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 10:05:11 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 0.268 0.489- 6 1.64 5 1.64 2 0.591 0.496 0.548- 6 1.65 8 1.66 3 0.237 0.352 0.629- 7 1.65 5 1.67 4 0.334 0.573 0.526- 7 1.64 8 1.75 5 0.321 0.229 0.554- 9 1.48 10 1.49 1 1.64 3 1.67 6 0.608 0.348 0.477- 11 1.48 12 1.48 1 1.64 2 1.65 7 0.268 0.511 0.663- 14 1.47 13 1.49 4 1.64 3 1.65 8 0.496 0.611 0.473- 16 1.47 17 1.52 2 1.66 4 1.75 9 0.344 0.133 0.664- 5 1.48 10 0.240 0.172 0.444- 5 1.49 11 0.634 0.375 0.334- 6 1.48 12 0.717 0.275 0.545- 6 1.48 13 0.144 0.575 0.716- 7 1.49 14 0.377 0.533 0.760- 7 1.47 15 0.413 0.771 0.471- 16 0.473 0.595 0.328- 8 1.47 17 0.600 0.722 0.469- 8 1.52 18 0.348 0.733 0.442- 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) 0.465750420 0.267801430 0.488508660 0.590550960 0.496399680 0.548160730 0.236817310 0.352341820 0.629254620 0.333566310 0.573459650 0.525610890 0.320957710 0.229081500 0.554275850 0.607753190 0.348271640 0.476875630 0.268364680 0.510910350 0.662985180 0.495747770 0.610678510 0.472945960 0.344105270 0.132949300 0.664469820 0.239836910 0.171553110 0.443975100 0.634030280 0.374563930 0.333615000 0.716703240 0.274605870 0.545244200 0.144488290 0.575104250 0.715751060 0.377388740 0.533457700 0.759504310 0.413467980 0.770963800 0.471254920 0.473051000 0.595134310 0.328258140 0.599750440 0.721773090 0.468820610 0.347755640 0.733468340 0.441547740 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) 0.46575042 0.26780143 0.48850866 0.59055096 0.49639968 0.54816073 0.23681731 0.35234182 0.62925462 0.33356631 0.57345965 0.52561089 0.32095771 0.22908150 0.55427585 0.60775319 0.34827164 0.47687563 0.26836468 0.51091035 0.66298518 0.49574777 0.61067851 0.47294596 0.34410527 0.13294930 0.66446982 0.23983691 0.17155311 0.44397510 0.63403028 0.37456393 0.33361500 0.71670324 0.27460587 0.54524420 0.14448829 0.57510425 0.71575106 0.37738874 0.53345770 0.75950431 0.41346798 0.77096380 0.47125492 0.47305100 0.59513431 0.32825814 0.59975044 0.72177309 0.46882061 0.34775564 0.73346834 0.44154774 position of ions in cartesian coordinates (Angst): 4.65750420 2.67801430 4.88508660 5.90550960 4.96399680 5.48160730 2.36817310 3.52341820 6.29254620 3.33566310 5.73459650 5.25610890 3.20957710 2.29081500 5.54275850 6.07753190 3.48271640 4.76875630 2.68364680 5.10910350 6.62985180 4.95747770 6.10678510 4.72945960 3.44105270 1.32949300 6.64469820 2.39836910 1.71553110 4.43975100 6.34030280 3.74563930 3.33615000 7.16703240 2.74605870 5.45244200 1.44488290 5.75104250 7.15751060 3.77388740 5.33457700 7.59504310 4.13467980 7.70963800 4.71254920 4.73051000 5.95134310 3.28258140 5.99750440 7.21773090 4.68820610 3.47755640 7.33468340 4.41547740 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1346 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 : 632 total energy-change (2. order) : 0.3755812E+03 (-0.1433136E+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 = 1200.58484169 -Hartree energ DENC = -2991.78310904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85772400 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00037038 eigenvalues EBANDS = -266.80340853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.58123649 eV energy without entropy = 375.58086611 energy(sigma->0) = 375.58111303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3701384E+03 (-0.3576636E+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 = 1200.58484169 -Hartree energ DENC = -2991.78310904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85772400 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144950 eigenvalues EBANDS = -636.94291453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.44280961 eV energy without entropy = 5.44136011 energy(sigma->0) = 5.44232644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9966408E+02 (-0.9925443E+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 = 1200.58484169 -Hartree energ DENC = -2991.78310904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85772400 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02731724 eigenvalues EBANDS = -736.63285847 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.22126659 eV energy without entropy = -94.24858383 energy(sigma->0) = -94.23037234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4790851E+01 (-0.4771192E+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 = 1200.58484169 -Hartree energ DENC = -2991.78310904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85772400 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02379352 eigenvalues EBANDS = -741.42018582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.01211766 eV energy without entropy = -99.03591118 energy(sigma->0) = -99.02004883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9760058E-01 (-0.9754567E-01) number of electron 49.9999957 magnetization augmentation part 2.6628626 magnetization Broyden mixing: rms(total) = 0.22251E+01 rms(broyden)= 0.22242E+01 rms(prec ) = 0.27280E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -2991.78310904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.85772400 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02379546 eigenvalues EBANDS = -741.51778834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.10971824 eV energy without entropy = -99.13351370 energy(sigma->0) = -99.11765006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8401584E+01 (-0.2974073E+01) number of electron 49.9999963 magnetization augmentation part 2.0876974 magnetization Broyden mixing: rms(total) = 0.11614E+01 rms(broyden)= 0.11610E+01 rms(prec ) = 0.12955E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1787 