vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:57:25 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 0.468 0.242 0.472- 5 1.64 6 1.64 2 0.552 0.476 0.368- 6 1.64 8 1.65 3 0.333 0.380 0.659- 7 1.64 5 1.64 4 0.270 0.644 0.622- 18 0.98 7 1.65 5 0.328 0.250 0.558- 10 1.49 9 1.49 1 1.64 3 1.64 6 0.599 0.331 0.431- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.267 0.515 0.724- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.530 0.639 0.373- 15 1.49 16 1.50 17 1.50 2 1.65 9 0.318 0.125 0.639- 5 1.49 10 0.214 0.261 0.464- 5 1.49 11 0.673 0.252 0.329- 6 1.48 12 0.684 0.351 0.552- 6 1.49 13 0.123 0.492 0.745- 7 1.48 14 0.341 0.537 0.852- 7 1.49 15 0.388 0.676 0.344- 8 1.49 16 0.616 0.705 0.270- 8 1.50 17 0.561 0.689 0.511- 8 1.50 18 0.344 0.708 0.617- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467846690 0.241696290 0.471990730 0.552021230 0.475948880 0.368338720 0.333430620 0.379651030 0.658887050 0.269570780 0.644229880 0.621673490 0.328449850 0.249562960 0.558445900 0.599194940 0.331473650 0.431137420 0.267359000 0.515194470 0.724008120 0.529733930 0.639117090 0.372860980 0.318220240 0.124990650 0.639431390 0.214197320 0.260838410 0.463575330 0.672772170 0.252354180 0.329351710 0.684133160 0.351085220 0.552010120 0.122866210 0.491927300 0.745407020 0.341339110 0.537190200 0.851708140 0.388300270 0.675513250 0.344031770 0.616015930 0.704855700 0.269752790 0.561067250 0.688608490 0.511072290 0.343567450 0.708280300 0.617375020 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) 0.46784669 0.24169629 0.47199073 0.55202123 0.47594888 0.36833872 0.33343062 0.37965103 0.65888705 0.26957078 0.64422988 0.62167349 0.32844985 0.24956296 0.55844590 0.59919494 0.33147365 0.43113742 0.26735900 0.51519447 0.72400812 0.52973393 0.63911709 0.37286098 0.31822024 0.12499065 0.63943139 0.21419732 0.26083841 0.46357533 0.67277217 0.25235418 0.32935171 0.68413316 0.35108522 0.55201012 0.12286621 0.49192730 0.74540702 0.34133911 0.53719020 0.85170814 0.38830027 0.67551325 0.34403177 0.61601593 0.70485570 0.26975279 0.56106725 0.68860849 0.51107229 0.34356745 0.70828030 0.61737502 position of ions in cartesian coordinates (Angst): 4.67846690 2.41696290 4.71990730 5.52021230 4.75948880 3.68338720 3.33430620 3.79651030 6.58887050 2.69570780 6.44229880 6.21673490 3.28449850 2.49562960 5.58445900 5.99194940 3.31473650 4.31137420 2.67359000 5.15194470 7.24008120 5.29733930 6.39117090 3.72860980 3.18220240 1.24990650 6.39431390 2.14197320 2.60838410 4.63575330 6.72772170 2.52354180 3.29351710 6.84133160 3.51085220 5.52010120 1.22866210 4.91927300 7.45407020 3.41339110 5.37190200 8.51708140 3.88300270 6.75513250 3.44031770 6.16015930 7.04855700 2.69752790 5.61067250 6.88608490 5.11072290 3.43567450 7.08280300 6.17375020 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 4068 (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) : 0.3661064E+03 (-0.1429478E+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 = 871.90583479 -Hartree energ DENC = -2667.04549560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83642995 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00268310 eigenvalues EBANDS = -271.31246816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.10643587 eV energy without entropy = 366.10911898 energy(sigma->0) = 366.10733024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3630684E+03 (-0.3497293E+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 = 871.90583479 -Hartree energ DENC = -2667.04549560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83642995 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00240712 eigenvalues EBANDS = -634.38594786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.03804639 eV energy without entropy = 3.03563927 energy(sigma->0) = 3.03724402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9869206E+02 (-0.9834624E+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 = 871.90583479 -Hartree energ DENC = -2667.04549560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83642995 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02150633 eigenvalues EBANDS = -733.09710364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65401018 eV energy without entropy = -95.67551651 energy(sigma->0) = -95.66117895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4496337E+01 (-0.4486361E+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 = 871.90583479 -Hartree energ DENC = -2667.04549560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83642995 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02852022 eigenvalues EBANDS = -737.60045494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.15034759 eV energy without entropy = -100.17886781 energy(sigma->0) = -100.15985433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9005282E-01 (-0.8999836E-01) number of electron 50.0000088 magnetization augmentation part 2.6723607 magnetization Broyden mixing: rms(total) = 0.22194E+01 rms(broyden)= 0.22184E+01 rms(prec ) = 0.27295E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2667.04549560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83642995 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02802617 eigenvalues EBANDS = -737.69001372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24040041 eV energy without entropy = -100.26842659 energy(sigma->0) = -100.24974247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8599250E+01 (-0.3101710E+01) number of electron 50.0000075 magnetization augmentation part 2.1091782 magnetization Broyden mixing: rms(total) = 0.11663E+01 rms(broyden)= 0.11659E+01 rms(prec ) = 0.12996E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 1.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2769.79498509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58442350 PAW double counting = 3102.50578685 -3040.91846457 entropy T*S EENTRO = 0.01928692 eigenvalues EBANDS = -631.57818384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.64115024 eV energy without entropy = -91.66043716 energy(sigma->0) = -91.64757921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8150607E+00 (-0.1823576E+00) number of electron 50.0000074 magnetization augmentation part 2.0227485 magnetization Broyden mixing: rms(total) = 0.48290E+00 rms(broyden)= 0.48283E+00 rms(prec ) = 0.58948E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2625 1.1401 1.3848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2795.70239666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.65761552 PAW double counting = 4719.59441685 -4658.11789010 entropy T*S EENTRO = 0.01830206 eigenvalues EBANDS = -606.81712317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82608952 eV energy without entropy = -90.84439158 energy(sigma->0) = -90.83219020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3813603E+00 (-0.5675261E-01) number of electron 50.0000074 magnetization augmentation part 2.0460335 magnetization Broyden mixing: rms(total) = 0.16742E+00 rms(broyden)= 0.16740E+00 rms(prec ) = 0.22813E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 2.2052 1.1003 1.1003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2810.65933909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89570757 PAW double counting = 5431.21009437 -5369.73551143 entropy T*S EENTRO = 0.01786588 eigenvalues EBANDS = -592.71453251 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44472923 eV energy without entropy = -90.46259511 energy(sigma->0) = -90.45068452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8513367E-01 (-0.1373711E-01) number of electron 50.0000074 magnetization augmentation part 2.0491552 magnetization Broyden mixing: rms(total) = 0.43165E-01 rms(broyden)= 0.43141E-01 rms(prec ) = 0.85491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5063 2.3589 1.1082 1.1082 1.4501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2826.70822946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92789498 PAW double counting = 5738.12397591 -5676.70562054 entropy T*S EENTRO = 0.01779177 eigenvalues EBANDS = -577.55639419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35959556 eV energy without entropy = -90.37738732 energy(sigma->0) = -90.36552614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5825356E-02 (-0.4334734E-02) number of electron 50.0000074 magnetization augmentation part 2.0385507 magnetization Broyden mixing: rms(total) = 0.31152E-01 rms(broyden)= 0.31139E-01 rms(prec ) = 0.53875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5295 2.2678 2.2678 0.8967 1.1076 1.1076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2835.18019040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28325020 