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 03:59:57 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 0.472 0.217 0.494- 6 1.64 5 1.64 2 0.567 0.453 0.400- 8 1.65 6 1.65 3 0.324 0.350 0.678- 5 1.65 7 1.65 4 0.374 0.579 0.542- 8 1.64 7 1.65 5 0.334 0.216 0.583- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.605 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.299 0.512 0.673- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.509 0.598 0.452- 16 1.49 17 1.49 4 1.64 2 1.65 9 0.336 0.097 0.672- 5 1.48 10 0.218 0.213 0.489- 5 1.49 11 0.660 0.229 0.325- 6 1.48 12 0.704 0.303 0.556- 6 1.49 13 0.154 0.541 0.658- 7 1.49 14 0.355 0.569 0.799- 7 1.49 15 0.320 0.901 0.423- 18 0.76 16 0.473 0.678 0.332- 8 1.49 17 0.614 0.665 0.534- 8 1.49 18 0.291 0.855 0.476- 15 0.76 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) 0.471957560 0.217202320 0.493998160 0.566871290 0.452624060 0.400310180 0.323821140 0.349586020 0.678036820 0.374181720 0.578979010 0.542024810 0.333819150 0.215589620 0.583067850 0.605377720 0.298688450 0.444612900 0.298946370 0.512345500 0.672949160 0.509351870 0.597839920 0.451929770 0.336078310 0.096712340 0.671978400 0.218473370 0.213047170 0.488959340 0.659511590 0.229171490 0.325226020 0.704257000 0.302744530 0.556277170 0.153732220 0.540531870 0.658084110 0.355062300 0.568971130 0.798507200 0.320043300 0.901002650 0.423049360 0.473335610 0.677746060 0.331693640 0.614413340 0.664913550 0.534156260 0.290852270 0.854822240 0.476196590 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) 0.47195756 0.21720232 0.49399816 0.56687129 0.45262406 0.40031018 0.32382114 0.34958602 0.67803682 0.37418172 0.57897901 0.54202481 0.33381915 0.21558962 0.58306785 0.60537772 0.29868845 0.44461290 0.29894637 0.51234550 0.67294916 0.50935187 0.59783992 0.45192977 0.33607831 0.09671234 0.67197840 0.21847337 0.21304717 0.48895934 0.65951159 0.22917149 0.32522602 0.70425700 0.30274453 0.55627717 0.15373222 0.54053187 0.65808411 0.35506230 0.56897113 0.79850720 0.32004330 0.90100265 0.42304936 0.47333561 0.67774606 0.33169364 0.61441334 0.66491355 0.53415626 0.29085227 0.85482224 0.47619659 position of ions in cartesian coordinates (Angst): 4.71957560 2.17202320 4.93998160 5.66871290 4.52624060 4.00310180 3.23821140 3.49586020 6.78036820 3.74181720 5.78979010 5.42024810 3.33819150 2.15589620 5.83067850 6.05377720 2.98688450 4.44612900 2.98946370 5.12345500 6.72949160 5.09351870 5.97839920 4.51929770 3.36078310 0.96712340 6.71978400 2.18473370 2.13047170 4.88959340 6.59511590 2.29171490 3.25226020 7.04257000 3.02744530 5.56277170 1.53732220 5.40531870 6.58084110 3.55062300 5.68971130 7.98507200 3.20043300 9.01002650 4.23049360 4.73335610 6.77746060 3.31693640 6.14413340 6.64913550 5.34156260 2.90852270 8.54822240 4.76196590 -------------------------------------------------------------------------------------------------------- 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 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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 1337 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 : 624 total energy-change (2. order) : 0.3740488E+03 (-0.1427889E+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 = 1069.36446017 -Hartree energ DENC = -2861.20585966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04323677 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01898891 eigenvalues EBANDS = -266.89682890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.04881528 eV energy without entropy = 374.02982637 energy(sigma->0) = 374.04248564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707624E+03 (-0.3579646E+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 = 1069.36446017 -Hartree energ DENC = -2861.20585966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04323677 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145668 eigenvalues EBANDS = -637.64172428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.28638767 eV energy without entropy = 3.28493100 energy(sigma->0) = 3.28590211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9977742E+02 (-0.9944628E+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 = 1069.36446017 -Hartree energ DENC = -2861.20585966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04323677 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01433767 eigenvalues EBANDS = -737.43202926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.49103632 eV energy without entropy = -96.50537398 