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 03:09:16 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 0.249 0.476- 5 1.64 6 1.64 2 0.555 0.476 0.358- 6 1.64 8 1.65 3 0.328 0.379 0.667- 5 1.64 7 1.65 4 0.268 0.644 0.627- 18 0.97 7 1.66 5 0.328 0.251 0.564- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.334 0.428- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.258 0.514 0.730- 14 1.49 13 1.49 3 1.65 4 1.66 8 0.536 0.639 0.367- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.324 0.125 0.644- 5 1.49 10 0.211 0.260 0.471- 5 1.49 11 0.669 0.253 0.326- 6 1.49 12 0.684 0.364 0.547- 6 1.49 13 0.112 0.492 0.750- 7 1.49 14 0.332 0.541 0.856- 7 1.49 15 0.395 0.673 0.330- 8 1.49 16 0.632 0.706 0.275- 8 1.49 17 0.561 0.688 0.507- 8 1.50 18 0.354 0.685 0.610- 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) 0.466081290 0.248942030 0.475947070 0.554973230 0.476062250 0.357838750 0.327737420 0.378691730 0.666653800 0.267701430 0.643730610 0.626859710 0.327505770 0.250629760 0.564084310 0.598130980 0.334299760 0.428066030 0.258326600 0.514192300 0.729533840 0.535578590 0.639360430 0.367088110 0.323674640 0.124769530 0.643904910 0.211364470 0.259964150 0.470516710 0.668728530 0.252820690 0.325864070 0.683566000 0.363788320 0.546851020 0.112456740 0.492288510 0.749937930 0.332295490 0.540574930 0.855952130 0.395126270 0.672598750 0.329885190 0.631761330 0.706358250 0.274996280 0.561324980 0.688038490 0.507008600 0.353752230 0.685407440 0.610069510 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) 0.46608129 0.24894203 0.47594707 0.55497323 0.47606225 0.35783875 0.32773742 0.37869173 0.66665380 0.26770143 0.64373061 0.62685971 0.32750577 0.25062976 0.56408431 0.59813098 0.33429976 0.42806603 0.25832660 0.51419230 0.72953384 0.53557859 0.63936043 0.36708811 0.32367464 0.12476953 0.64390491 0.21136447 0.25996415 0.47051671 0.66872853 0.25282069 0.32586407 0.68356600 0.36378832 0.54685102 0.11245674 0.49228851 0.74993793 0.33229549 0.54057493 0.85595213 0.39512627 0.67259875 0.32988519 0.63176133 0.70635825 0.27499628 0.56132498 0.68803849 0.50700860 0.35375223 0.68540744 0.61006951 position of ions in cartesian coordinates (Angst): 4.66081290 2.48942030 4.75947070 5.54973230 4.76062250 3.57838750 3.27737420 3.78691730 6.66653800 2.67701430 6.43730610 6.26859710 3.27505770 2.50629760 5.64084310 5.98130980 3.34299760 4.28066030 2.58326600 5.14192300 7.29533840 5.35578590 6.39360430 3.67088110 3.23674640 1.24769530 6.43904910 2.11364470 2.59964150 4.70516710 6.68728530 2.52820690 3.25864070 6.83566000 3.63788320 5.46851020 1.12456740 4.92288510 7.49937930 3.32295490 5.40574930 8.55952130 3.95126270 6.72598750 3.29885190 6.31761330 7.06358250 2.74996280 5.61324980 6.88038490 5.07008600 3.53752230 6.85407440 6.10069510 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 4065 (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) : 0.3655199E+03 (-0.1429543E+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 = 847.44899001 -Hartree energ DENC = -2642.62587035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82487068 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00129038 eigenvalues EBANDS = -271.85161618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.51990177 eV energy without entropy = 365.52119215 energy(sigma->0) = 365.52033190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.3622948E+03 (-0.3493671E+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 = 847.44899001 -Hartree energ DENC = -2642.62587035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82487068 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00323178 eigenvalues EBANDS = -634.15089446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.22514565 eV energy without entropy = 3.22191387 energy(sigma->0) = 3.22406839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9884615E+02 (-0.9849767E+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 = 847.44899001 -Hartree energ DENC = -2642.62587035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82487068 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02050168 eigenvalues EBANDS = -733.01431861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.62100860 eV energy without entropy = -95.64151028 energy(sigma->0) = -95.62784249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4570271E+01 (-0.4559273E+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 = 847.44899001 -Hartree energ DENC = -2642.62587035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82487068 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02761181 eigenvalues EBANDS = -737.59169963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19127949 eV energy without entropy = -100.21889130 energy(sigma->0) = -100.20048342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9029603E-01 (-0.9025022E-01) number of electron 49.9999892 magnetization augmentation part 2.6722723 magnetization Broyden mixing: rms(total) = 0.22167E+01 rms(broyden)= 0.22157E+01 rms(prec ) = 0.27269E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2642.62587035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82487068 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02714008 eigenvalues EBANDS = -737.68152393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28157551 eV energy without entropy = -100.30871560 energy(sigma->0) = -100.29062221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8611086E+01 (-0.3111619E+01) number of electron 49.9999908 magnetization augmentation part 2.1074709 magnetization Broyden mixing: rms(total) = 0.11626E+01 rms(broyden)= 0.11622E+01 rms(prec ) = 0.12946E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1652 1.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2745.47432386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58621257 PAW double counting = 3097.85486693 -3036.26411409 entropy T*S EENTRO = 0.02166130 eigenvalues EBANDS = -631.47893318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67048914 eV energy without entropy = -91.69215044 energy(sigma->0) = -91.67770957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7939364E+00 (-0.1829200E+00) number of electron 49.9999910 magnetization augmentation part 2.0215748 magnetization Broyden mixing: rms(total) = 0.48362E+00 rms(broyden)= 0.48355E+00 rms(prec ) = 0.58882E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 1.1416 1.3849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2771.33040969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.65546784 PAW double counting = 4704.48044971 -4642.99496346 entropy T*S EENTRO = 0.01955743 eigenvalues EBANDS = -606.79079579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87655276 eV energy without entropy = -90.89611019 energy(sigma->0) = -90.88307190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3754696E+00 (-0.5514099E-01) number of electron 49.9999909 magnetization augmentation part 2.0446688 magnetization Broyden mixing: rms(total) = 0.16699E+00 rms(broyden)= 0.16698E+00 rms(prec ) = 0.22645E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.2051 1.1010 1.1010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2786.18613963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89207564 PAW double counting = 5417.35414997 -5355.86954885 entropy T*S EENTRO = 0.01794859 eigenvalues EBANDS = -592.79371007 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50108314 eV energy without entropy = -90.51903173 energy(sigma->0) = -90.50706600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8269963E-01 (-0.1344589E-01) number of electron 49.9999909 magnetization augmentation part 2.0477529 magnetization Broyden mixing: rms(total) = 0.42233E-01 rms(broyden)= 0.42210E-01 rms(prec ) = 0.83418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5319 2.3871 1.1066 1.1066 1.5275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2802.04230647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91893411 PAW double counting = 5722.42691329 -5660.99815324 entropy T*S EENTRO = 0.01724129 eigenvalues EBANDS = -577.82515370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41838351 eV energy without entropy = -90.43562481 energy(sigma->0) = -90.42413061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4774219E-02 (-0.4671896E-02) number of electron 49.9999909 magnetization augmentation part 2.0367393 magnetization Broyden mixing: rms(total) = 0.31897E-01 rms(broyden)= 0.31883E-01 rms(prec ) = 0.53388E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5504 2.2920 2.2920 0.9200 1.1241 1.1241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2810.77569788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28968411 PAW double counting = 5757.63787943 -5696.22389970 entropy T*S EENTRO = 0.01674445 eigenvalues EBANDS = -569.44246089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41360929 eV energy without entropy = -90.43035374 