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 04:53:07 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 0.460 0.262 0.493- 6 1.63 5 1.64 2 0.530 0.493 0.373- 6 1.63 8 1.66 3 0.308 0.349 0.700- 5 1.64 7 1.65 4 0.324 0.610 0.620- 18 0.97 7 1.66 5 0.325 0.236 0.583- 9 1.49 10 1.50 3 1.64 1 1.64 6 0.583 0.350 0.432- 11 1.48 12 1.49 2 1.63 1 1.63 7 0.262 0.505 0.732- 14 1.49 13 1.49 3 1.65 4 1.66 8 0.559 0.656 0.364- 17 1.49 15 1.49 16 1.49 2 1.66 9 0.339 0.104 0.649- 5 1.49 10 0.206 0.240 0.492- 5 1.50 11 0.640 0.271 0.319- 6 1.48 12 0.683 0.375 0.539- 6 1.49 13 0.113 0.515 0.729- 7 1.49 14 0.319 0.537 0.865- 7 1.49 15 0.432 0.726 0.326- 8 1.49 16 0.661 0.681 0.258- 8 1.49 17 0.608 0.708 0.494- 8 1.49 18 0.259 0.656 0.565- 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) 0.460106480 0.262314830 0.493456700 0.529946900 0.492736310 0.372683180 0.307567520 0.348947530 0.700140740 0.323813160 0.609925260 0.619733390 0.324855030 0.236408720 0.582533750 0.583291950 0.350138820 0.431583340 0.261862830 0.504532710 0.731801100 0.558579470 0.655526480 0.363528430 0.338568880 0.103681740 0.648536380 0.205735000 0.239603400 0.492181370 0.639561920 0.271263110 0.319344030 0.683211560 0.375345270 0.538950000 0.112855700 0.515254800 0.728993710 0.318899450 0.536510680 0.865136970 0.432428180 0.725561820 0.325563750 0.661413960 0.681037780 0.258230210 0.608460020 0.707943330 0.493928160 0.258928170 0.655785470 0.564732610 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) 0.46010648 0.26231483 0.49345670 0.52994690 0.49273631 0.37268318 0.30756752 0.34894753 0.70014074 0.32381316 0.60992526 0.61973339 0.32485503 0.23640872 0.58253375 0.58329195 0.35013882 0.43158334 0.26186283 0.50453271 0.73180110 0.55857947 0.65552648 0.36352843 0.33856888 0.10368174 0.64853638 0.20573500 0.23960340 0.49218137 0.63956192 0.27126311 0.31934403 0.68321156 0.37534527 0.53895000 0.11285570 0.51525480 0.72899371 0.31889945 0.53651068 0.86513697 0.43242818 0.72556182 0.32556375 0.66141396 0.68103778 0.25823021 0.60846002 0.70794333 0.49392816 0.25892817 0.65578547 0.56473261 position of ions in cartesian coordinates (Angst): 4.60106480 2.62314830 4.93456700 5.29946900 4.92736310 3.72683180 3.07567520 3.48947530 7.00140740 3.23813160 6.09925260 6.19733390 3.24855030 2.36408720 5.82533750 5.83291950 3.50138820 4.31583340 2.61862830 5.04532710 7.31801100 5.58579470 6.55526480 3.63528430 3.38568880 1.03681740 6.48536380 2.05735000 2.39603400 4.92181370 6.39561920 2.71263110 3.19344030 6.83211560 3.75345270 5.38950000 1.12855700 5.15254800 7.28993710 3.18899450 5.36510680 8.65136970 4.32428180 7.25561820 3.25563750 6.61413960 6.81037780 2.58230210 6.08460020 7.07943330 4.93928160 2.58928170 6.55785470 5.64732610 -------------------------------------------------------------------------------------------------------- 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 1345 Maximum index for augmentation-charges 4067 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3643315E+03 (-0.1432453E+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 = 877.94775467 -Hartree energ DENC = -2672.36830300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82056506 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00065576 eigenvalues EBANDS = -273.79270003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.33147893 eV energy without entropy = 364.33213469 energy(sigma->0) = 364.33169751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3641711E+03 (-0.3541026E+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 = 877.94775467 -Hartree energ DENC = -2672.36830300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82056506 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00376763 eigenvalues EBANDS = -637.96818077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.16042158 eV energy without entropy = 0.15665395 energy(sigma->0) = 0.15916571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9628297E+02 (-0.9597157E+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 = 877.94775467 -Hartree energ DENC = -2672.36830300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82056506 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02392436 eigenvalues EBANDS = -734.27130326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.12254418 