energy(sigma->0) = -96.49581554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4725601E+01 (-0.4714528E+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 = 1069.36446017 -Hartree energ DENC = -2861.20585966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04323677 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01800167 eigenvalues EBANDS = -742.16129423 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21663729 eV energy without entropy = -101.23463895 energy(sigma->0) = -101.22263784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9439230E-01 (-0.9435091E-01) number of electron 49.9999980 magnetization augmentation part 2.6994144 magnetization Broyden mixing: rms(total) = 0.22661E+01 rms(broyden)= 0.22652E+01 rms(prec ) = 0.27692E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -2861.20585966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04323677 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01766310 eigenvalues EBANDS = -742.25534796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.31102958 eV energy without entropy = -101.32869268 energy(sigma->0) = -101.31691728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8649190E+01 (-0.3091915E+01) number of electron 49.9999982 magnetization augmentation part 2.1311315 magnetization Broyden mixing: rms(total) = 0.11886E+01 rms(broyden)= 0.11882E+01 rms(prec ) = 0.13205E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1882 1.1882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -2963.12469046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.87190782 PAW double counting = 3153.85502178 -3092.24474478 entropy T*S EENTRO = 0.01736898 eigenvalues EBANDS = -637.03631452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66183983 eV energy without entropy = -92.67920881 energy(sigma->0) = -92.66762949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8589702E+00 (-0.1722721E+00) number of electron 49.9999982 magnetization augmentation part 2.0448653 magnetization Broyden mixing: rms(total) = 0.47905E+00 rms(broyden)= 0.47898E+00 rms(prec ) = 0.58269E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2752 1.1157 1.4346 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -2989.44451079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.04483428 PAW double counting = 4866.03811135 -4804.55198997 entropy T*S EENTRO = 0.01524411 eigenvalues EBANDS = -611.90416995 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80286960 eV energy without entropy = -91.81811371 energy(sigma->0) = -91.80795097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3739878E+00 (-0.5409270E-01) number of electron 49.9999983 magnetization augmentation part 2.0639618 magnetization Broyden mixing: rms(total) = 0.16320E+00 rms(broyden)= 0.16319E+00 rms(prec ) = 0.22224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.1959 1.1109 1.1109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3004.96977476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.33993266 PAW double counting = 5631.30106056 -5569.82561156 entropy T*S EENTRO = 0.01392611 eigenvalues EBANDS = -597.28802615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42888177 eV energy without entropy = -91.44280788 energy(sigma->0) = -91.43352381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8201127E-01 (-0.1316905E-01) number of electron 49.9999983 magnetization augmentation part 2.0661004 magnetization Broyden mixing: rms(total) = 0.42202E-01 rms(broyden)= 0.42181E-01 rms(prec ) = 0.85195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5707 2.4271 1.0965 1.0965 1.6629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3020.74856310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34554384 PAW double counting = 5934.12751864 -5872.70526219 entropy T*S EENTRO = 0.01385867 eigenvalues EBANDS = -582.37957772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34687050 eV energy without entropy = -91.36072917 energy(sigma->0) = -91.35149006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8357633E-02 (-0.4324516E-02) number of electron 49.9999983 magnetization augmentation part 2.0556385 magnetization Broyden mixing: rms(total) = 0.29767E-01 rms(broyden)= 0.29755E-01 rms(prec ) = 0.53020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6439 2.4793 2.4793 0.9473 1.1568 1.1568 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3030.42678019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72536011 PAW double counting = 5947.00052395 -5885.59313451 entropy T*S EENTRO = 0.01419598 eigenvalues EBANDS = -573.05828957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33851287 eV energy without entropy = -91.35270885 energy(sigma->0) = -91.34324486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4282613E-02 (-0.1166955E-02) number of electron 49.9999983 magnetization augmentation part 2.0623644 magnetization Broyden mixing: rms(total) = 0.13453E-01 rms(broyden)= 0.13445E-01 rms(prec ) = 0.29355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6508 2.7817 1.9216 1.9216 0.9536 1.1632 1.