energy(sigma->0) = -90.41919078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3982831E-02 (-0.7251745E-03) number of electron 49.9999909 magnetization augmentation part 2.0397162 magnetization Broyden mixing: rms(total) = 0.12661E-01 rms(broyden)= 0.12659E-01 rms(prec ) = 0.30884E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5523 2.6702 1.9365 1.0119 1.2280 1.2336 1.2336 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2811.49560314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22559495 PAW double counting = 5702.21278018 -5640.76475257 entropy T*S EENTRO = 0.01654976 eigenvalues EBANDS = -568.69630251 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41759212 eV energy without entropy = -90.43414189 energy(sigma->0) = -90.42310871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3532362E-02 (-0.6790638E-03) number of electron 49.9999909 magnetization augmentation part 2.0439581 magnetization Broyden mixing: rms(total) = 0.13192E-01 rms(broyden)= 0.13182E-01 rms(prec ) = 0.22983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5097 2.6546 2.5497 0.9509 1.1197 1.1197 1.0865 1.0865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2813.90717756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29940096 PAW double counting = 5702.82558581 -5641.36576854 entropy T*S EENTRO = 0.01628014 eigenvalues EBANDS = -566.37358651 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42112449 eV energy without entropy = -90.43740463 energy(sigma->0) = -90.42655120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2434801E-02 (-0.1570659E-03) number of electron 49.9999909 magnetization augmentation part 2.0421919 magnetization Broyden mixing: rms(total) = 0.74311E-02 rms(broyden)= 0.74296E-02 rms(prec ) = 0.14455E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6355 3.2617 2.5682 1.9568 0.9254 1.0872 1.0872 1.0988 1.0988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2814.81669439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29356001 PAW double counting = 5687.22823360 -5625.76743732 entropy T*S EENTRO = 0.01624548 eigenvalues EBANDS = -565.46160787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42355929 eV energy without entropy = -90.43980477 energy(sigma->0) = -90.42897445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3086106E-02 (-0.1439259E-03) number of electron 49.9999909 magnetization augmentation part 2.0407531 magnetization Broyden mixing: rms(total) = 0.64992E-02 rms(broyden)= 0.64957E-02 rms(prec ) = 0.97836E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7083 4.3618 2.4204 2.4204 1.1462 1.1462 1.0673 0.8865 0.9631 0.9631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2816.21924983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32670843 PAW double counting = 5695.78425341 -5634.32380027 entropy T*S EENTRO = 0.01611761 eigenvalues EBANDS = -564.09481595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42664539 eV energy without entropy = -90.44276300 energy(sigma->0) = -90.43201793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1765560E-02 (-0.3408273E-04) number of electron 49.9999909 magnetization augmentation part 2.0397619 magnetization Broyden mixing: rms(total) = 0.52877E-02 rms(broyden)= 0.52867E-02 rms(prec ) = 0.75339E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7367 4.9242 2.5751 2.4482 1.0703 1.0703 1.2508 1.0685 1.0685 0.9456 0.9456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2816.75058509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34198962 PAW double counting = 5700.24325319 -5638.78531845 entropy T*S EENTRO = 0.01604210 eigenvalues EBANDS = -563.57793353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42841095 eV energy without entropy = -90.44445305 energy(sigma->0) = -90.43375832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1346184E-02 (-0.9859256E-04) number of electron 49.9999909 magnetization augmentation part 2.0419669 magnetization Broyden mixing: rms(total) = 0.36584E-02 rms(broyden)= 0.36527E-02 rms(prec ) = 0.51307E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8549 5.9644 2.9314 2.5806 1.7990 1.0180 1.0180 1.1216 1.1216 0.9941 0.9941 0.8613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2816.66207027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32678620 PAW double counting = 5694.14391084 -5632.68129161 entropy T*S EENTRO = 0.01603835 eigenvalues EBANDS = -563.65727185 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42975714 eV energy