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 08:44:01 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 0.458 0.267 0.488- 6 1.64 5 1.64 2 0.538 0.494 0.369- 6 1.64 8 1.65 3 0.304 0.355 0.694- 5 1.64 7 1.65 4 0.307 0.622 0.632- 18 0.98 7 1.65 5 0.324 0.240 0.579- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.587 0.350 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.253 0.506 0.737- 14 1.48 13 1.49 3 1.65 4 1.65 8 0.565 0.657 0.364- 15 1.48 17 1.49 16 1.49 2 1.65 9 0.342 0.111 0.649- 5 1.49 10 0.205 0.239 0.488- 5 1.49 11 0.644 0.269 0.320- 6 1.48 12 0.683 0.373 0.541- 6 1.49 13 0.104 0.504 0.745- 7 1.49 14 0.317 0.540 0.867- 7 1.48 15 0.434 0.722 0.337- 8 1.48 16 0.660 0.688 0.254- 8 1.49 17 0.623 0.705 0.492- 8 1.49 18 0.263 0.631 0.545- 4 0.98 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) 0.457508430 0.267357980 0.487539700 0.538370860 0.493952710 0.369073730 0.303679420 0.355377540 0.693596340 0.306799250 0.621505600 0.632100980 0.324285880 0.240417370 0.578802530 0.586598730 0.349817190 0.429796990 0.253081030 0.506096720 0.737249640 0.564566830 0.656551020 0.364128230 0.341564910 0.110637660 0.649450930 0.205246100 0.238655980 0.488382570 0.644437640 0.269043040 0.319911880 0.682524240 0.372890290 0.540789820 0.104063320 0.503628780 0.745353990 0.317203070 0.539986570 0.866504830 0.434043750 0.722074590 0.337347620 0.660027620 0.688290500 0.253639100 0.622889660 0.705187620 0.492166910 0.263195410 0.631046880 0.545221810 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) 0.45750843 0.26735798 0.48753970 0.53837086 0.49395271 0.36907373 0.30367942 0.35537754 0.69359634 0.30679925 0.62150560 0.63210098 0.32428588 0.24041737 0.57880253 0.58659873 0.34981719 0.42979699 0.25308103 0.50609672 0.73724964 0.56456683 0.65655102 0.36412823 0.34156491 0.11063766 0.64945093 0.20524610 0.23865598 0.48838257 0.64443764 0.26904304 0.31991188 0.68252424 0.37289029 0.54078982 0.10406332 0.50362878 0.74535399 0.31720307 0.53998657 0.86650483 0.43404375 0.72207459 0.33734762 0.66002762 0.68829050 0.25363910 0.62288966 0.70518762 0.49216691 0.26319541 0.63104688 0.54522181 position of ions in cartesian coordinates (Angst): 4.57508430 2.67357980 4.87539700 5.38370860 4.93952710 3.69073730 3.03679420 3.55377540 6.93596340 3.06799250 6.21505600 6.32100980 3.24285880 2.40417370 5.78802530 5.86598730 3.49817190 4.29796990 2.53081030 5.06096720 7.37249640 5.64566830 6.56551020 3.64128230 3.41564910 1.10637660 6.49450930 2.05246100 2.38655980 4.88382570 6.44437640 2.69043040 3.19911880 6.82524240 3.72890290 5.40789820 1.04063320 5.03628780 7.45353990 3.17203070 5.39986570 8.66504830 4.34043750 7.22074590 3.37347620 6.60027620 6.88290500 2.53639100 6.22889660 7.05187620 4.92166910 2.63195410 6.31046880 5.45221810 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4059 (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) : 0.3634438E+03 (-0.1432477E+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 = 846.17488001 -Hartree energ DENC = -2640.48954645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79980857 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00778831 eigenvalues EBANDS = -274.77399685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.44375157 eV energy without entropy = 363.43596326 energy(sigma->0) = 363.44115547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3628673E+03 (-0.3523108E+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 = 846.17488001 -Hartree energ DENC = -2640.48954645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79980857 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145039 eigenvalues EBANDS = -637.63494829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.57646222 eV energy without entropy = 0.57501183 energy(sigma->0) = 0.57597876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9671851E+02 (-0.9642034E+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 = 846.17488001 -Hartree energ DENC = -2640.48954645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79980857 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02143974 eigenvalues EBANDS = -734.37344511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.14204525 eV energy without entropy = -96.16348499 