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 01:08:33 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 0.471 0.226 0.490- 5 1.63 6 1.66 2 0.532 0.482 0.421- 6 1.63 8 1.71 3 0.326 0.356 0.674- 7 1.62 5 1.66 4 0.339 0.595 0.542- 18 0.99 7 1.69 8 2.07 5 0.332 0.223 0.575- 9 1.48 10 1.48 1 1.63 3 1.66 6 0.591 0.333 0.447- 11 1.49 12 1.50 2 1.63 1 1.66 7 0.288 0.514 0.681- 14 1.48 13 1.48 3 1.62 4 1.69 8 0.503 0.650 0.428- 16 1.48 17 1.49 15 1.58 2 1.71 4 2.07 9 0.327 0.102 0.660- 5 1.48 10 0.215 0.230 0.484- 5 1.48 11 0.649 0.279 0.321- 6 1.49 12 0.691 0.330 0.559- 6 1.50 13 0.141 0.539 0.676- 7 1.48 14 0.358 0.575 0.796- 7 1.48 15 0.407 0.775 0.436- 8 1.58 16 0.529 0.675 0.285- 8 1.48 17 0.601 0.697 0.529- 8 1.49 18 0.312 0.690 0.530- 4 0.99 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) 0.470710520 0.226310580 0.490356480 0.531504150 0.481756750 0.420890460 0.325868690 0.356482310 0.673581290 0.339125400 0.595052500 0.541578010 0.331591570 0.223375510 0.574923630 0.590810250 0.332558760 0.447306710 0.287562610 0.513874880 0.680842560 0.502931510 0.649746680 0.428083520 0.327007170 0.101836510 0.659579080 0.214841150 0.229964030 0.483702840 0.649335340 0.279371640 0.321185850 0.690675730 0.330223120 0.558782610 0.141417920 0.539306460 0.675587710 0.358240680 0.575126330 0.795952550 0.406750050 0.775336180 0.435512030 0.528555820 0.674987540 0.284504670 0.601357210 0.697317320 0.529058130 0.311800330 0.689890830 0.529629870 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) 0.47071052 0.22631058 0.49035648 0.53150415 0.48175675 0.42089046 0.32586869 0.35648231 0.67358129 0.33912540 0.59505250 0.54157801 0.33159157 0.22337551 0.57492363 0.59081025 0.33255876 0.44730671 0.28756261 0.51387488 0.68084256 0.50293151 0.64974668 0.42808352 0.32700717 0.10183651 0.65957908 0.21484115 0.22996403 0.48370284 0.64933534 0.27937164 0.32118585 0.69067573 0.33022312 0.55878261 0.14141792 0.53930646 0.67558771 0.35824068 0.57512633 0.79595255 0.40675005 0.77533618 0.43551203 0.52855582 0.67498754 0.28450467 0.60135721 0.69731732 0.52905813 0.31180033 0.68989083 0.52962987 position of ions in cartesian coordinates (Angst): 4.70710520 2.26310580 4.90356480 5.31504150 4.81756750 4.20890460 3.25868690 3.56482310 6.73581290 3.39125400 5.95052500 5.41578010 3.31591570 2.23375510 5.74923630 5.90810250 3.32558760 4.47306710 2.87562610 5.13874880 6.80842560 5.02931510 6.49746680 4.28083520 3.27007170 1.01836510 6.59579080 2.14841150 2.29964030 4.83702840 6.49335340 2.79371640 3.21185850 6.90675730 3.30223120 5.58782610 1.41417920 5.39306460 6.75587710 3.58240680 5.75126330 7.95952550 4.06750050 7.75336180 4.35512030 5.28555820 6.74987540 2.84504670 6.01357210 6.97317320 5.29058130 3.11800330 6.89890830 5.29629870 -------------------------------------------------------------------------------------------------------- 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 1348 Maximum index for augmentation-charges 4066 (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) : 0.3735076E+03 (-0.1430756E+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 = 1135.16859475 -Hartree energ DENC = -2927.42214813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61338467 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00277806 eigenvalues EBANDS = -267.57429295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.50757827 eV energy without entropy = 373.51035633 energy(sigma->0) = 373.50850429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 890 total energy-change (2. order) :-0.3703418E+03 (-0.3579994E+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 = 1135.16859475 -Hartree energ DENC = -2927.42214813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61338467 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00585038 eigenvalues EBANDS = -637.92474622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.16575344 eV energy without entropy = 3.15990306 energy(sigma->0) = 3.16380332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.9732948E+02 (-0.9697796E+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 = 1135.16859475 -Hartree energ DENC = -2927.42214813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61338467 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01175587 eigenvalues