eV energy without entropy = -96.14646853 energy(sigma->0) = -96.13051896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4141835E+01 (-0.4130514E+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 = 877.94775467 -Hartree energ DENC = -2672.36830300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82056506 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02797303 eigenvalues EBANDS = -738.41718660 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26437886 eV energy without entropy = -100.29235188 energy(sigma->0) = -100.27370320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8154228E-01 (-0.8150695E-01) number of electron 50.0000134 magnetization augmentation part 2.6720450 magnetization Broyden mixing: rms(total) = 0.22229E+01 rms(broyden)= 0.22219E+01 rms(prec ) = 0.27347E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2672.36830300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82056506 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02760183 eigenvalues EBANDS = -738.49835769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.34592114 eV energy without entropy = -100.37352297 energy(sigma->0) = -100.35512175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8624038E+01 (-0.3099222E+01) number of electron 50.0000111 magnetization augmentation part 2.1099903 magnetization Broyden mixing: rms(total) = 0.11697E+01 rms(broyden)= 0.11693E+01 rms(prec ) = 0.13050E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1680 1.1680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2775.81109515 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57289166 PAW double counting = 3105.37550889 -3043.78818554 entropy T*S EENTRO = 0.02771040 eigenvalues EBANDS = -631.68161901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.72188289 eV energy without entropy = -91.74959329 energy(sigma->0) = -91.73111969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8427061E+00 (-0.1803178E+00) number of electron 50.0000109 magnetization augmentation part 2.0233867 magnetization Broyden mixing: rms(total) = 0.48372E+00 rms(broyden)= 0.48365E+00 rms(prec ) = 0.59275E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2612 1.1337 1.3886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2802.52630430 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67787835 PAW double counting = 4731.62261962 -4670.14580456 entropy T*S EENTRO = 0.02740255 eigenvalues EBANDS = -606.11787429 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87917677 eV energy without entropy = -90.90657932 energy(sigma->0) = -90.88831095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3968775E+00 (-0.5590331E-01) number of electron 50.0000110 magnetization augmentation part 2.0457563 magnetization Broyden mixing: rms(total) = 0.16920E+00 rms(broyden)= 0.16918E+00 rms(prec ) = 0.23447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4626 2.1830 1.1025 1.1025 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2818.03967130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93029020 PAW double counting = 5446.60292246 -5385.13087851 entropy T*S EENTRO = 0.02496658 eigenvalues EBANDS = -591.45283457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48229927 eV energy without entropy = -90.50726585 energy(sigma->0) = -90.49062146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9725687E-01 (-0.1300521E-01) number of electron 50.0000110 magnetization augmentation part 2.0491950 magnetization Broyden mixing: rms(total) = 0.44311E-01 rms(broyden)= 0.44289E-01 rms(prec ) = 0.91624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5036 2.3777 1.1089 1.1089 1.4188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2834.27293861 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95717181 PAW double counting = 5744.46908723 -5683.05203399 entropy T*S EENTRO = 0.02251123 eigenvalues EBANDS = -576.09174592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38504240 eV energy without entropy = -90.40755362 energy(sigma->0) = -90.39254614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8186291E-02 (-0.5252461E-02) number of electron 50.0000110 magnetization augmentation part 2.0391432 magnetization Broyden mixing: rms(total) = 0.35216E-01 rms(broyden)= 0.35201E-01 rms(prec ) = 