energy(sigma->0) = -96.14919183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4192889E+01 (-0.4183440E+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 = 846.17488001 -Hartree energ DENC = -2640.48954645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79980857 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02573185 eigenvalues EBANDS = -738.57062587 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33493389 eV energy without entropy = -100.36066575 energy(sigma->0) = -100.34351118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8159729E-01 (-0.8157179E-01) number of electron 49.9999970 magnetization augmentation part 2.6755132 magnetization Broyden mixing: rms(total) = 0.22294E+01 rms(broyden)= 0.22283E+01 rms(prec ) = 0.27419E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2640.48954645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79980857 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02541246 eigenvalues EBANDS = -738.65190376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.41653119 eV energy without entropy = -100.44194364 energy(sigma->0) = -100.42500201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8684209E+01 (-0.3136278E+01) number of electron 49.9999973 magnetization augmentation part 2.1116943 magnetization Broyden mixing: rms(total) = 0.11738E+01 rms(broyden)= 0.11734E+01 rms(prec ) = 0.13085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1661 1.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2744.23312748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58383090 PAW double counting = 3113.09607734 -3051.52104994 entropy T*S EENTRO = 0.02533938 eigenvalues EBANDS = -631.49342317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73232175 eV energy without entropy = -91.75766113 energy(sigma->0) = -91.74076821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8465424E+00 (-0.1792651E+00) number of electron 49.9999974 magnetization augmentation part 2.0257648 magnetization Broyden mixing: rms(total) = 0.48522E+00 rms(broyden)= 0.48516E+00 rms(prec ) = 0.59335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 1.1301 1.3907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2770.64917065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68505428 PAW double counting = 4746.87680625 -4685.41488071 entropy T*S EENTRO = 0.02449253 eigenvalues EBANDS = -606.21811222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88577932 eV energy without entropy = -90.91027185 energy(sigma->0) = -90.89394350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3944979E+00 (-0.5620332E-01) number of electron 49.9999974 magnetization augmentation part 2.0474733 magnetization Broyden mixing: rms(total) = 0.16970E+00 rms(broyden)= 0.16968E+00 rms(prec ) = 0.23242E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 2.1981 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2786.06049564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94789776 PAW double counting = 5469.31055311 -5407.85441883 entropy T*S EENTRO = 0.02351683 eigenvalues EBANDS = -591.66836587 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49128144 eV energy without entropy = -90.51479826 energy(sigma->0) = -90.49912038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9181668E-01 (-0.1353539E-01) number of electron 49.9999974 magnetization augmentation part 2.0512144 magnetization Broyden mixing: rms(total) = 0.43921E-01 rms(broyden)= 0.43899E-01 rms(prec ) = 0.88709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5209 2.3771 1.1071 1.1071 1.4924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2802.22475656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98411343 PAW double counting = 5778.61892543 -5717.21687102 entropy T*S EENTRO = 0.02330978 eigenvalues EBANDS = -576.39421702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39946475 eV energy without entropy = -90.42277453 energy(sigma->0) = -90.40723468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6404319E-02 (-0.4952737E-02) number of electron 49.9999974 magnetization augmentation part 2.0403641 magnetization Broyden mixing: rms(total) = 0.33889E-01 rms(broyden)= 0.33873E-01 rms(prec ) = 0.58031E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5022 2.1907 2.1907 