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 03:34:38 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 0.466 0.251 0.476- 6 1.64 5 1.65 2 0.555 0.477 0.356- 8 1.64 6 1.64 3 0.326 0.378 0.669- 5 1.64 7 1.65 4 0.267 0.643 0.628- 18 0.97 7 1.65 5 0.327 0.251 0.565- 9 1.49 10 1.49 3 1.64 1 1.65 6 0.598 0.335 0.428- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.257 0.514 0.731- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.537 0.639 0.365- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.325 0.125 0.644- 5 1.49 10 0.211 0.260 0.472- 5 1.49 11 0.668 0.253 0.326- 6 1.48 12 0.684 0.366 0.545- 6 1.49 13 0.112 0.493 0.750- 7 1.49 14 0.330 0.540 0.858- 7 1.49 15 0.397 0.673 0.326- 8 1.49 16 0.635 0.707 0.276- 8 1.49 17 0.560 0.687 0.506- 8 1.50 18 0.355 0.681 0.609- 4 0.97 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) 0.465717840 0.250901500 0.476318900 0.555403290 0.476585010 0.355544830 0.326186380 0.378187180 0.668796450 0.267380980 0.643408780 0.627921100 0.327277140 0.250848530 0.565388620 0.597503310 0.334886020 0.427678190 0.257255850 0.514150140 0.730642160 0.537083400 0.639271160 0.365383800 0.324873460 0.124692790 0.643942980 0.211281220 0.259909160 0.472385170 0.667869870 0.252615700 0.326407560 0.683728030 0.365520990 0.545420420 0.111569700 0.492708320 0.750326440 0.330199470 0.540451110 0.857778930 0.397167360 0.672943620 0.326420440 0.634918240 0.706853520 0.275653060 0.559950920 0.687263590 0.505872740 0.354719530 0.681320780 0.609176150 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) 0.46571784 0.25090150 0.47631890 0.55540329 0.47658501 0.35554483 0.32618638 0.37818718 0.66879645 0.26738098 0.64340878 0.62792110 0.32727714 0.25084853 0.56538862 0.59750331 0.33488602 0.42767819 0.25725585 0.51415014 0.73064216 0.53708340 0.63927116 0.36538380 0.32487346 0.12469279 0.64394298 0.21128122 0.25990916 0.47238517 0.66786987 0.25261570 0.32640756 0.68372803 0.36552099 0.54542042 0.11156970 0.49270832 0.75032644 0.33019947 0.54045111 0.85777893 0.39716736 0.67294362 0.32642044 0.63491824 0.70685352 0.27565306 0.55995092 0.68726359 0.50587274 0.35471953 0.68132078 0.60917615 position of ions in cartesian coordinates (Angst): 4.65717840 2.50901500 4.76318900 5.55403290 4.76585010 3.55544830 3.26186380 3.78187180 6.68796450 2.67380980 6.43408780 6.27921100 3.27277140 2.50848530 5.65388620 5.97503310 3.34886020 4.27678190 2.57255850 5.14150140 7.30642160 5.37083400 6.39271160 3.65383800 3.24873460 1.24692790 6.43942980 2.11281220 2.59909160 4.72385170 6.67869870 2.52615700 3.26407560 6.83728030 3.65520990 5.45420420 1.11569700 4.92708320 7.50326440 3.30199470 5.40451110 8.57778930 3.97167360 6.72943620 3.26420440 6.34918240 7.06853520 2.75653060 5.59950920 6.87263590 5.05872740 3.54719530 6.81320780 6.09176150 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1341 Maximum index for augmentation-charges 4062 (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) : 0.3658254E+03 (-0.1429910E+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 = 844.54956633 -Hartree energ DENC = -2639.03778462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85771378 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00025701 eigenvalues EBANDS = -272.26921199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.82535850 eV energy without entropy = 365.82510149 energy(sigma->0) = 365.82527283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.3625839E+03 (-0.3497133E+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 = 844.54956633 -Hartree energ DENC = -2639.03778462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85771378 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00319365 eigenvalues EBANDS = -634.85602929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24147785 eV energy without entropy = 3.23828420 energy(sigma->0) = 3.24041330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.9876367E+02 (-0.9841361E+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 = 844.54956633 -Hartree energ DENC = -2639.03778462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85771378 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02214543 eigenvalues EBANDS = -733.63864867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.52218976 eV energy without