0.61994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4857 2.1020 2.1020 0.9419 1.1414 1.1414 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2842.65720262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31425557 PAW double counting = 5782.04766249 -5720.64465229 entropy T*S EENTRO = 0.02042361 eigenvalues EBANDS = -568.04024873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37685611 eV energy without entropy = -90.39727972 energy(sigma->0) = -90.38366398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3963712E-02 (-0.1214853E-02) number of electron 50.0000110 magnetization augmentation part 2.0444502 magnetization Broyden mixing: rms(total) = 0.13069E-01 rms(broyden)= 0.13060E-01 rms(prec ) = 0.36470E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5187 2.6205 2.1421 1.0502 1.0502 1.1247 1.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2843.69197619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24856787 PAW double counting = 5723.98930066 -5662.54874876 entropy T*S EENTRO = 0.02053917 eigenvalues EBANDS = -566.98140842 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38081982 eV energy without entropy = -90.40135898 energy(sigma->0) = -90.38766621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2195422E-02 (-0.5706116E-03) number of electron 50.0000110 magnetization augmentation part 2.0442162 magnetization Broyden mixing: rms(total) = 0.13226E-01 rms(broyden)= 0.13223E-01 rms(prec ) = 0.25627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5391 2.6916 2.6916 0.9346 1.1672 1.1672 1.0608 1.0608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2847.16707958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36712562 PAW double counting = 5732.34539383 -5670.89994617 entropy T*S EENTRO = 0.01958619 eigenvalues EBANDS = -563.63100099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38301524 eV energy without entropy = -90.40260143 energy(sigma->0) = -90.38954397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.3655301E-02 (-0.3441247E-03) number of electron 50.0000110 magnetization augmentation part 2.0425016 magnetization Broyden mixing: rms(total) = 0.82709E-02 rms(broyden)= 0.82650E-02 rms(prec ) = 0.15776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5807 3.1210 2.4566 1.8210 0.9375 1.1230 1.1230 1.0318 1.0318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2848.56808970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37318335 PAW double counting = 5718.95938695 -5657.50741114 entropy T*S EENTRO = 0.01828570 eigenvalues EBANDS = -562.24493156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38667054 eV energy without entropy = -90.40495624 energy(sigma->0) = -90.39276577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3582031E-02 (-0.1369176E-03) number of electron 50.0000110 magnetization augmentation part 2.0421281 magnetization Broyden mixing: rms(total) = 0.68484E-02 rms(broyden)= 0.68465E-02 rms(prec ) = 0.10745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6873 4.2059 2.4162 2.3481 1.1713 1.1713 1.0073 0.9133 0.9762 0.9762 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2849.67718642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39935119 PAW double counting = 5725.89701583 -5664.44093465 entropy T*S EENTRO = 0.01763656 eigenvalues EBANDS = -561.16904095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39025257 eV energy without entropy = -90.40788913 energy(sigma->0) = -90.39613142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1809754E-02 (-0.2865013E-04) number of electron 50.0000110 magnetization augmentation part 2.0421822 magnetization Broyden mixing: rms(total) = 0.37862E-02 rms(broyden)= 0.37857E-02 rms(prec ) = 0.65595E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8258 5.3627 2.7364 2.3391 1.0684 1.0684 1.2142 1.2142 0.9324 1.2018 1.