0.9043 1.1128 1.1128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2810.98603568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35592149 PAW double counting = 5814.97219858 -5753.58428104 entropy T*S EENTRO = 0.02293334 eigenvalues EBANDS = -567.98382834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39306043 eV energy without entropy = -90.41599377 energy(sigma->0) = -90.40070488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3940231E-02 (-0.7478526E-03) number of electron 49.9999974 magnetization augmentation part 2.0433717 magnetization Broyden mixing: rms(total) = 0.12781E-01 rms(broyden)= 0.12778E-01 rms(prec ) = 0.34175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5350 2.6576 2.0837 1.0591 1.0591 1.1751 1.1751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2811.74813740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29492622 PAW double counting = 5762.06665861 -5700.64507683 entropy T*S EENTRO = 0.02278373 eigenvalues EBANDS = -567.19818621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39700066 eV energy without entropy = -90.41978440 energy(sigma->0) = -90.40459524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3679189E-02 (-0.6939890E-03) number of electron 49.9999974 magnetization augmentation part 2.0465402 magnetization Broyden mixing: rms(total) = 0.13254E-01 rms(broyden)= 0.13247E-01 rms(prec ) = 0.24444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 2.7265 2.7265 1.1750 1.1750 0.9827 1.0564 1.0564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2814.53780206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37811733 PAW double counting = 5761.95108244 -5700.51718102 entropy T*S EENTRO = 0.02256168 eigenvalues EBANDS = -564.50748944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40067985 eV energy without entropy = -90.42324154 energy(sigma->0) = -90.40820041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.3776468E-02 (-0.1882721E-03) number of electron 49.9999974 magnetization augmentation part 2.0453674 magnetization Broyden mixing: rms(total) = 0.90744E-02 rms(broyden)= 0.90724E-02 rms(prec ) = 0.15531E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6571 3.4961 2.4725 2.0960 0.9300 1.0765 1.0765 1.0546 1.0546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2815.67801242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36828448 PAW double counting = 5741.14257786 -5679.70286127 entropy T*S EENTRO = 0.02247101 eigenvalues EBANDS = -563.36694719 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40445632 eV energy without entropy = -90.42692733 energy(sigma->0) = -90.41194666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3131752E-02 (-0.1306767E-03) number of electron 49.9999974 magnetization augmentation part 2.0438412 magnetization Broyden mixing: rms(total) = 0.65516E-02 rms(broyden)= 0.65496E-02 rms(prec ) = 0.98775E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7112 4.2690 2.4670 2.4670 0.9750 0.9750 1.1620 1.1620 1.0490 0.8747 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2817.09970715 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41457511 PAW double counting = 5758.08482311 -5696.64667139 entropy T*S EENTRO = 0.02232779 eigenvalues EBANDS = -561.99296676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40758807 eV energy without entropy = -90.42991587 energy(sigma->0) = -90.41503067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2277033E-02 (-0.4401306E-04) number of electron 49.9999974 magnetization augmentation part 2.0435382 magnetization Broyden mixing: rms(total) = 0.35231E-02 rms(broyden)= 0.35220E-02 rms(prec ) = 0.56433E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8397 5.5093 2.6500 2.4236 1.6131 1.0396 1.0396 1.1005 1.1005 0.9606 0.9606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2817.53004101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42154935 PAW double counting = 5757.69061166 -5696.25408489 entropy T*S EENTRO = 0.02229753 eigenvalues EBANDS = -561.57022896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40986510 eV energy without entropy = -90.43216264 energy(sigma->0) = -90.41729762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1410645E-02 (-0.4974653E-04) number of electron 49.9999974 