PAW double counting = 5772.93678316 -5711.53216363 entropy T*S EENTRO = 0.01766108 eigenvalues EBANDS = -569.42009660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35377020 eV energy without entropy = -90.37143128 energy(sigma->0) = -90.35965723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3733553E-02 (-0.6369789E-03) number of electron 50.0000074 magnetization augmentation part 2.0401059 magnetization Broyden mixing: rms(total) = 0.15321E-01 rms(broyden)= 0.15320E-01 rms(prec ) = 0.33667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5336 2.6564 1.9885 1.0700 1.0700 1.2083 1.2083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2836.53551966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25483714 PAW double counting = 5724.88002996 -5663.44551122 entropy T*S EENTRO = 0.01751749 eigenvalues EBANDS = -568.06984345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35750375 eV energy without entropy = -90.37502124 energy(sigma->0) = -90.36334292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3414320E-02 (-0.6755243E-03) number of electron 50.0000074 magnetization augmentation part 2.0446354 magnetization Broyden mixing: rms(total) = 0.12271E-01 rms(broyden)= 0.12260E-01 rms(prec ) = 0.22868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 2.6598 2.5815 0.9520 1.1276 1.1276 1.1001 1.1001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2838.79992253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31652284 PAW double counting = 5719.68898616 -5658.24037856 entropy T*S EENTRO = 0.01739810 eigenvalues EBANDS = -565.88451007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36091807 eV energy without entropy = -90.37831617 energy(sigma->0) = -90.36671744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.2841619E-02 (-0.1144373E-03) number of electron 50.0000074 magnetization augmentation part 2.0440982 magnetization Broyden mixing: rms(total) = 0.76854E-02 rms(broyden)= 0.76849E-02 rms(prec ) = 0.14767E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6641 3.4669 2.4497 2.0808 0.9318 1.0883 1.0883 1.1036 1.1036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2839.76003710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30490881 PAW double counting = 5700.33005207 -5638.87791779 entropy T*S EENTRO = 0.01739645 eigenvalues EBANDS = -564.91914811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36375969 eV energy without entropy = -90.38115614 energy(sigma->0) = -90.36955851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2939380E-02 (-0.1642255E-03) number of electron 50.0000074 magnetization augmentation part 2.0422848 magnetization Broyden mixing: rms(total) = 0.57344E-02 rms(broyden)= 0.57303E-02 rms(prec ) = 0.92721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7202 4.3752 2.5865 2.2562 1.1361 1.1361 1.0613 0.9132 1.0085 1.0085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2841.22940050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34157836 PAW double counting = 5712.31876584 -5650.86788472 entropy T*S EENTRO = 0.01735777 eigenvalues EBANDS = -563.48810180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36669907 eV energy without entropy = -90.38405684 energy(sigma->0) = -90.37248499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.2206106E-02 (-0.3921013E-04) number of electron 50.0000074 magnetization augmentation part 2.0415332 magnetization Broyden mixing: rms(total) = 0.37891E-02 rms(broyden)= 0.37877E-02 rms(prec ) = 0.58323E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7564 5.1372 2.6796 2.3077 1.0608 1.0608 1.3705 1.0863 1.0863 0.8876 0.8876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2841.64129846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34785729 PAW double counting = 5714.43666206 -5652.98787329 entropy T*S EENTRO = 0.01730231 eigenvalues EBANDS = -563.08254108 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36890518 eV energy without entropy = -90.38620749 energy(sigma->0) = -90.37467261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1192983E-02 (-0.4922467E-04) number of electron 50.0000074 magnetization augmentation part 2.0428566 magnetization Broyden mixing: rms(total) = 0.32599E-02 rms(broyden)= 0.32570E-02 rms(prec ) = 