EBANDS = -735.26013084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.16372569 eV energy without entropy = -94.17548156 energy(sigma->0) = -94.16764431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4650987E+01 (-0.4639290E+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 = 1135.16859475 -Hartree energ DENC = -2927.42214813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61338467 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159761 eigenvalues EBANDS = -739.91095976 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.81471287 eV energy without entropy = -98.82631048 energy(sigma->0) = -98.81857874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1009395E+00 (-0.1008875E+00) number of electron 50.0000098 magnetization augmentation part 2.6595198 magnetization Broyden mixing: rms(total) = 0.21904E+01 rms(broyden)= 0.21894E+01 rms(prec ) = 0.26935E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -2927.42214813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.61338467 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159728 eigenvalues EBANDS = -740.01189898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.91565241 eV energy without entropy = -98.92724969 energy(sigma->0) = -98.91951817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8357560E+01 (-0.2860127E+01) number of electron 50.0000088 magnetization augmentation part 2.1138543 magnetization Broyden mixing: rms(total) = 0.11219E+01 rms(broyden)= 0.11215E+01 rms(prec ) = 0.12635E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1974 1.1974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3026.19275976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.11424104 PAW double counting = 3067.01720916 -3005.35215136 entropy T*S EENTRO = 0.01562714 eigenvalues EBANDS = -637.96400451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55809233 eV energy without entropy = -90.57371947 energy(sigma->0) = -90.56330138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8889259E+00 (-0.1819325E+00) number of electron 50.0000087 magnetization augmentation part 2.0268757 magnetization Broyden mixing: rms(total) = 0.46926E+00 rms(broyden)= 0.46919E+00 rms(prec ) = 0.57874E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2877 1.1343 1.4410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3052.51255381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.22276249 PAW double counting = 4626.08684338 -4564.53409939 entropy T*S EENTRO = 0.01338470 eigenvalues EBANDS = -612.74924980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.66916647 eV energy without entropy = -89.68255116 energy(sigma->0) = -89.67362803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3943208E+00 (-0.6322853E-01) number of electron 50.0000087 magnetization augmentation part 2.0473803 magnetization Broyden mixing: rms(total) = 0.15471E+00 rms(broyden)= 0.15469E+00 rms(prec ) = 0.21898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 2.1454 1.1086 1.1086 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3067.40869927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.45372138 PAW double counting = 5322.84139583 -5261.28463863 entropy T*S EENTRO = 0.01185740 eigenvalues EBANDS = -598.69222833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.27484567 eV energy without entropy = -89.28670307 energy(sigma->0) = -89.27879813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8249759E-01 (-0.1241883E-01) number of electron 50.0000086 magnetization augmentation part 2.0523413 magnetization Broyden mixing: rms(total) = 0.44961E-01 rms(broyden)= 0.44938E-01 rms(prec ) = 0.94005E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4886 2.3677 1.1727 1.1727 1.2411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3082.28716811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36936237 PAW double counting = 5572.47711812 -5510.96341841 entropy T*S EENTRO = 0.01192973 eigenvalues EBANDS = -584.60391774 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19234808 eV energy without entropy = -89.20427781 energy(sigma->0) = -89.19632466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1212128E-01 (-0.5302787E-02) number of electron 50.0000086 magnetization augmentation part 2.0398321 magnetization Broyden mixing: rms(total) = 