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2850.10983021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40352648 PAW double counting = 5722.94316958 -5661.48782431 entropy T*S EENTRO = 0.01749751 eigenvalues EBANDS = -560.74150724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39206233 eV energy without entropy = -90.40955984 energy(sigma->0) = -90.39789483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.2238803E-02 (-0.6655485E-04) number of electron 50.0000110 magnetization augmentation part 2.0428607 magnetization Broyden mixing: rms(total) = 0.29599E-02 rms(broyden)= 0.29567E-02 rms(prec ) = 0.43494E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8073 5.8930 2.7816 2.3847 1.0751 1.0751 1.4556 1.1916 1.1916 1.0479 0.9323 0.8514 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2850.12023765 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39127259 PAW double counting = 5722.28724445 -5660.83172895 entropy T*S EENTRO = 0.01757900 eigenvalues EBANDS = -560.72133643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39430113 eV energy without entropy = -90.41188013 energy(sigma->0) = -90.40016080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.5160625E-03 (-0.5991274E-05) number of electron 50.0000110 magnetization augmentation part 2.0428307 magnetization Broyden mixing: rms(total) = 0.21445E-02 rms(broyden)= 0.21443E-02 rms(prec ) = 0.31152E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8274 6.1650 2.8506 2.4865 1.1263 1.1263 1.3811 1.3811 1.3060 1.3060 0.9618 0.9190 0.9190 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2850.13904667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39087481 PAW double counting = 5722.84242170 -5661.38713206 entropy T*S EENTRO = 0.01743711 eigenvalues EBANDS = -560.70227795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39481719 eV energy without entropy = -90.41225430 energy(sigma->0) = -90.40062956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.6861906E-03 (-0.3136129E-04) number of electron 50.0000110 magnetization augmentation part 2.0424402 magnetization Broyden mixing: rms(total) = 0.20454E-02 rms(broyden)= 0.20428E-02 rms(prec ) = 0.26897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8748 6.7706 3.4356 2.5166 2.1944 1.1478 1.1478 1.1334 1.1334 1.0308 1.0308 0.9365 0.9474 0.9474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2850.14569488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38953693 PAW double counting = 5724.05287442 -5662.59774690 entropy T*S EENTRO = 0.01718661 eigenvalues EBANDS = -560.69456543 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39550338 eV energy without entropy = -90.41268999 energy(sigma->0) = -90.40123225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.9881250E-04 (-0.4154548E-05) number of electron 50.0000110 magnetization augmentation part 2.0425308 magnetization Broyden mixing: rms(total) = 0.10771E-02 rms(broyden)= 0.10770E-02 rms(prec ) = 0.14285E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9018 7.2661 3.8606 2.5861 2.2896 1.1013 1.1013 1.3694 1.0113 1.0113 1.1435 1.1435 0.9566 0.9179 0.8669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2850.11817660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38753053 PAW double counting = 5723.62366392 -5662.16851784 entropy T*S EENTRO = 0.01726972 eigenvalues EBANDS = -560.72027780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39560220 eV energy without entropy = -90.41287192 energy(sigma->0) = -90.40135877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 570 total energy-change (2. order) :-0.8936760E-04 (-0.3248209E-05) number of electron 50.0000110 magnetization augmentation part 2.0426165 magnetization Broyden mixing: rms(total) = 0.28338E-03 rms(broyden)= 0.28152E-03 rms(prec ) = 0.46738E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9184 7.4238 4.2769 2.5482 2.4484 1.7705 1.1152 1.1152 0.9937 0.9937 1.1683 1.1683 1.0413 0.8937 0.8937 0.9250 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2850.11045482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38717691 PAW double counting = 5723.70141653 -5662.24615975 entropy T*S EENTRO = 0.01729544 eigenvalues EBANDS = -560.72787175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39569156 eV energy without entropy = -90.41298700 energy(sigma->0) = -90.40145671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.6334488E-04 (-0.7158260E-06) number of electron 50.0000110 magnetization augmentation part 2.0426019 magnetization Broyden mixing: rms(total) = 0.30459E-03 rms(broyden)= 0.30447E-03 rms(prec ) = 0.41892E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9685 7.8383 4.6860 2.8681 2.4990 2.1016 1.0709 1.0709 1.3606 1.0262 1.0262 1.1641 1.1641 0.9463 0.9463 0.8633 