without entropy = -90.44579549 energy(sigma->0) = -90.43510326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.8034827E-03 (-0.1386486E-04) number of electron 49.9999909 magnetization augmentation part 2.0419605 magnetization Broyden mixing: rms(total) = 0.31008E-02 rms(broyden)= 0.31006E-02 rms(prec ) = 0.38833E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8685 6.4622 3.0489 2.3292 2.3292 1.0281 1.0281 1.1344 1.1344 1.0284 1.0284 0.9934 0.8779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2816.71389449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32494157 PAW double counting = 5695.14002593 -5633.67799224 entropy T*S EENTRO = 0.01605086 eigenvalues EBANDS = -563.60383345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43056062 eV energy without entropy = -90.44661148 energy(sigma->0) = -90.43591091 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2948460E-03 (-0.8988213E-05) number of electron 49.9999909 magnetization augmentation part 2.0418006 magnetization Broyden mixing: rms(total) = 0.14563E-02 rms(broyden)= 0.14554E-02 rms(prec ) = 0.18829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9407 6.9390 3.5053 2.4534 2.4534 1.7042 1.0565 1.0565 1.1409 1.1409 1.0100 1.0100 0.8798 0.8798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2816.66555147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32105593 PAW double counting = 5695.59358789 -5634.13095896 entropy T*S EENTRO = 0.01603416 eigenvalues EBANDS = -563.64916422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43085547 eV energy without entropy = -90.44688963 energy(sigma->0) = -90.43620019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1746716E-03 (-0.6540963E-05) number of electron 49.9999909 magnetization augmentation part 2.0411460 magnetization Broyden mixing: rms(total) = 0.83416E-03 rms(broyden)= 0.83281E-03 rms(prec ) = 0.10428E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9279 7.2283 4.0244 2.6483 2.2001 1.7459 1.0410 1.0410 1.1178 1.1178 1.0985 1.0985 0.9779 0.8255 0.8255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2816.72229012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32516374 PAW double counting = 5698.90596638 -5637.44435234 entropy T*S EENTRO = 0.01602015 eigenvalues EBANDS = -563.59567916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43103014 eV energy without entropy = -90.44705029 energy(sigma->0) = -90.43637019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2561505E-04 (-0.5453250E-06) number of electron 49.9999909 magnetization augmentation part 2.0411465 magnetization Broyden mixing: rms(total) = 0.86514E-03 rms(broyden)= 0.86504E-03 rms(prec ) = 0.10527E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9259 7.4674 4.0638 2.6181 2.1205 2.1205 1.0817 1.0817 1.1730 1.1730 1.1986 1.1986 0.9930 0.8874 0.8553 0.8553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2816.71928916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32500973 PAW double counting = 5698.58752847 -5637.12598121 entropy T*S EENTRO = 0.01603039 eigenvalues EBANDS = -563.59849518 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43105575 eV energy without entropy = -90.44708614 energy(sigma->0) = -90.43639922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3911574E-04 (-0.7114695E-06) number of electron 49.9999909 magnetization augmentation part 2.0411728 magnetization Broyden mixing: rms(total) = 0.62707E-03 rms(broyden)= 0.62698E-03 rms(prec ) = 0.79631E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9326 7.5751 4.3680 2.7287 2.7287 2.1349 1.0692 1.0692 1.3481 1.0740 1.0740 1.1294 1.1294 0.8963 0.8963 0.9056 0.7952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2816.71445490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32510495 PAW double counting = 5697.49256256 -5636.03111149 entropy T*S EENTRO = 0.01603977 eigenvalues EBANDS = -563.60337696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43109487 eV energy without entropy = -90.44713464 energy(sigma->0) = -90.43644146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1169642E-04 (-0.4877230E-06) number of electron 49.9999909 magnetization augmentation part 2.0412524 magnetization Broyden mixing: rms(total) = 0.26255E-03 rms(broyden)= 0.26236E-03 rms(prec ) = 0.33167E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9257 7.6364 4.6529 2.7993 2.7169 2.1177 1.6468 1.1485 1.1485 1.0683 1.0683 1.1264 1.1264 0.9647 0.9647 0.8902 0.8902 