0.35145E-01 rms(broyden)= 0.35130E-01 rms(prec ) = 0.62645E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5623 2.3156 2.3156 0.9083 1.1360 1.1360 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3091.40390130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75612754 PAW double counting = 5629.41378651 -5567.92046685 entropy T*S EENTRO = 0.01225544 eigenvalues EBANDS = -575.84177409 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18022680 eV energy without entropy = -89.19248224 energy(sigma->0) = -89.18431195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.1474750E-02 (-0.1274413E-02) number of electron 50.0000086 magnetization augmentation part 2.0460148 magnetization Broyden mixing: rms(total) = 0.12359E-01 rms(broyden)= 0.12351E-01 rms(prec ) = 0.34328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 2.6862 2.2779 1.0119 1.0119 1.1371 1.1371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3092.96788587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69231414 PAW double counting = 5564.48088959 -5502.94554200 entropy T*S EENTRO = 0.01218723 eigenvalues EBANDS = -574.25741058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18170155 eV energy without entropy = -89.19388878 energy(sigma->0) = -89.18576396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1560552E-02 (-0.3430169E-03) number of electron 50.0000086 magnetization augmentation part 2.0464753 magnetization Broyden mixing: rms(total) = 0.12818E-01 rms(broyden)= 0.12816E-01 rms(prec ) = 0.25204E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6018 2.7435 2.7435 0.9324 1.2756 1.2756 1.1209 1.1209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3095.64206164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77356968 PAW double counting = 5569.06745592 -5507.52651470 entropy T*S EENTRO = 0.01223460 eigenvalues EBANDS = -571.67169191 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18326210 eV energy without entropy = -89.19549670 energy(sigma->0) = -89.18734030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.5978043E-02 (-0.3515052E-03) number of electron 50.0000086 magnetization augmentation part 2.0444528 magnetization Broyden mixing: rms(total) = 0.78154E-02 rms(broyden)= 0.78112E-02 rms(prec ) = 0.13752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7050 3.8157 2.3414 2.3414 0.9262 1.1234 1.1234 0.9843 0.9843 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3097.56622800 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79099406 PAW double counting = 5563.24420263 -5501.69798848 entropy T*S EENTRO = 0.01235524 eigenvalues EBANDS = -569.77632153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.18924014 eV energy without entropy = -89.20159538 energy(sigma->0) = -89.19335856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2559912E-02 (-0.8752548E-04) number of electron 50.0000086 magnetization augmentation part 2.0439279 magnetization Broyden mixing: rms(total) = 0.57627E-02 rms(broyden)= 0.57619E-02 rms(prec ) = 0.93213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7808 4.6650 2.4531 2.4531 1.2039 1.2039 0.9053 1.0326 1.0553 1.0553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3098.59385641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82093124 PAW double counting = 5570.50147682 -5508.95532639 entropy T*S EENTRO = 0.01233377 eigenvalues EBANDS = -568.78110505 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19180006 eV energy without entropy = -89.20413383 energy(sigma->0) = -89.19591131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3087257E-02 (-0.1243526E-03) number of electron 50.0000086 magnetization augmentation part 2.0442685 magnetization Broyden mixing: rms(total) = 0.40802E-02 rms(broyden)= 0.40765E-02 rms(prec ) = 0.60646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7909 5.4730 2.6376 2.1703 1.4675 1.0437 1.0437 1.1443 1.1443 0.8923 0.8923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3098.81188007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81273038 PAW double counting = 5565.15872575 -5503.61319035 entropy T*S EENTRO = 0.01229627 eigenvalues EBANDS = -568.55731525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19488731 eV energy without entropy = -89.20718358 energy(sigma->0) = -89.19898607 