magnetization augmentation part 2.0450800 magnetization Broyden mixing: rms(total) = 0.31833E-02 rms(broyden)= 0.31807E-02 rms(prec ) = 0.44409E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8580 5.7909 2.8544 2.5523 1.0511 1.0511 1.4687 1.4687 1.1509 1.1509 0.9493 0.9493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2817.40142626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40363321 PAW double counting = 5751.90947544 -5690.46969840 entropy T*S EENTRO = 0.02229986 eigenvalues EBANDS = -561.68559080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41127575 eV energy without entropy = -90.43357560 energy(sigma->0) = -90.41870903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.7689283E-03 (-0.2030131E-04) number of electron 49.9999974 magnetization augmentation part 2.0443976 magnetization Broyden mixing: rms(total) = 0.12278E-02 rms(broyden)= 0.12259E-02 rms(prec ) = 0.17943E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8913 6.3484 2.9792 2.3074 2.3074 1.0497 1.0497 1.4302 1.1502 1.1502 1.1415 0.9171 0.8650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2817.50431849 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40662950 PAW double counting = 5755.44602077 -5694.00817487 entropy T*S EENTRO = 0.02228992 eigenvalues EBANDS = -561.58452272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41204468 eV energy without entropy = -90.43433460 energy(sigma->0) = -90.41947465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3238752E-03 (-0.6662423E-05) number of electron 49.9999974 magnetization augmentation part 2.0443875 magnetization Broyden mixing: rms(total) = 0.11041E-02 rms(broyden)= 0.11038E-02 rms(prec ) = 0.14542E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9346 6.9862 3.6449 2.5432 2.2470 1.0497 1.0497 1.4415 1.1257 1.1257 1.0493 1.0493 0.9188 0.9188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2817.43912231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40230541 PAW double counting = 5754.96641644 -5693.52805258 entropy T*S EENTRO = 0.02226111 eigenvalues EBANDS = -561.64620783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41236855 eV energy without entropy = -90.43462966 energy(sigma->0) = -90.41978892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.8652962E-04 (-0.1126521E-05) number of electron 49.9999974 magnetization augmentation part 2.0444801 magnetization Broyden mixing: rms(total) = 0.50849E-03 rms(broyden)= 0.50836E-03 rms(prec ) = 0.70629E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9526 7.2351 3.9752 2.5543 2.2449 1.5343 1.3224 1.3224 1.0690 1.0690 1.1154 1.1154 1.0024 0.8879 0.8879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2817.43290649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40203437 PAW double counting = 5755.20054232 -5693.76197930 entropy T*S EENTRO = 0.02226446 eigenvalues EBANDS = -561.65244165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41245508 eV energy without entropy = -90.43471954 energy(sigma->0) = -90.41987657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.7193532E-04 (-0.1262321E-05) number of electron 49.9999974 magnetization augmentation part 2.0445619 magnetization Broyden mixing: rms(total) = 0.22806E-03 rms(broyden)= 0.22754E-03 rms(prec ) = 0.33902E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9951 7.6250 4.4586 2.6065 2.6065 1.8584 1.0629 1.0629 1.4616 1.1009 1.1009 1.1225 1.1225 0.9470 0.8953 0.8953 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2817.42041702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40157018 PAW double counting = 5754.96352860 -5693.52481905 entropy T*S EENTRO = 0.02227796 eigenvalues EBANDS = -561.66469889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41252702 eV energy without entropy = -90.43480497 energy(sigma->0) = -90.41995300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.3870056E-04 (-0.6343245E-06) number of electron 49.9999974 magnetization augmentation part 2.0445639 magnetization Broyden mixing: rms(total) = 0.31513E-03 rms(broyden)= 0.31506E-03 rms(prec ) = 0.39894E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9899 7.7852 4.7685 2.8780 2.4943 2.0169 1.6889 1.0755 1.0755 1.0357 1.0357 1.1336 1.1336 0.9531 0.9531 0.9054 