1.1787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3092.93217830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.44474745 PAW double counting = 3112.61642829 -3050.93309066 entropy T*S EENTRO = 0.01533406 eigenvalues EBANDS = -637.13936830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70813458 eV energy without entropy = -90.72346864 energy(sigma->0) = -90.71324593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8373999E+00 (-0.1677643E+00) number of electron 49.9999963 magnetization augmentation part 2.0071183 magnetization Broyden mixing: rms(total) = 0.48227E+00 rms(broyden)= 0.48220E+00 rms(prec ) = 0.59031E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2825 1.1123 1.4528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3118.99687753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.43265543 PAW double counting = 4735.54908009 -4673.94284366 entropy T*S EENTRO = 0.01669435 eigenvalues EBANDS = -612.14943627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.87073470 eV energy without entropy = -89.88742906 energy(sigma->0) = -89.87629949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3960980E+00 (-0.5929315E-01) number of electron 49.9999963 magnetization augmentation part 2.0308132 magnetization Broyden mixing: rms(total) = 0.15855E+00 rms(broyden)= 0.15853E+00 rms(prec ) = 0.22288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4646 2.1820 1.1059 1.1059 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3135.81166239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.69290650 PAW double counting = 5503.81026462 -5442.19341994 entropy T*S EENTRO = 0.01858241 eigenvalues EBANDS = -596.21130079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47463670 eV energy without entropy = -89.49321912 energy(sigma->0) = -89.48083084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8945600E-01 (-0.1268838E-01) number of electron 49.9999964 magnetization augmentation part 2.0309544 magnetization Broyden mixing: rms(total) = 0.44050E-01 rms(broyden)= 0.44030E-01 rms(prec ) = 0.90377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5086 2.3573 1.0827 1.0827 1.5119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3152.40518215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66622994 PAW double counting = 5787.79985219 -5726.23464202 entropy T*S EENTRO = 0.01838018 eigenvalues EBANDS = -580.44981172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.38518070 eV energy without entropy = -89.40356088 energy(sigma->0) = -89.39130743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1071456E-01 (-0.3888941E-02) number of electron 49.9999964 magnetization augmentation part 2.0216250 magnetization Broyden mixing: rms(total) = 0.30193E-01 rms(broyden)= 0.30183E-01 rms(prec ) = 0.57034E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6476 2.4993 2.4993 0.9509 1.1444 1.1444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3161.38784424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01145701 PAW double counting = 5804.26793586 -5742.71305446 entropy T*S EENTRO = 0.01819983 eigenvalues EBANDS = -571.79115302 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37446614 eV energy without entropy = -89.39266597 energy(sigma->0) = -89.38053275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3451858E-02 (-0.1049225E-02) number of electron 49.9999964 magnetization augmentation part 2.0276962 magnetization Broyden mixing: rms(total) = 0.15981E-01 rms(broyden)= 0.15972E-01 rms(prec ) = 0.32654E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5527 2.6720 2.1744 1.0287 1.1596 1.1407 1.1407 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3164.31526246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.99027104 PAW double counting = 5723.49585603 -5661.89960561 entropy T*S EENTRO = 0.01875202 eigenvalues EBANDS = -568.88792190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37791800 eV energy without entropy = -89.39667002 energy(sigma->0) = -89.38416867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1770063E-02 (-0.2863211E-03) number of electron 49.9999964 magnetization augmentation part 2.0249426 magnetization Broyden mixing: rms(total) = 0.92430E-02 rms(broyden)= 0.92403E-02 rms(prec ) = 0.22203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6524 3.1071 2.4520 1.8239 1.1125 1.1125 0.9368 1.0224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3166.75709224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08374956 PAW double counting = 5745.98695279 -5684.39521808 entropy T*S EENTRO = 0.01856610 eigenvalues EBANDS = -566.53663906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.37968806 eV energy without entropy = -89.39825416 energy(sigma->0) = -89.38587676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.4551611E-02 (-0.2777297E-03) number of electron 49.9999964 magnetization augmentation part 2.0264204 magnetization Broyden mixing: rms(total) = 0.87641E-02 rms(broyden)= 0.87600E-02 rms(prec ) = 0.14567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6461 3.3218 2.3133 2.3133 0.9366 1.1298 1.1298 1.0119 1.0119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3168.50257550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08056087 PAW double counting = 5729.98979523 -5668.38414542 entropy T*S EENTRO = 0.01855108 eigenvalues EBANDS = -564.80641881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.38423967 eV energy without entropy = -89.40279076 energy(sigma->0) = -89.39042337 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.2377929E-02 (-0.8343041E-04) number of electron 49.9999964 magnetization augmentation part 2.0256458 