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.9607771E-03 (-0.1479413E-04) number of electron 50.0000086 magnetization augmentation part 2.0446072 magnetization Broyden mixing: rms(total) = 0.26248E-02 rms(broyden)= 0.26245E-02 rms(prec ) = 0.40248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8849 6.0979 2.7933 2.3686 1.9443 1.0757 1.0757 0.9262 1.0783 1.0783 1.1476 1.1476 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3098.73964586 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80378938 PAW double counting = 5564.34346066 -5502.79694431 entropy T*S EENTRO = 0.01230903 eigenvalues EBANDS = -568.62256294 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19584809 eV energy without entropy = -89.20815712 energy(sigma->0) = -89.19995110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.1181325E-02 (-0.2412395E-04) number of electron 50.0000086 magnetization augmentation part 2.0447145 magnetization Broyden mixing: rms(total) = 0.11057E-02 rms(broyden)= 0.11033E-02 rms(prec ) = 0.18445E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9280 6.6417 3.1773 2.3452 2.2416 1.4948 1.0465 1.0465 1.1267 1.1267 0.9917 0.9917 0.9054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3098.78431383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80149501 PAW double counting = 5566.55688622 -5505.01072393 entropy T*S EENTRO = 0.01232333 eigenvalues EBANDS = -568.57644216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19702941 eV energy without entropy = -89.20935274 energy(sigma->0) = -89.20113719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4548402E-03 (-0.3979138E-05) number of electron 50.0000086 magnetization augmentation part 2.0446342 magnetization Broyden mixing: rms(total) = 0.74840E-03 rms(broyden)= 0.74821E-03 rms(prec ) = 0.11061E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9761 7.2050 3.6987 2.6029 2.1868 1.0715 1.0715 1.3651 1.1296 1.1296 1.1780 1.1780 0.9486 0.9244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3098.77087679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80054237 PAW double counting = 5567.20157382 -5505.65582742 entropy T*S EENTRO = 0.01231864 eigenvalues EBANDS = -568.58896082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19748426 eV energy without entropy = -89.20980290 energy(sigma->0) = -89.20159047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1733228E-03 (-0.2267616E-05) number of electron 50.0000086 magnetization augmentation part 2.0446148 magnetization Broyden mixing: rms(total) = 0.37560E-03 rms(broyden)= 0.37509E-03 rms(prec ) = 0.54871E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0199 7.2953 4.1259 2.5524 2.0372 2.0372 1.9178 1.0621 1.0621 1.1329 1.1329 1.0319 1.0319 0.9293 0.9293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3098.77241935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80052852 PAW double counting = 5567.42513032 -5505.87928940 entropy T*S EENTRO = 0.01231311 eigenvalues EBANDS = -568.58766673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19765758 eV energy without entropy = -89.20997069 energy(sigma->0) = -89.20176195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.9909140E-04 (-0.1318469E-05) number of electron 50.0000086 magnetization augmentation part 2.0445805 magnetization Broyden mixing: rms(total) = 0.38076E-03 rms(broyden)= 0.38064E-03 rms(prec ) = 0.49425E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0214 7.6273 4.6015 2.7748 2.5577 2.0368 1.0611 1.0611 1.4544 1.0819 1.0819 1.0921 1.0921 0.8984 0.9501 0.9501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3098.76115958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80037916 PAW double counting = 5567.08497462 -5505.53909662 entropy T*S EENTRO = 0.01231134 eigenvalues EBANDS = -568.59891154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19775667 eV energy without entropy = -89.21006801 energy(sigma->0) = -89.20186045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1161790E-04 (-0.2144295E-06) number of electron 50.0000086 magnetization augmentation part 2.0445637 magnetization Broyden mixing: rms(total) = 0.31331E-03 rms(broyden)= 0.31330E-03 rms(prec ) = 0.40133E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9973 7.6689 4.6907 2.8160 2.5886 1.9651 1.3071 1.3071 1.0761 