entropy = -95.54433519 energy(sigma->0) = -95.52957157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4688534E+01 (-0.4677396E+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 = 844.54956633 -Hartree energ DENC = -2639.03778462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85771378 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02991100 eigenvalues EBANDS = -738.33494806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21072357 eV energy without entropy = -100.24063458 energy(sigma->0) = -100.22069391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9389556E-01 (-0.9384657E-01) number of electron 49.9999892 magnetization augmentation part 2.6718933 magnetization Broyden mixing: rms(total) = 0.22213E+01 rms(broyden)= 0.22203E+01 rms(prec ) = 0.27311E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2639.03778462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85771378 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02947657 eigenvalues EBANDS = -738.42840919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30461913 eV energy without entropy = -100.33409570 energy(sigma->0) = -100.31444465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8626922E+01 (-0.3100026E+01) number of electron 49.9999909 magnetization augmentation part 2.1082553 magnetization Broyden mixing: rms(total) = 0.11661E+01 rms(broyden)= 0.11657E+01 rms(prec ) = 0.12982E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1685 1.1685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2741.88013880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62721871 PAW double counting = 3104.83011162 -3043.24253090 entropy T*S EENTRO = 0.02623743 eigenvalues EBANDS = -632.22331313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67769754 eV energy without entropy = -91.70393497 energy(sigma->0) = -91.68644335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8017515E+00 (-0.1831382E+00) number of electron 49.9999911 magnetization augmentation part 2.0218035 magnetization Broyden mixing: rms(total) = 0.48405E+00 rms(broyden)= 0.48398E+00 rms(prec ) = 0.58888E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2657 1.1408 1.3906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2767.92244689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71467299 PAW double counting = 4726.68578237 -4665.20718242 entropy T*S EENTRO = 0.02505139 eigenvalues EBANDS = -607.35654102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87594606 eV energy without entropy = -90.90099745 energy(sigma->0) = -90.88429652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3748380E+00 (-0.5526393E-01) number of electron 49.9999910 magnetization augmentation part 2.0446490 magnetization Broyden mixing: rms(total) = 0.16664E+00 rms(broyden)= 0.16662E+00 rms(prec ) = 0.22565E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.2000 1.1026 1.1026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2782.78739823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95558452 PAW double counting = 5447.40135235 -5385.92408825 entropy T*S EENTRO = 0.02217447 eigenvalues EBANDS = -593.35345046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50110807 eV energy without entropy = -90.52328255 energy(sigma->0) = -90.50849956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8172306E-01 (-0.1314692E-01) number of electron 49.9999910 magnetization augmentation part 2.0481104 magnetization Broyden mixing: rms(total) = 0.42343E-01 rms(broyden)= 0.42321E-01 rms(prec ) = 0.83222E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5310 2.3874 1.1107 1.1107 1.5153 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2798.46889844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97327274 PAW double counting = 5750.67011079 -5689.24790239 entropy T*S EENTRO = 0.02086850 eigenvalues EBANDS = -578.55155374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41938501 eV energy without entropy = -90.44025351 energy(sigma->0) = -90.42634118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4506920E-02 (-0.4759178E-02) number of electron 49.9999911 magnetization augmentation part 2.0370901 magnetization Broyden mixing: rms(total) = 0.32508E-01 rms(broyden)= 0.32494E-01 rms(prec ) = 0.54185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5412 