0.8633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2850.10757341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38732719 PAW double counting = 5723.39683060 -5661.94163963 entropy T*S EENTRO = 0.01728886 eigenvalues EBANDS = -560.73089439 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39575491 eV energy without entropy = -90.41304377 energy(sigma->0) = -90.40151786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.2552481E-04 (-0.4719677E-06) number of electron 50.0000110 magnetization augmentation part 2.0426252 magnetization Broyden mixing: rms(total) = 0.37336E-03 rms(broyden)= 0.37331E-03 rms(prec ) = 0.48297E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9432 7.9021 4.8613 2.8754 2.4352 2.2284 1.1232 1.1232 1.3963 1.0338 1.0338 1.1765 1.1765 1.0203 0.9708 0.8787 0.8993 0.8993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2850.10016866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38714147 PAW double counting = 5723.23113762 -5661.77590288 entropy T*S EENTRO = 0.01727347 eigenvalues EBANDS = -560.73816731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39578043 eV energy without entropy = -90.41305390 energy(sigma->0) = -90.40153826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6344779E-05 (-0.2405228E-06) number of electron 50.0000110 magnetization augmentation part 2.0426252 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 877.94775467 -Hartree energ DENC = -2850.09837960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38711924 PAW double counting = 5723.30152803 -5661.84626351 entropy T*S EENTRO = 0.01724171 eigenvalues EBANDS = -560.73993852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39578678 eV energy without entropy = -90.41302848 energy(sigma->0) = -90.40153401 -------------------------------------------------------------------------------------------------------- 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 -79.6122 2 -79.5545 3 -79.6242 4 -79.7463 5 -93.0495 6 -92.9882 7 -93.0537 8 -92.6630 9 -39.5581 10 -39.5453 11 -39.5438 12 -39.5764 13 -39.6860 14 -39.6235 15 -39.6817 16 -39.5573 17 -39.5647 18 -44.1442 E-fermi : -5.7120 XC(G=0): -2.6621 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2837 2.00000 2 -23.9652 2.00000 3 -23.6218 2.00000 4 -23.2770 2.00000 5 -14.0395 2.00000 6 -13.3081 2.00000 7 -12.5041 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-.251E+02 0.151E+02 -.253E+01 -.239E-02 0.291E-02 0.437E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.60106 2.62315 4.93457 -0.157771 -0.056113 0.049268 5.29947 4.92736 3.72683 -0.046190 0.308520 -0.110016 3.07568 3.48948 7.00141 -0.067620 0.385380 0.118305 3.23813 6.09925 6.19733 0.098374 -0.074624 0.140239 3.24855 2.36409 5.82534 0.026162 -0.169627 -0.176982 5.83292 3.50139 4.31583 -0.004055 -0.129733 0.029365 2.61863 5.04533 7.31801 0.015240 -0.232638 0.076124 5.58579 6.55526 3.63528 0.012300 -0.098576 0.036220 3.38569 1.03682 6.48536 0.003700 0.054392 -0.011242 2.05735 2.39603 4.92181 0.079907 0.019163 0.011916 6.39562 2.71263 3.19344 0.072242 -0.045725 -0.033493 6.83212 3.75345 5.38950 0.065842 0.004538 0.037919 1.12856 5.15255 7.28994 0.012163 -0.027984 0.019724 3.18899 5.36511 8.65137 -0.003000 0.022258 -0.036169 4.32428 7.25562 3.25564 -0.015532 -0.059361 0.021381 6.61414 6.81038 2.58230 -0.011221 0.008077 -0.011110 6.08460 7.07943 4.93928 0.005931 -0.000052 0.001283 2.58928 6.55785 5.64733 -0.086473 0.092105 -0.162734 ----------------------------------------------------------------------------------- total drift: 0.001635 0.009636 -0.003130 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3957867776 eV energy without entropy= -90.4130284848 energy(sigma->0) = -90.40153401 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.984 0.004 4.221 2 1.234 2.974 0.005 4.213 3 1.237 2.971 0.005 4.213 4 1.245 2.946 0.011 4.202 5 0.670 0.957 0.310 1.937 6 0.670 0.965 0.316 1.951 7 0.674 0.957 0.295 1.926 8 0.687 0.974 0.200 1.861 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- 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): 161.409 User time (sec): 160.565 System time (sec): 0.844 Elapsed time (sec): 161.528 Maximum memory used (kb): 895072. Average memory used (kb): N/A Minor page faults: 164090 Major page faults: 0 Voluntary context switches: 2568