00 rms(prec ) = 0.58971E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2509 1.1482 1.3535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2782.57861780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.87092916 PAW double counting = 4755.07926410 -4693.67731740 entropy T*S EENTRO = 0.01956299 eigenvalues EBANDS = -607.86179496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59212054 eV energy without entropy = -90.61168353 energy(sigma->0) = -90.59864154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3792137E+00 (-0.5413290E-01) number of electron 49.9999894 magnetization augmentation part 2.0704952 magnetization Broyden mixing: rms(total) = 0.17349E+00 rms(broyden)= 0.17348E+00 rms(prec ) = 0.23426E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4677 2.1975 1.1028 1.1028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2797.30083141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.08867362 PAW double counting = 5446.81324683 -5385.42282384 entropy T*S EENTRO = 0.01697664 eigenvalues EBANDS = -593.96400211 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21290689 eV energy without entropy = -90.22988353 energy(sigma->0) = -90.21856577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8878620E-01 (-0.1464897E-01) number of electron 49.9999894 magnetization augmentation part 2.0743315 magnetization Broyden mixing: rms(total) = 0.43338E-01 rms(broyden)= 0.43315E-01 rms(prec ) = 0.85007E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5273 2.3826 1.1062 1.1062 1.5141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2813.51128345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13999801 PAW double counting = 5757.39178492 -5696.06134095 entropy T*S EENTRO = 0.01617331 eigenvalues EBANDS = -578.65530590 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12412069 eV energy without entropy = -90.14029400 energy(sigma->0) = -90.12951179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.5411746E-02 (-0.4482871E-02) number of electron 49.9999895 magnetization augmentation part 2.0639913 magnetization Broyden mixing: rms(total) = 0.31270E-01 rms(broyden)= 0.31256E-01 rms(prec ) = 0.53306E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5439 2.2735 2.2735 0.9222 1.1253 1.1253 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2822.31861496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51211690 PAW double counting = 5789.43758123 -5728.12277759 entropy T*S EENTRO = 0.01597669 eigenvalues EBANDS = -570.19884458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.11870894 eV energy without entropy = -90.13468563 energy(sigma->0) = -90.12403450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4020638E-02 (-0.6995593E-03) number of electron 49.9999895 magnetization augmentation part 2.0667937 magnetization Broyden mixing: rms(total) = 0.12440E-01 rms(broyden)= 0.12438E-01 rms(prec ) = 0.30956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5470 2.6171 2.0160 1.0128 1.1859 1.2250 1.2250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2823.16820882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45398375 PAW double counting = 5736.30987138 -5674.96127159 entropy T*S EENTRO = 0.01566614 eigenvalues EBANDS = -569.32862380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12272958 eV energy without entropy = -90.13839572 energy(sigma->0) = -90.12795162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3588089E-02 (-0.6727759E-03) number of electron 49.9999895 magnetization augmentation part 2.0708181 magnetization Broyden mixing: rms(total) = 0.13562E-01 rms(broyden)= 0.13553E-01 rms(prec ) = 0.23439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5258 2.6968 2.5681 0.9546 1.1423 1.1423 1.0883 1.0883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2825.59347018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52534313 PAW double counting = 5735.45525008 -5674.09424794 entropy T*S EENTRO = 0.01540250 eigenvalues EBANDS = -566.99044862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12631767 eV energy without entropy = -90.14172016 energy(sigma->0) = -90.13145183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.2302587E-02 (-0.2158404E-03) number of electron 49.9999895 magnetization augmentation part 2.0682732 magnetization Broyden mixing: rms(total) = 0.71114E-02 rms(broyden)= 0.71087E-02 rms(prec ) = 0.14455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6698 3.4029 2.3846 2.2874 0.9541 1.1044 1.1044 1.0603 1.0603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2826.64164225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52972092 PAW double counting = 5723.82521975 -5662.46453196 entropy T*S EENTRO = 0.01549583 eigenvalues EBANDS = -565.94873592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12862025 eV energy without entropy = -90.14411608 energy(sigma->0) = -90.13378553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3185046E-02 (-0.1251751E-03) number of electron 49.9999895 magnetization augmentation part 2.0674676 magnetization Broyden mixing: rms(total) = 0.59079E-02 rms(broyden)= 0.59057E-02 