2.2562 2.2562 0.9282 1.1327 1.1327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2807.02911387 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34161001 PAW double counting = 5787.84520048 -5726.43877615 entropy T*S EENTRO = 0.02005164 eigenvalues EBANDS = -570.33856772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41487809 eV energy without entropy = -90.43492973 energy(sigma->0) = -90.42156197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4194164E-02 (-0.8550027E-03) number of electron 49.9999910 magnetization augmentation part 2.0411616 magnetization Broyden mixing: rms(total) = 0.11705E-01 rms(broyden)= 0.11701E-01 rms(prec ) = 0.30583E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5455 2.6562 1.9663 1.0075 1.2258 1.2087 1.2087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2807.59706361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26700790 PAW double counting = 5729.67874256 -5668.23655524 entropy T*S EENTRO = 0.01991000 eigenvalues EBANDS = -569.73583140 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41907225 eV energy without entropy = -90.43898226 energy(sigma->0) = -90.42570892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3156660E-02 (-0.6106209E-03) number of electron 49.9999910 magnetization augmentation part 2.0440743 magnetization Broyden mixing: rms(total) = 0.12754E-01 rms(broyden)= 0.12746E-01 rms(prec ) = 0.22883E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5104 2.6118 2.6118 0.9566 1.1366 1.1366 1.0596 1.0596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2810.22250429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35509952 PAW double counting = 5735.32314213 -5673.87288781 entropy T*S EENTRO = 0.01955262 eigenvalues EBANDS = -567.20934861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42222892 eV energy without entropy = -90.44178154 energy(sigma->0) = -90.42874646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.2587206E-02 (-0.1391680E-03) number of electron 49.9999910 magnetization augmentation part 2.0424517 magnetization Broyden mixing: rms(total) = 0.78237E-02 rms(broyden)= 0.78223E-02 rms(prec ) = 0.14746E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6410 3.2835 2.5964 1.9163 0.9234 1.0892 1.0892 1.1150 1.1150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2811.18970690 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35064681 PAW double counting = 5719.26089892 -5657.80791238 entropy T*S EENTRO = 0.01942295 eigenvalues EBANDS = -566.24288304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42481612 eV energy without entropy = -90.44423907 energy(sigma->0) = -90.43129044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3287987E-02 (-0.1688537E-03) number of electron 49.9999910 magnetization augmentation part 2.0408075 magnetization Broyden mixing: rms(total) = 0.74511E-02 rms(broyden)= 0.74475E-02 rms(prec ) = 0.10635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6948 4.2558 2.4225 2.4225 1.1568 1.1568 1.0403 0.8746 0.9618 0.9618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2812.69191137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38912827 PAW double counting = 5729.12824594 -5667.67558429 entropy T*S EENTRO = 0.01919632 eigenvalues EBANDS = -564.78189650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42810411 eV energy without entropy = -90.44730043 energy(sigma->0) = -90.43450288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1457485E-02 (-0.2981476E-04) number of electron 49.9999910 magnetization augmentation part 2.0401936 magnetization Broyden mixing: rms(total) = 0.55030E-02 rms(broyden)= 0.55022E-02 rms(prec ) = 0.77956E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7040 4.6971 2.5022 2.5022 1.0651 1.0651 1.1289 1.1289 1.0080 0.9712 0.9712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2813.13975726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40116613 PAW double counting = 5731.14954021 -5669.69836610 entropy T*S EENTRO = 0.01910142 eigenvalues EBANDS = -564.34596352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42956159 eV energy without entropy = -90.44866301 energy(sigma->0) = -90.43592873 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1301350E-02 (-0.1081727E-03) number of electron 49.9999910 