0.46327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8355 5.7746 2.9383 2.5757 1.7397 1.1206 1.1206 1.0289 1.0289 0.8863 0.9882 0.9882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2841.67168974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34070616 PAW double counting = 5711.43485395 -5649.98301045 entropy T*S EENTRO = 0.01727241 eigenvalues EBANDS = -563.04921647 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37009816 eV energy without entropy = -90.38737057 energy(sigma->0) = -90.37585563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 735 total energy-change (2. order) :-0.9039611E-03 (-0.1560282E-04) number of electron 50.0000074 magnetization augmentation part 2.0431252 magnetization Broyden mixing: rms(total) = 0.19103E-02 rms(broyden)= 0.19097E-02 rms(prec ) = 0.25214E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8382 6.4137 3.0231 2.4734 2.0490 0.9886 0.9886 1.1150 1.1150 1.0177 1.0177 0.9853 0.8713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2841.73282405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33877454 PAW double counting = 5712.21968475 -5650.76743942 entropy T*S EENTRO = 0.01727631 eigenvalues EBANDS = -562.98746023 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37100212 eV energy without entropy = -90.38827843 energy(sigma->0) = -90.37676089 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2130610E-03 (-0.5038662E-05) number of electron 50.0000074 magnetization augmentation part 2.0430743 magnetization Broyden mixing: rms(total) = 0.12047E-02 rms(broyden)= 0.12042E-02 rms(prec ) = 0.16199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9260 6.7589 3.6276 2.5395 2.3803 1.5903 0.9779 0.9779 1.1232 1.1232 1.0648 1.0648 0.9048 0.9048 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2841.68445741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33562252 PAW double counting = 5711.88724843 -5650.43457906 entropy T*S EENTRO = 0.01727329 eigenvalues EBANDS = -563.03330894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37121518 eV energy without entropy = -90.38848848 energy(sigma->0) = -90.37697295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.2276922E-03 (-0.4913979E-05) number of electron 50.0000074 magnetization augmentation part 2.0426204 magnetization Broyden mixing: rms(total) = 0.63589E-03 rms(broyden)= 0.63510E-03 rms(prec ) = 0.85400E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9268 7.3217 3.9645 2.6268 2.3270 1.6535 0.9814 0.9814 1.0974 1.0974 1.0672 1.0672 1.0255 0.8820 0.8820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2841.71053472 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33736233 PAW double counting = 5713.78751985 -5652.33550208 entropy T*S EENTRO = 0.01726698 eigenvalues EBANDS = -563.00854121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37144287 eV energy without entropy = -90.38870985 energy(sigma->0) = -90.37719853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3921114E-04 (-0.3184960E-06) number of electron 50.0000074 magnetization augmentation part 2.0426042 magnetization Broyden mixing: rms(total) = 0.49037E-03 rms(broyden)= 0.49032E-03 rms(prec ) = 0.63611E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9596 7.5277 4.2956 2.6348 2.3209 2.0853 0.9922 0.9922 1.1383 1.1383 1.2056 1.2056 1.0217 1.0217 0.9112 0.9036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2841.69782005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33692324 PAW double counting = 5713.60614298 -5652.15420599 entropy T*S EENTRO = 0.01726589 eigenvalues EBANDS = -563.02077413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37148209 eV energy without entropy = -90.38874798 energy(sigma->0) = -90.37723738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 402 total energy-change (2. order) :-0.4172309E-04 (-0.8981603E-06) number of electron 50.0000074 magnetization augmentation part 2.0426894 magnetization Broyden mixing: rms(total) = 0.14925E-03 rms(broyden)= 0.14879E-03 rms(prec ) = 0.20213E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9583 7.6705 4.5927 2.5676 2.5676 1.8140 1.8140 0.9892 0.9892 1.1219 1.1219 1.1578 1.1578 0.9953 0.9953 0.8890 0.8890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2841.68454432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33643795 PAW double counting = 