rms(prec ) = 0.91783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6864 4.2248 2.4173 2.4173 1.1492 1.1492 1.0335 0.8782 0.9541 0.9541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2828.09393437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56400321 PAW double counting = 5732.29204103 -5670.93003816 entropy T*S EENTRO = 0.01542461 eigenvalues EBANDS = -564.53515499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13180530 eV energy without entropy = -90.14722991 energy(sigma->0) = -90.13694684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1726294E-02 (-0.2215153E-04) number of electron 49.9999895 magnetization augmentation part 2.0670578 magnetization Broyden mixing: rms(total) = 0.41557E-02 rms(broyden)= 0.41551E-02 rms(prec ) = 0.64117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7613 5.0462 2.6024 2.3503 1.0693 1.0693 1.3593 1.1016 1.1016 0.9566 0.9566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2828.45967635 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57020569 PAW double counting = 5733.16859126 -5671.80814689 entropy T*S EENTRO = 0.01536429 eigenvalues EBANDS = -564.17572297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13353159 eV energy without entropy = -90.14889589 energy(sigma->0) = -90.13865303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 668 total energy-change (2. order) :-0.1499829E-02 (-0.6895147E-04) number of electron 49.9999895 magnetization augmentation part 2.0686989 magnetization Broyden mixing: rms(total) = 0.33139E-02 rms(broyden)= 0.33099E-02 rms(prec ) = 0.46784E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8151 5.7665 2.7838 2.5152 1.7249 1.0288 1.0288 1.1326 1.1326 0.9922 0.9922 0.8680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2828.43293494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55678670 PAW double counting = 5728.58203504 -5667.21806165 entropy T*S EENTRO = 0.01531670 eigenvalues EBANDS = -564.19402665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13503142 eV energy without entropy = -90.15034812 energy(sigma->0) = -90.14013699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.6578677E-03 (-0.8469129E-05) number of electron 49.9999895 magnetization augmentation part 2.0686373 magnetization Broyden mixing: rms(total) = 0.25872E-02 rms(broyden)= 0.25871E-02 rms(prec ) = 0.33393E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8971 6.4394 3.0604 2.3854 2.3854 1.0747 1.0747 1.1569 1.1569 1.1040 1.0065 1.0065 0.9138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2828.49781942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55657185 PAW double counting = 5730.14736216 -5668.78396848 entropy T*S EENTRO = 0.01534140 eigenvalues EBANDS = -564.12903017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13568929 eV energy without entropy = -90.15103069 energy(sigma->0) = -90.14080309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.4043640E-03 (-0.1215715E-04) number of electron 49.9999895 magnetization augmentation part 2.0684643 magnetization Broyden mixing: rms(total) = 0.94944E-03 rms(broyden)= 0.94767E-03 rms(prec ) = 0.12734E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9371 7.0137 3.6605 2.5641 2.2219 1.5873 1.0691 1.0691 1.0997 1.0997 0.9927 0.9927 0.9058 0.9058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2828.46681332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55350251 PAW double counting = 5731.20878829 -5669.84502257 entropy T*S EENTRO = 0.01535400 eigenvalues EBANDS = -564.15775594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13609366 eV energy without entropy = -90.15144766 energy(sigma->0) = -90.14121166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.9691412E-04 (-0.1816829E-05) number of electron 49.9999895 magnetization augmentation part 2.0681980 magnetization Broyden mixing: rms(total) = 0.60175E-03 rms(broyden)= 0.60130E-03 rms(prec ) = 0.79535E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9040 7.1785 3.7590 2.5679 2.2611 1.7386 1.0683 1.0683 1.1168 1.1168 1.0556 1.0556 0.9369 0.9369 0.7956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2828.50580644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55630419 PAW double counting = 5732.90520209 -5671.54223852 entropy T*S EENTRO = 0.01535581 eigenvalues EBANDS = -564.12086107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13619057 eV energy without entropy = -90.15154638 energy(sigma->0) = -90.14130917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.6150704E-04 (-0.1131147E-05) number of electron 49.9999895 magnetization augmentation part 2.0680112 magnetization Broyden mixing: rms(total) = 0.66884E-03 rms(broyden)= 0.66865E-03 rms(prec ) = 0.84409E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9854 7.5766 4.2771 2.6475 2.6475 1.7923 1.6812 1.0810 1.0810 1.0512 1.0512 1.0980 1.0980 0.9246 0.8872 0.8872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2828.51089215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55695489 PAW double counting = 5732.96190133 -5671.59920745 entropy T*S EENTRO = 0.01535561 eigenvalues