magnetization augmentation part 2.0423895 magnetization Broyden mixing: rms(total) = 0.38466E-02 rms(broyden)= 0.38404E-02 rms(prec ) = 0.54343E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8049 5.6489 2.6890 2.6890 1.6674 1.0356 1.0356 1.0937 1.0937 1.0149 1.0149 0.8714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2813.03977047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38627768 PAW double counting = 5725.19851437 -5663.74326238 entropy T*S EENTRO = 0.01916126 eigenvalues EBANDS = -564.43650092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43086294 eV energy without entropy = -90.45002420 energy(sigma->0) = -90.43725003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 730 total energy-change (2. order) :-0.8727146E-03 (-0.1610440E-04) number of electron 49.9999910 magnetization augmentation part 2.0421855 magnetization Broyden mixing: rms(total) = 0.31565E-02 rms(broyden)= 0.31563E-02 rms(prec ) = 0.39497E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8062 6.2051 2.8781 2.2322 2.2322 1.0001 1.0001 1.0791 1.0791 1.0662 1.0662 0.9665 0.8699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2813.13233121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38588708 PAW double counting = 5726.05629042 -5664.60255699 entropy T*S EENTRO = 0.01917005 eigenvalues EBANDS = -564.34291253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43173566 eV energy without entropy = -90.45090571 energy(sigma->0) = -90.43812568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2472348E-03 (-0.4026255E-05) number of electron 49.9999910 magnetization augmentation part 2.0422182 magnetization Broyden mixing: rms(total) = 0.22574E-02 rms(broyden)= 0.22572E-02 rms(prec ) = 0.28893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9268 6.8726 3.5202 2.5639 2.1148 1.7042 1.0649 1.0649 1.1255 1.1255 1.0500 1.0500 0.8959 0.8959 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2813.06864007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38078360 PAW double counting = 5725.67006830 -5664.21543141 entropy T*S EENTRO = 0.01912770 eigenvalues EBANDS = -564.40260853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43198289 eV energy without entropy = -90.45111059 energy(sigma->0) = -90.43835879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.2807720E-03 (-0.1059110E-04) number of electron 49.9999910 magnetization augmentation part 2.0415257 magnetization Broyden mixing: rms(total) = 0.78194E-03 rms(broyden)= 0.77969E-03 rms(prec ) = 0.99664E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8884 7.1161 3.8666 2.5780 2.1962 1.4877 1.0449 1.0449 1.1044 1.1044 1.1384 1.1384 0.9595 0.8454 0.8124 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2813.13176902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38458051 PAW double counting = 5730.22767485 -5668.77389922 entropy T*S EENTRO = 0.01907401 eigenvalues EBANDS = -564.34264232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43226367 eV energy without entropy = -90.45133767 energy(sigma->0) = -90.43862167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2842763E-04 (-0.1666637E-05) number of electron 49.9999910 magnetization augmentation part 2.0415476 magnetization Broyden mixing: rms(total) = 0.74335E-03 rms(broyden)= 0.74310E-03 rms(prec ) = 0.91763E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8779 7.3252 3.9296 2.5999 2.1472 1.7191 1.0885 1.0885 1.2075 1.2075 1.1792 1.1792 0.9821 0.8405 0.8373 0.8373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2813.11919621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38373796 PAW double counting = 5729.45300612 -5667.99913197 entropy T*S EENTRO = 0.01909344 eigenvalues EBANDS = -564.35451896 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43229209 eV energy without entropy = -90.45138553 energy(sigma->0) = -90.43865657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.4514870E-04 (-0.1213656E-05) number of electron 49.9999910 magnetization augmentation part 2.0415621 magnetization Broyden mixing: rms(total) = 0.80445E-03 rms(broyden)= 0.80428E-03 rms(prec ) = 0.10169E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8829 7.5129 4.1798 2.5285 2.5285 1.9680 1.0927 1.0927 1.0724 1.0724 1.1702 1.1702 1.1677 0.9226 0.9226 0.9185 