1.0761 1.4108 1.1326 1.1326 0.9852 0.9852 0.9073 0.9073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3098.76280615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80048990 PAW double counting = 5567.09900788 -5505.55317088 entropy T*S EENTRO = 0.01231284 eigenvalues EBANDS = -568.59734783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19776829 eV energy without entropy = -89.21008112 energy(sigma->0) = -89.20187257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.6954047E-05 (-0.3566454E-06) number of electron 50.0000086 magnetization augmentation part 2.0445637 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1135.16859475 -Hartree energ DENC = -3098.76619365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80055735 PAW double counting = 5567.03267505 -5505.48689742 entropy T*S EENTRO = 0.01231587 eigenvalues EBANDS = -568.59397838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.19777524 eV energy without entropy = -89.21009111 energy(sigma->0) = -89.20188053 -------------------------------------------------------------------------------------------------------- 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 -79.5164 2 -78.9728 3 -80.1299 4 -80.9557 5 -93.2205 6 -92.7910 7 -93.7159 8 -92.7334 9 -39.8453 10 -39.7516 11 -39.3049 12 -39.3292 13 -40.2099 14 -40.2052 15 -38.6967 16 -38.9475 17 -39.2466 18 -44.4772 E-fermi : -5.0601 XC(G=0): -2.5891 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.3659 2.00000 2 -24.3013 2.00000 3 -23.6003 2.00000 4 -22.8437 2.00000 5 -14.5118 2.00000 6 -13.3908 2.00000 7 -13.0872 2.00000 8 -11.8854 2.00000 9 -10.7211 2.00000 10 -10.2950 2.00000 11 -9.7545 2.00000 12 -9.3422 2.00000 13 -9.2086 2.00000 14 -8.7964 2.00000 15 -8.6274 2.00000 16 -8.3273 2.00000 17 -8.1958 2.00000 18 -7.5799 2.00000 19 -7.3417 2.00000 20 -7.0530 2.00000 21 -6.6598 2.00000 22 -6.4414 2.00000 23 -6.1628 2.00000 24 -5.5660 2.00203 25 -5.2241 1.98997 26 -0.0901 -0.00000 27 0.0175 -0.00000 28 0.1323 -0.00000 29 0.6573 0.00000 30 0.8744 0.00000 31 1.1717 0.00000 32 1.3257 0.00000 33 1.4118 0.00000 34 1.5590 0.00000 35 1.7016 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.3665 2.00000 2 -24.3017 2.00000 3 -23.6008 2.00000 4 -22.8442 2.00000 5 -14.5120 2.00000 6 -13.3914 2.00000 7 -13.0874 2.00000 8 -11.8861 2.00000 9 -10.7210 2.00000 10 -10.2949 2.00000 11 -9.7554 2.00000 12 -9.3425 2.00000 13 -9.2106 2.00000 14 -8.7955 2.00000 15 -8.6281 2.00000 16 -8.3277 2.00000 17 -8.1966 2.00000 18 -7.5804 2.00000 19 -7.3425 2.00000 20 -7.0546 2.00000 21 -6.6601 2.00000 22 -6.4436 2.00000 23 -6.1639 2.00000 24 -5.5668 2.00199 25 -5.2251 1.99249 26 -0.0476 -0.00000 27 0.1058 -0.00000 28 0.1984 -0.00000 29 0.6210 0.00000 30 0.7495 0.00000 31 1.0129 0.00000 32 1.1987 0.00000 33 1.3964 0.00000 34 1.5941 0.00000 35 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-476.14830 E(xc) -204.35449 -203.32667 -204.63885 -0.02246 -0.23449 -0.65688 Local -1411.44496 -3623.98548 -922.97424 139.89960 200.18729 1145.46381 n-local 13.39194 15.61452 15.37011 -2.71587 0.57955 2.56095 augment 8.06574 5.74511 8.24558 0.78471 0.20784 0.37371 Kinetic 760.05618 711.75483 768.24188 8.40656 5.17270 12.90981 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.6315906 -4.5746780 -1.5104267 0.7705595 0.0848341 -1.5572778 in kB -2.6140975 -7.3294453 -2.4199714 1.2345729 0.1359193 -2.4950351 external PRESSURE = -4.1211714 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.1977752412 eV energy without entropy= -89.2100911087 energy(sigma->0) = -89.20188053 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.970 0.005 4.214 2 1.233 2.969 0.004 4.206 3 1.236 2.975 0.005 4.217 4 1.250 2.955 0.009 4.214 5 0.674 0.962 0.307 1.943 6 0.668 0.951 0.309 1.928 7 0.679 0.960 0.291 1.930 8 0.661 0.899 0.223 1.783 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.150 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.142 0.006 0.000 0.148 -------------------------------------------------- tot 9.15 15.65 1.15 25.96 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): 158.411 User time (sec): 157.603 System time (sec): 0.808 Elapsed time (sec): 158.639 Maximum memory used (kb): 889576. Average memory used (kb): N/A Minor page faults: 124540 Major page faults: 0 Voluntary context switches: 4172