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3031.86365768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64469730 PAW double counting = 5868.84905710 -5807.39653204 entropy T*S EENTRO = 0.01417520 eigenvalues EBANDS = -571.59014672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34279548 eV energy without entropy = -91.35697068 energy(sigma->0) = -91.34752055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3146538E-02 (-0.2734495E-03) number of electron 49.9999983 magnetization augmentation part 2.0626215 magnetization Broyden mixing: rms(total) = 0.10106E-01 rms(broyden)= 0.10105E-01 rms(prec ) = 0.18682E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7711 3.5799 2.5419 2.0116 0.9887 0.9887 1.1435 1.1435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3034.82479964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74293376 PAW double counting = 5885.71046613 -5824.25488251 entropy T*S EENTRO = 0.01412123 eigenvalues EBANDS = -568.73339235 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34594202 eV energy without entropy = -91.36006325 energy(sigma->0) = -91.35064910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3551548E-02 (-0.1113192E-03) number of electron 49.9999983 magnetization augmentation part 2.0611859 magnetization Broyden mixing: rms(total) = 0.47543E-02 rms(broyden)= 0.47527E-02 rms(prec ) = 0.92934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8160 4.0800 2.4744 2.2062 0.9419 1.3157 1.1493 1.1802 1.1802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3036.34477851 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75104115 PAW double counting = 5881.79954427 -5820.34242101 entropy T*S EENTRO = 0.01416016 eigenvalues EBANDS = -567.22665099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34949357 eV energy without entropy = -91.36365373 energy(sigma->0) = -91.35421362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3479078E-02 (-0.8255819E-04) number of electron 49.9999983 magnetization augmentation part 2.0602882 magnetization Broyden mixing: rms(total) = 0.35844E-02 rms(broyden)= 0.35816E-02 rms(prec ) = 0.58910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8802 5.3229 2.6451 2.2951 1.4359 0.9143 1.0721 1.0721 1.0824 1.0824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3037.03780868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76095768 PAW double counting = 5889.79394577 -5828.33942482 entropy T*S EENTRO = 0.01423787 eigenvalues EBANDS = -566.54449183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35297265 eV energy without entropy = -91.36721052 energy(sigma->0) = -91.35771860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1183511E-02 (-0.1581293E-04) number of electron 49.9999983 magnetization augmentation part 2.0598752 magnetization Broyden mixing: rms(total) = 0.34056E-02 rms(broyden)= 0.34051E-02 rms(prec ) = 0.49078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9416 6.0459 2.7669 2.3341 1.8711 0.9440 0.9440 1.1129 1.1129 1.1422 1.1422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3037.21977430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76464881 PAW double counting = 5891.57639336 -5830.12291078 entropy T*S EENTRO = 0.01421099 eigenvalues EBANDS = -566.36633559 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35415616 eV energy without entropy = -91.36836715 energy(sigma->0) = -91.35889315 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1389923E-02 (-0.2963249E-04) number of electron 49.9999983 magnetization augmentation part 2.0607447 magnetization Broyden mixing: rms(total) = 0.14671E-02 rms(broyden)= 0.14644E-02 rms(prec ) = 0.23143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0241 6.9267 3.2353 2.5462 1.9920 1.2908 1.1593 1.1593 0.9544 0.9544 1.0236 1.0236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3037.11940437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75355906 PAW double counting = 5886.73281180 -5825.27727901 