0.8072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2813.12444326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38440750 PAW double counting = 5728.84461843 -5667.39101672 entropy T*S EENTRO = 0.01911673 eigenvalues EBANDS = -564.34973745 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43233724 eV energy without entropy = -90.45145398 energy(sigma->0) = -90.43870949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.2046274E-04 (-0.3992427E-06) number of electron 49.9999910 magnetization augmentation part 2.0415357 magnetization Broyden mixing: rms(total) = 0.54320E-03 rms(broyden)= 0.54315E-03 rms(prec ) = 0.68701E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8952 7.6365 4.5198 2.7314 2.7314 2.1289 1.4688 1.0782 1.0782 1.1411 1.1411 1.1057 1.1057 0.9512 0.9512 0.8940 0.8424 0.7133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2813.11477845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38403014 PAW double counting = 5728.39795975 -5666.94429397 entropy T*S EENTRO = 0.01910892 eigenvalues EBANDS = -564.35910161 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43235770 eV energy without entropy = -90.45146662 energy(sigma->0) = -90.43872734 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.6730999E-05 (-0.8869166E-06) number of electron 49.9999910 magnetization augmentation part 2.0415357 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 844.54956633 -Hartree energ DENC = -2813.10471889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38349230 PAW double counting = 5728.03579498 -5666.58190863 entropy T*S EENTRO = 0.01909720 eigenvalues EBANDS = -564.36883893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43236444 eV energy without entropy = -90.45146164 energy(sigma->0) = -90.43873017 -------------------------------------------------------------------------------------------------------- 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 -79.7181 2 -79.7397 3 -79.6910 4 -79.5887 5 -93.1566 6 -93.1279 7 -92.9619 8 -92.8812 9 -39.6969 10 -39.6842 11 -39.6697 12 -39.6474 13 -39.6209 14 -39.5377 15 -39.7600 16 -39.8417 17 -39.9391 18 -43.8894 E-fermi : -5.8289 XC(G=0): -2.6563 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2132 2.00000 2 -24.0152 2.00000 3 -23.6933 2.00000 4 -23.3732 2.00000 5 -14.1251 2.00000 6 -13.4287 2.00000 7 -12.6434 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0.202E+02 0.984E+01 0.232E+02 -.962E-03 0.217E-02 0.299E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65718 2.50901 4.76319 -0.168076 -0.023287 0.082474 5.55403 4.76585 3.55545 0.061656 -0.208163 0.048787 3.26186 3.78187 6.68796 0.034965 -0.098200 -0.056690 2.67381 6.43409 6.27921 -0.083004 -0.112516 0.027612 3.27277 2.50849 5.65389 0.082299 0.034356 -0.058026 5.97503 3.34886 4.27678 0.107738 0.136881 -0.063408 2.57256 5.14150 7.30642 0.015910 0.103934 0.028993 5.37083 6.39271 3.65384 -0.125291 0.106333 -0.026550 3.24873 1.24693 6.43943 0.000740 0.002595 0.011116 2.11281 2.59909 4.72385 -0.007485 -0.003975 -0.005265 6.67870 2.52616 3.26408 0.003820 -0.037855 -0.005955 6.83728 3.65521 5.45420 -0.009268 -0.015100 0.014775 1.11570 4.92708 7.50326 0.005707 0.020345 -0.007107 3.30199 5.40451 8.57779 -0.028002 0.018307 0.008830 3.97167 6.72944 3.26420 0.040204 0.055828 -0.026523 6.34918 7.06854 2.75653 -0.002110 0.004808 -0.000623 5.59951 6.87264 5.05873 -0.004748 -0.023011 0.011436 3.54720 6.81321 6.09176 0.074945 0.038720 0.016123 ----------------------------------------------------------------------------------- total drift: 0.001981 0.001028 0.013062 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4323644351 eV energy without entropy= -90.4514616400 energy(sigma->0) = -90.43873017 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.236 2.976 0.005 4.216 2 1.233 2.977 0.005 4.215 3 1.235 2.977 0.004 4.217 4 1.245 2.945 0.010 4.200 5 0.671 0.955 0.306 1.932 6 0.671 0.958 0.309 1.938 7 0.674 0.960 0.300 1.935 8 0.687 0.980 0.207 1.874 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 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 161.262 User time (sec): 160.342 System time (sec): 0.920 Elapsed time (sec): 161.806 Maximum memory used (kb): 896752. Average memory used (kb): N/A Minor page faults: 178768 Major page faults: 0 Voluntary context switches: 5444