5712.95883798 -5651.50686090 entropy T*S EENTRO = 0.01726449 eigenvalues EBANDS = -563.03364500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37152381 eV energy without entropy = -90.38878830 energy(sigma->0) = -90.37727864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1134173E-04 (-0.1916868E-06) number of electron 50.0000074 magnetization augmentation part 2.0427195 magnetization Broyden mixing: rms(total) = 0.12527E-03 rms(broyden)= 0.12520E-03 rms(prec ) = 0.16559E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9661 7.8351 4.8337 2.7573 2.7573 2.0373 1.9272 0.9965 0.9965 1.1567 1.1567 1.1432 1.1432 0.9931 0.9931 0.9239 0.9239 0.8487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2841.68324898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33632285 PAW double counting = 5712.70502688 -5651.25301499 entropy T*S EENTRO = 0.01726232 eigenvalues EBANDS = -563.03486921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37153515 eV energy without entropy = -90.38879747 energy(sigma->0) = -90.37728926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.4147164E-05 (-0.7091039E-07) number of electron 50.0000074 magnetization augmentation part 2.0427195 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.90583479 -Hartree energ DENC = -2841.68321630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33636385 PAW double counting = 5712.69594208 -5651.24394301 entropy T*S EENTRO = 0.01726135 eigenvalues EBANDS = -563.03493324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37153930 eV energy without entropy = -90.38880065 energy(sigma->0) = -90.37729308 -------------------------------------------------------------------------------------------------------- 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 -79.6332 2 -79.7306 3 -79.6583 4 -79.6797 5 -93.1168 6 -93.1044 7 -92.9601 8 -92.8547 9 -39.6702 10 -39.6429 11 -39.6187 12 -39.6077 13 -39.5088 14 -39.6210 15 -39.7017 16 -39.7614 17 -39.8521 18 -43.8789 E-fermi : -5.7686 XC(G=0): -2.6541 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1916 2.00000 2 -23.9942 2.00000 3 -23.6568 2.00000 4 -23.3222 2.00000 5 -14.0762 2.00000 6 -13.4749 2.00000 7 -12.6471 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0.184E+02 0.195E+02 0.274E+02 -.222E-03 0.483E-03 0.198E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67847 2.41696 4.71991 -0.053811 -0.011961 0.023696 5.52021 4.75949 3.68339 0.088889 -0.091817 -0.017336 3.33431 3.79651 6.58887 0.064728 -0.153908 -0.138144 2.69571 6.44230 6.21673 0.385042 0.448333 -0.034394 3.28450 2.49563 5.58446 0.005909 0.059663 0.036692 5.99195 3.31474 4.31137 -0.023042 0.002639 -0.020786 2.67359 5.15194 7.24008 -0.139612 -0.090541 0.134130 5.29734 6.39117 3.72861 0.010156 -0.010534 0.011227 3.18220 1.24991 6.39431 0.014577 0.040109 0.013104 2.14197 2.60838 4.63575 -0.019988 0.030950 0.012220 6.72772 2.52354 3.29352 -0.017556 0.103881 -0.104712 6.84133 3.51085 5.52010 -0.026482 0.139417 0.009218 1.22866 4.91927 7.45407 -0.119675 -0.053594 0.066373 3.41339 5.37190 8.51708 0.013238 0.146524 -0.093664 3.88300 6.75513 3.44032 -0.041091 -0.112877 -0.047303 6.16016 7.04856 2.69753 0.043166 -0.061246 0.154117 5.61067 6.88608 5.11072 0.090984 0.062418 -0.082852 3.43567 7.08280 6.17375 -0.275431 -0.447456 0.078415 ----------------------------------------------------------------------------------- total drift: -0.008114 -0.001614 0.013121 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3715392981 eV energy without entropy= -90.3888006468 energy(sigma->0) = -90.37729308 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.973 0.005 4.215 2 1.231 2.977 0.004 4.212 3 1.234 2.978 0.004 4.216 4 1.243 2.945 0.010 4.198 5 0.671 0.956 0.306 1.933 6 0.670 0.955 0.306 1.931 7 0.673 0.964 0.305 1.942 8 0.685 0.974 0.204 1.863 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.154 0.001 0.000 0.154 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.150 17 0.151 0.001 0.000 0.151 18 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 9.16 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 159.463 User time (sec): 158.560 System time (sec): 0.904 Elapsed time (sec): 159.552 Maximum memory used (kb): 890004. Average memory used (kb): N/A Minor page faults: 180169 Major page faults: 0 Voluntary context switches: 2550