EBANDS = -564.11621768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13625208 eV energy without entropy = -90.15160769 energy(sigma->0) = -90.14137061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.4084238E-04 (-0.6383756E-06) number of electron 49.9999895 magnetization augmentation part 2.0680380 magnetization Broyden mixing: rms(total) = 0.29680E-03 rms(broyden)= 0.29673E-03 rms(prec ) = 0.37829E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9940 7.6400 4.6416 2.8166 2.8166 2.0960 1.6376 1.0771 1.0771 1.1266 1.1266 1.1061 1.1061 0.9246 0.9246 0.8931 0.8931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2828.48563895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55573438 PAW double counting = 5732.03837995 -5670.67536593 entropy T*S EENTRO = 0.01534741 eigenvalues EBANDS = -564.14060316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13629292 eV energy without entropy = -90.15164033 energy(sigma->0) = -90.14140872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.8085528E-05 (-0.8104111E-06) number of electron 49.9999895 magnetization augmentation part 2.0680380 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.92070218 -Hartree energ DENC = -2828.47709373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55518610 PAW double counting = 5731.66261715 -5670.29938152 entropy T*S EENTRO = 0.01534274 eigenvalues EBANDS = -564.14882512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13630100 eV energy without entropy = -90.15164374 energy(sigma->0) = -90.14141525 -------------------------------------------------------------------------------------------------------- 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 -79.6379 2 -79.7526 3 -79.6896 4 -79.5987 5 -93.0241 6 -93.1112 7 -93.1036 8 -92.8917 9 -39.5948 10 -39.5771 11 -39.6685 12 -39.6271 13 -39.7242 14 -39.7504 15 -39.7107 16 -39.6273 17 -39.8230 18 -44.6568 E-fermi : -5.7484 XC(G=0): -2.6543 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2511 2.00000 2 -24.0356 2.00000 3 -23.7000 2.00000 4 -23.3419 2.00000 5 -14.1899 2.00000 6 -13.6531 2.00000 7 -12.8159 2.00000 8 -11.7281 2.00000 9 -10.5789 2.00000 10 -9.8252 2.00000 11 -9.4441 2.00000 12 -9.2885 2.00000 13 -8.9977 2.00000 14 -8.5596 2.00000 15 -8.4965 2.00000 16 -8.1329 2.00000 17 -7.8300 2.00000 18 -7.5563 2.00000 19 -7.1294 2.00000 20 -6.9191 2.00000 21 -6.7037 2.00000 22 -6.4957 2.00000 23 -6.3074 2.00056 24 -6.1698 2.01115 25 -5.9129 1.99127 26 -0.1424 0.00000 27 0.0822 0.00000 28 0.5676 0.00000 29 0.6790 0.00000 30 0.7481 0.00000 31 1.1667 0.00000 32 1.3145 0.00000 33 1.4788 0.00000 34 1.5970 0.00000 35 1.7613 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2516 2.00000 2 -24.0361 2.00000 3 -23.7005 2.00000 4 -23.3425 2.00000 5 -14.1901 2.00000 6 -13.6535 2.00000 7 -12.8164 2.00000 8 -11.7286 2.00000 9 -10.5785 2.00000 10 -9.8250 2.00000 11 -9.4464 2.00000 12 -9.2892 2.00000 13 -8.9974 2.00000 14 -8.5598 2.00000 15 -8.4960 2.00000 16 -8.1333 2.00000 17 -7.8315 2.00000 18 -7.5571 2.00000 19 -7.1317 2.00000 20 -6.9208 2.00000 21 -6.7046 2.00000 22 -6.4963 2.00000 23 -6.3095 2.00053 24 -6.1657 2.01196 25 -5.9170 2.00054 26 -0.1298 0.00000 27 0.2444 0.00000 28 0.5864 0.00000 29 0.7053 0.00000 30 0.7694 0.00000 31 0.9282 0.00000 32 1.2547 0.00000 33 1.4240 0.00000 34 1.5909 0.00000 35 1.6840 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.281E+02 0.179E+03 0.654E+02 0.295E+02 -.197E+03 -.745E+02 -.115E+01 0.174E+02 0.900E+01 -.235E-03 -.113E-02 0.177E-03 -.733E+02 -.478E+02 0.131E+03 0.746E+02 0.453E+02 -.146E+03 -.184E+01 0.316E+01 0.146E+02 0.157E-03 0.807E-03 0.473E-03 0.171E+02 0.432E+02 -.119E+03 -.401E+01 -.425E+02 0.126E+03 -.132E+02 -.299E-01 -.656E+01 0.140E-03 -.542E-03 0.105E-03 0.964E+02 -.148E+03 0.501E+01 -.128E+03 0.143E+03 -.153E+02 0.288E+02 0.302E+01 0.110E+02 -.735E-03 0.885E-03 -.551E-04 0.120E+03 0.133E+03 0.611E+01 -.122E+03 -.134E+03 -.605E+01 0.241E+01 0.114E+01 -.323E+00 0.393E-04 -.249E-03 0.187E-03 -.160E+03 0.672E+02 0.132E+02 0.163E+03 -.684E+02 -.123E+02 -.352E+01 0.118E+01 -.777E+00 0.495E-03 -.220E-02 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(eV) --------------------------------------------------- free energy TOTEN = -90.1363010043 eV energy without entropy= -90.1516437400 energy(sigma->0) = -90.14141525 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.977 0.005 4.218 2 1.231 2.971 0.004 4.206 3 1.234 2.986 0.004 4.225 4 1.232 2.993 0.010 4.235 5 0.672 0.972 0.323 1.967 6 0.671 0.956 0.308 1.935 7 0.670 0.948 0.297 1.915 8 0.681 0.965 0.196 1.843 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.154 0.001 0.000 0.155 15 0.145 0.001 0.000 0.145 16 0.154 0.001 0.000 0.155 17 0.151 0.001 0.000 0.152 18 0.167 0.007 0.001 0.175 -------------------------------------------------- tot 9.16 15.78 1.15 26.09 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 160.606 User time (sec): 159.710 System time (sec): 0.896 Elapsed time (sec): 160.859 Maximum memory used (kb): 883656. Average memory used (kb): N/A Minor page faults: 161465 Major page faults: 0 Voluntary context switches: 4363