0.9054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2817.41650825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40163185 PAW double counting = 5754.94174453 -5693.50305784 entropy T*S EENTRO = 0.02227521 eigenvalues EBANDS = -561.66868242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41256572 eV energy without entropy = -90.43484093 energy(sigma->0) = -90.41999079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.6510571E-05 (-0.1492769E-06) number of electron 49.9999974 magnetization augmentation part 2.0445639 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 846.17488001 -Hartree energ DENC = -2817.41592917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40158956 PAW double counting = 5754.97491005 -5693.53624137 entropy T*S EENTRO = 0.02226790 eigenvalues EBANDS = -561.66920041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41257223 eV energy without entropy = -90.43484013 energy(sigma->0) = -90.41999486 -------------------------------------------------------------------------------------------------------- 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 -79.6744 2 -79.6280 3 -79.5928 4 -79.6779 5 -93.0859 6 -93.0632 7 -92.9692 8 -92.7018 9 -39.5966 10 -39.6273 11 -39.6248 12 -39.6444 13 -39.5822 14 -39.6091 15 -39.7746 16 -39.6027 17 -39.6383 18 -43.9470 E-fermi : -5.7627 XC(G=0): -2.6711 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1969 2.00000 2 -23.9851 2.00000 3 -23.6223 2.00000 4 -23.3009 2.00000 5 -14.1146 2.00000 6 -13.3717 2.00000 7 -12.5726 2.00000 8 -11.6019 2.00000 9 -10.4674 2.00000 10 -9.7938 2.00000 11 -9.4502 2.00000 12 -9.1394 2.00000 13 -8.9753 2.00000 14 -8.7307 2.00000 15 -8.3153 2.00000 16 -8.0764 2.00000 17 -7.8795 2.00000 18 -7.6579 2.00000 19 -7.2261 2.00000 20 -6.8025 2.00000 21 -6.6905 2.00000 22 -6.4500 2.00001 23 -6.4020 2.00006 24 -6.0855 2.04485 25 -5.9119 1.94989 26 -0.1344 0.00000 27 0.1769 0.00000 28 0.6035 0.00000 29 0.6527 0.00000 30 0.6900 0.00000 31 1.1068 0.00000 32 1.4887 0.00000 33 1.5636 0.00000 34 1.6492 0.00000 35 1.6876 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1973 2.00000 2 -23.9857 2.00000 3 -23.6228 2.00000 4 -23.3014 2.00000 5 -14.1148 2.00000 6 -13.3720 2.00000 7 -12.5730 2.00000 8 -11.6026 2.00000 9 -10.4663 2.00000 10 -9.7947 2.00000 11 -9.4523 2.00000 12 -9.1387 2.00000 13 -8.9753 2.00000 14 -8.7316 2.00000 15 -8.3160 2.00000 16 -8.0766 2.00000 17 -7.8803 2.00000 18 -7.6581 2.00000 19 -7.2273 2.00000 20 -6.8038 2.00000 21 -6.6915 2.00000 22 -6.4521 2.00001 23 -6.4037 2.00006 24 -6.0791 2.04782 25 -5.9190 1.97013 26 -0.0106 0.00000 27 0.2606 0.00000 28 0.5274 0.00000 29 0.6248 0.00000 30 0.7537 0.00000 31 0.9469 0.00000 32 1.2066 0.00000 33 1.4806 0.00000 34 1.6730 0.00000 35 1.7919 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 ----------------------------------------------------------------------------------------------- -.327E+02 0.152E+03 0.562E+02 0.335E+02 -.163E+03 -.630E+02 -.900E+00 0.112E+02 0.674E+01 -.133E-04 -.408E-03 0.251E-03 -.198E+02 -.430E+02 0.126E+03 0.505E+01 0.394E+02 -.138E+03 0.147E+02 0.356E+01 0.112E+02 0.771E-03 0.340E-03 0.392E-03 0.457E+02 0.788E+02 -.148E+03 -.398E+02 -.851E+02 0.162E+03 -.591E+01 0.637E+01 -.145E+02 -.283E-03 -.492E-03 0.947E-04 0.130E+01 -.180E+03 -.201E+02 0.274E+02 0.200E+03 0.354E+02 -.288E+02 -.190E+02 -.156E+02 0.217E-03 0.104E-02 -.156E-04 0.940E+02 0.145E+03 0.542E+01 -.964E+02 -.148E+03 -.544E+01 0.239E+01 0.261E+01 0.525E-01 -.575E-03 -.705E-04 0.716E-03 -.156E+03 0.673E+02 0.285E+02 0.160E+03 -.681E+02 -.284E+02 -.391E+01 0.700E+00 -.341E-01 0.114E-02 -.121E-02 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4125722289 eV energy without entropy= -90.4348401259 energy(sigma->0) = -90.41999486 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.984 0.004 4.221 2 1.234 2.977 0.005 4.216 3 1.235 2.976 0.005 4.216 4 1.245 2.943 0.010 4.198 5 0.669 0.956 0.312 1.937 6 0.670 0.963 0.313 1.946 7 0.675 0.960 0.300 1.935 8 0.688 0.981 0.204 1.873 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.194 User time (sec): 159.330 System time (sec): 0.864 Elapsed time (sec): 160.378 Maximum memory used (kb): 894748. Average memory used (kb): N/A Minor page faults: 163986 Major page faults: 0 Voluntary context switches: 4530