entropy T*S EENTRO = 0.01417884 eigenvalues EBANDS = -566.45902377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35554608 eV energy without entropy = -91.36972493 energy(sigma->0) = -91.36027236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5063129E-03 (-0.6483672E-05) number of electron 49.9999983 magnetization augmentation part 2.0610280 magnetization Broyden mixing: rms(total) = 0.12960E-02 rms(broyden)= 0.12956E-02 rms(prec ) = 0.17073E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0006 7.0841 3.3735 2.5474 2.2297 1.5580 1.0422 1.0422 1.1315 1.1315 0.9084 0.9791 0.9791 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3037.08381319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75075368 PAW double counting = 5886.22012611 -5824.76430336 entropy T*S EENTRO = 0.01419297 eigenvalues EBANDS = -566.49261996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35605239 eV energy without entropy = -91.37024536 energy(sigma->0) = -91.36078338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2277252E-03 (-0.4007642E-05) number of electron 49.9999983 magnetization augmentation part 2.0608979 magnetization Broyden mixing: rms(total) = 0.87592E-03 rms(broyden)= 0.87536E-03 rms(prec ) = 0.11045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0174 7.2413 3.9748 2.6177 2.3987 1.7354 0.9921 0.9921 1.1516 1.1516 1.0716 1.0716 0.9139 0.9139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3037.06030387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74956527 PAW double counting = 5885.95188088 -5824.49613502 entropy T*S EENTRO = 0.01420339 eigenvalues EBANDS = -566.51510213 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35628012 eV energy without entropy = -91.37048350 energy(sigma->0) = -91.36101458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.8259257E-04 (-0.8781126E-06) number of electron 49.9999983 magnetization augmentation part 2.0607490 magnetization Broyden mixing: rms(total) = 0.45894E-03 rms(broyden)= 0.45880E-03 rms(prec ) = 0.60339E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0542 7.6323 4.4360 2.7814 2.4003 1.9007 1.0293 1.0293 0.9525 1.0197 1.0197 1.1188 1.1188 1.1604 1.1604 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3037.07166156 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75050656 PAW double counting = 5886.72382133 -5825.26842025 entropy T*S EENTRO = 0.01420248 eigenvalues EBANDS = -566.50442263 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35636271 eV energy without entropy = -91.37056519 energy(sigma->0) = -91.36109687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.3635665E-04 (-0.6464878E-06) number of electron 49.9999983 magnetization augmentation part 2.0606472 magnetization Broyden mixing: rms(total) = 0.18449E-03 rms(broyden)= 0.18416E-03 rms(prec ) = 0.26256E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0497 7.7964 4.6060 2.6478 2.6478 1.9992 1.7197 1.0290 1.0290 1.1593 1.1593 1.0700 1.0700 0.9174 0.9473 0.9473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3037.07843697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75121272 PAW double counting = 5886.99935444 -5825.54410891 entropy T*S EENTRO = 0.01419746 eigenvalues EBANDS = -566.49822917 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35639907 eV energy without entropy = -91.37059653 energy(sigma->0) = -91.36113156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1862095E-04 (-0.3765225E-06) number of electron 49.9999983 magnetization augmentation part 2.0606792 magnetization Broyden mixing: rms(total) = 0.20831E-03 rms(broyden)= 0.20819E-03 rms(prec ) = 0.26308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0388 7.9422 4.8828 2.8228 2.8228 2.1839 1.8008 1.0284 1.0284 1.1416 1.1416 1.0116 1.0116 0.9065 0.9065 0.9944 0.9944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3037.07108760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75083744 PAW double counting = 5886.85473707 -5825.39941745 entropy T*S EENTRO = 0.01419513 eigenvalues EBANDS = -566.50529364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35641769 eV energy without entropy = -91.37061281 energy(sigma->0) = -91.36114940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3655241E-05 (-0.7423178E-07) number of electron 49.9999983 magnetization augmentation part 2.0606792 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1069.36446017 -Hartree energ DENC = -3037.07075927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75082209 PAW double counting = 5886.84162014 -5825.38628695 entropy T*S EENTRO = 0.01419608 eigenvalues EBANDS = -566.50562479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35642134 eV energy without entropy = -91.37061742 energy(sigma->0) = -91.36115337 -------------------------------------------------------------------------------------------------------- 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 -79.6903 2 -79.6726 3 -79.7433 4 -79.7674 5 -93.1454 6 -93.1281 7 -93.2158 8 -93.1173 9 -39.6954 10 -39.6527 11 -39.6824 12 -39.6381 13 -39.7395 14 -39.7501 15 -40.3486 16 -39.6339 17 -39.6114 18 -40.3542 E-fermi : -5.7184 XC(G=0): -2.6017 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3214 2.00000 2 -23.8038 2.00000 3 -23.7833 2.00000 4 -23.2420 2.00000 5 -14.2911 2.00000 6 -13.1130 2.00000 7 -12.9943 2.00000 8 -11.0605 2.00000 9 -10.2784 2.00000 10 -9.6573 2.00000 11 -9.3983 2.00000 12 -9.1796 2.00000 13 -9.1188 2.00000 14 -9.0101 2.00000 15 -8.8061 2.00000 16 -8.4863 2.00000 17 -8.1178 2.00000 18 -7.6804 2.00000 19 -7.6355 2.00000 20 -7.1697 2.00000 21 -6.9524 2.00000 22 -6.8564 2.00000 23 -6.2229 2.00209 24 -6.1776 2.00549 25 -5.8816 1.98799 26 0.1842 0.00000 27 0.3831 0.00000 28 0.5100 0.00000 29 0.5825 0.00000 30 0.7395 0.00000 31 1.2927 0.00000 32 1.3884 0.00000 33 1.5062 0.00000 34 1.5635 0.00000 35 1.7746 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3219 2.00000 2 -23.8042 2.00000 3 -23.7838 2.00000 4 -23.2425 2.00000 5 -14.2914 2.00000 6 -13.1135 2.00000 7 -12.9945 2.00000 8 -11.0611 2.00000 9 -10.2767 2.00000 10 -9.6596 2.00000 11 -9.3980 2.00000 12 -9.1808 2.00000 13 -9.1194 2.00000 14 -9.0105 2.00000 15 -8.8062 2.00000 16 -8.4868 2.00000 17 -8.1185 2.00000 18 -7.6810 2.00000 19 -7.6365 2.00000 20 -7.1709 2.00000 21 -6.9532 2.00000 22 -6.8574 2.00000 23 -6.2188 2.00230 24 -6.1790 2.00534 25 -5.8887 2.00410 26 0.3100 0.00000 27 0.3304 0.00000 28 0.5785 0.00000 29 0.6762 0.00000 30 0.7114 0.00000 31 0.9576 0.00000 32 1.4035 0.00000 33 1.5182 0.00000 34 1.6787 0.00000 35 1.6929 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.345E+02 0.183E+03 0.580E+02 0.351E+02 -.199E+03 -.658E+02 -.718E+00 0.156E+02 0.788E+01 0.156E-03 0.125E-03 0.122E-03 -.124E+03 -.439E+02 0.167E+03 0.128E+03 0.454E+02 -.186E+03 -.358E+01 -.156E+01 0.190E+02 0.191E-03 0.268E-03 -.476E-03 0.793E+02 0.575E+02 -.191E+03 -.763E+02 -.631E+02 0.211E+03 -.299E+01 0.569E+01 -.195E+02 -.131E-03 0.333E-04 0.553E-03 0.906E+02 -.155E+03 0.144E+02 -.103E+03 0.164E+03 -.219E+02 0.124E+02 -.922E+01 0.785E+01 -.200E-04 0.260E-03 0.539E-04 0.113E+03 0.141E+03 -.188E+02 -.115E+03 -.143E+03 0.186E+02 0.268E+01 0.220E+01 0.133E+00 -.807E-03 0.229E-03 0.774E-03 -.168E+03 0.790E+02 0.400E+02 0.171E+03 -.802E+02 -.399E+02 -.320E+01 0.136E+01 -.165E+00 0.651E-03 0.881E-03 -.418E-03 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5.83068 0.054087 -0.037450 -0.074651 6.05378 2.98688 4.44613 0.006721 0.086169 -0.049574 2.98946 5.12346 6.72949 0.086112 0.004004 -0.156404 5.09352 5.97840 4.51930 0.248881 0.085003 -0.166342 3.36078 0.96712 6.71978 0.005790 0.024107 0.011664 2.18473 2.13047 4.88959 -0.016364 -0.021366 -0.003066 6.59512 2.29171 3.25226 0.000126 0.008252 -0.005093 7.04257 3.02745 5.56277 -0.009313 0.012046 -0.013711 1.53732 5.40532 6.58084 -0.000605 0.004399 0.012087 3.55062 5.68971 7.98507 -0.000952 0.010695 -0.019110 3.20043 9.01003 4.23049 -0.145265 -0.198248 0.246001 4.73336 6.77746 3.31694 0.031887 -0.065029 0.054551 6.14413 6.64914 5.34156 -0.029847 -0.010826 -0.014659 2.90852 8.54822 4.76197 0.129444 0.233775 -0.254176 ----------------------------------------------------------------------------------- total drift: -0.015131 -0.012170 0.016937 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3564213443 eV energy without entropy= -91.3706174223 energy(sigma->0) = -91.36115337 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.978 0.005 4.217 2 1.236 2.971 0.005 4.212 3 1.237 2.970 0.005 4.212 4 1.235 2.977 0.005 4.216 5 0.673 0.956 0.305 1.933 6 0.671 0.956 0.306 1.933 7 0.673 0.952 0.301 1.926 8 0.672 0.958 0.309 1.938 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.155 0.001 0.000 0.156 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.154 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.322 User time (sec): 158.434 System time (sec): 0.888 Elapsed time (sec): 159.463 Maximum memory used (kb): 889372. Average memory used (kb): N/A Minor page faults: 171401 Major page faults: 0 Voluntary context switches: 2827