0.7716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2816.69959068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32429476 PAW double counting = 5696.98429151 -5635.52262541 entropy T*S EENTRO = 0.01603307 eigenvalues EBANDS = -563.61765100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43110657 eV energy without entropy = -90.44713963 energy(sigma->0) = -90.43645092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2502052E-05 (-0.3807205E-06) number of electron 49.9999909 magnetization augmentation part 2.0412524 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 847.44899001 -Hartree energ DENC = -2816.69426980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32390504 PAW double counting = 5696.94459023 -5635.48281162 entropy T*S EENTRO = 0.01602697 eigenvalues EBANDS = -563.62269109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43110907 eV energy without entropy = -90.44713604 energy(sigma->0) = -90.43645139 -------------------------------------------------------------------------------------------------------- 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 -79.6708 2 -79.7378 3 -79.6667 4 -79.5954 5 -93.1212 6 -93.1245 7 -92.9849 8 -92.9074 9 -39.6319 10 -39.6234 11 -39.6630 12 -39.6335 13 -39.6410 14 -39.5720 15 -39.7926 16 -39.8410 17 -39.9466 18 -43.8957 E-fermi : -5.7953 XC(G=0): -2.6582 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1895 2.00000 2 -23.9968 2.00000 3 -23.6753 2.00000 4 -23.3364 2.00000 5 -14.0971 2.00000 6 -13.4310 2.00000 7 -12.6370 2.00000 8 -11.6020 2.00000 9 -10.5979 2.00000 10 -9.7302 2.00000 11 -9.4504 2.00000 12 -9.2587 2.00000 13 -9.0244 2.00000 14 -8.5968 2.00000 15 -8.4612 2.00000 16 -8.2178 2.00000 17 -7.9203 2.00000 18 -7.7458 2.00000 19 -7.1241 2.00000 20 -6.9114 2.00000 21 -6.7354 2.00000 22 -6.5702 2.00000 23 -6.3240 2.00119 24 -6.2086 2.01283 25 -5.9579 1.98668 26 -0.0206 0.00000 27 0.0376 0.00000 28 0.5344 0.00000 29 0.6454 0.00000 30 0.7178 0.00000 31 1.0886 0.00000 32 1.3675 0.00000 33 1.4885 0.00000 34 1.6235 0.00000 35 1.6455 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1900 2.00000 2 -23.9974 2.00000 3 -23.6757 2.00000 4 -23.3369 2.00000 5 -14.0973 2.00000 6 -13.4313 2.00000 7 -12.6375 2.00000 8 -11.6023 2.00000 9 -10.5975 2.00000 10 -9.7300 2.00000 11 -9.4529 2.00000 12 -9.2592 2.00000 13 -9.0242 2.00000 14 -8.5973 2.00000 15 -8.4611 2.00000 16 -8.2176 2.00000 17 -7.9214 2.00000 18 -7.7464 2.00000 19 -7.1264 2.00000 20 -6.9132 2.00000 21 -6.7361 2.00000 22 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0.188E+02 0.983E+01 0.241E+02 -.156E-02 0.106E-02 0.124E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66081 2.48942 4.75947 0.051219 0.051270 -0.034300 5.54973 4.76062 3.57839 0.006386 0.088137 -0.004071 3.27737 3.78692 6.66654 -0.034293 -0.019454 -0.002141 2.67701 6.43731 6.26860 -0.099921 -0.107755 0.052155 3.27506 2.50630 5.64084 -0.027356 -0.040153 -0.020640 5.98131 3.34300 4.28066 -0.016479 -0.050104 0.041459 2.58327 5.14192 7.29534 0.055587 0.072603 -0.070899 5.35579 6.39360 3.67088 -0.035477 -0.063250 -0.020095 3.23675 1.24770 6.43905 -0.005546 0.061232 -0.032093 2.11364 2.59964 4.70517 0.053413 -0.003577 0.050160 6.68729 2.52821 3.25864 -0.013769 -0.004032 0.034212 6.83566 3.63788 5.46851 -0.007090 -0.022480 -0.021064 1.12457 4.92289 7.49938 0.066005 0.020932 -0.015707 3.32295 5.40575 8.55952 -0.035852 0.023795 0.031635 3.95126 6.72599 3.29885 0.033446 0.036969 -0.016820 6.31761 7.06358 2.74996 -0.014520 -0.001058 0.011891 5.61325 6.88038 5.07009 -0.024420 -0.031268 -0.024368 3.53752 6.85407 6.10070 0.048666 -0.011807 0.040687 ----------------------------------------------------------------------------------- total drift: 0.011459 0.005559 0.021953 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4311090677 eV energy without entropy= -90.4471360384 energy(sigma->0) = -90.43645139 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.974 0.005 4.215 2 1.233 2.976 0.005 4.214 3 1.235 2.976 0.004 4.216 4 1.245 2.945 0.010 4.200 5 0.670 0.955 0.307 1.932 6 0.670 0.956 0.308 1.934 7 0.674 0.958 0.298 1.930 8 0.686 0.976 0.204 1.866 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.14 26.03 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 162.184 User time (sec): 161.227 System time (sec): 0.956 Elapsed time (sec): 162.702 Maximum memory used (kb): 892384. Average memory used (kb): N/A Minor page faults: 176223 Major page faults: 0 Voluntary context switches: 5393