magnetization Broyden mixing: rms(total) = 0.35032E-02 rms(broyden)= 0.35004E-02 rms(prec ) = 0.80577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7487 4.5773 2.6003 2.2145 0.8956 1.0084 1.1363 1.1363 1.0848 1.0848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3169.25495154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09704669 PAW double counting = 5735.43669766 -5673.83371720 entropy T*S EENTRO = 0.01873931 eigenvalues EBANDS = -564.07042540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.38661760 eV energy without entropy = -89.40535691 energy(sigma->0) = -89.39286404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3001050E-02 (-0.5511677E-04) number of electron 49.9999964 magnetization augmentation part 2.0250955 magnetization Broyden mixing: rms(total) = 0.36067E-02 rms(broyden)= 0.36047E-02 rms(prec ) = 0.58771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8388 5.6832 2.7227 2.2758 1.6793 1.1064 1.1064 0.9121 0.9121 0.9949 0.9949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3169.76786034 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09777164 PAW double counting = 5737.29132917 -5675.68918852 entropy T*S EENTRO = 0.01874098 eigenvalues EBANDS = -563.56040446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.38961865 eV energy without entropy = -89.40835963 energy(sigma->0) = -89.39586564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.1957538E-02 (-0.2083279E-04) number of electron 49.9999964 magnetization augmentation part 2.0249736 magnetization Broyden mixing: rms(total) = 0.19488E-02 rms(broyden)= 0.19483E-02 rms(prec ) = 0.31660E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9634 6.5958 3.1137 2.5032 1.9733 1.0541 1.0541 1.1444 1.1444 1.1437 0.9180 0.9522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3169.88855670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09509028 PAW double counting = 5740.34064747 -5678.73920452 entropy T*S EENTRO = 0.01868340 eigenvalues EBANDS = -563.43822901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.39157619 eV energy without entropy = -89.41025960 energy(sigma->0) = -89.39780399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1192512E-02 (-0.2712654E-04) number of electron 49.9999964 magnetization augmentation part 2.0256949 magnetization Broyden mixing: rms(total) = 0.20891E-02 rms(broyden)= 0.20877E-02 rms(prec ) = 0.27333E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0383 7.1052 3.7439 2.5995 2.1434 1.6810 1.0616 1.0616 1.1184 1.1184 0.8996 0.9638 0.9638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3169.80868406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08726579 PAW double counting = 5739.11387244 -5677.51121269 entropy T*S EENTRO = 0.01866124 eigenvalues EBANDS = -563.51266431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.39276870 eV energy without entropy = -89.41142994 energy(sigma->0) = -89.39898912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3067654E-03 (-0.5498915E-05) number of electron 49.9999964 magnetization augmentation part 2.0253787 magnetization Broyden mixing: rms(total) = 0.68357E-03 rms(broyden)= 0.68285E-03 rms(prec ) = 0.89426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9881 7.2693 3.9472 2.6026 2.1908 1.6691 1.0835 1.0835 1.0867 1.0867 1.0394 1.0394 0.9314 0.8156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3169.81860784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08810056 PAW double counting = 5738.84178080 -5677.23957924 entropy T*S EENTRO = 0.01869389 eigenvalues EBANDS = -563.50345652 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.39307547 eV energy without entropy = -89.41176936 energy(sigma->0) = -89.39930676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.6797945E-04 (-0.1828174E-05) number of electron 49.9999964 magnetization augmentation part 2.0254008 magnetization Broyden mixing: rms(total) = 0.28270E-03 rms(broyden)= 0.28202E-03 rms(prec ) = 0.44691E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0298 7.6168 4.3286 2.5846 2.5846 1.7768 1.0828 1.0828 1.1210 1.1210 1.1533 1.1533 0.9771 0.9771 0.8581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3169.80500629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08745056 PAW double counting = 5738.79527280 -5677.19277626 entropy T*S EENTRO = 0.01869827 eigenvalues EBANDS = -563.51677541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.39314345 eV energy without entropy = -89.41184172 energy(sigma->0) = -89.39937620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) :-0.7807045E-04 (-0.8981318E-06) number of electron 49.9999964 magnetization augmentation part 2.0253619 magnetization Broyden mixing: rms(total) = 0.32071E-03 rms(broyden)= 0.32061E-03 rms(prec ) = 0.42161E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0136 7.8425 4.4986 2.7482 2.6301 1.7425 1.5115 1.0828 1.0828 1.1335 1.1335 1.0345 1.0345 0.9282 0.9282 0.8730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3169.79091229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08709229 PAW double counting = 5738.44237287 -5676.83984294 entropy T*S EENTRO = 0.01869529 eigenvalues EBANDS = -563.53061961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.39322152 eV energy without entropy = -89.41191681 energy(sigma->0) = -89.39945328 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1612005E-04 (-0.1472054E-06) number of electron 49.9999964 magnetization augmentation part 2.0253517 magnetization Broyden mixing: rms(total) = 0.24730E-03 rms(broyden)= 0.24729E-03 rms(prec ) = 0.31643E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0552 7.9462 4.7808 2.7945 2.7945 1.9205 1.9205 1.1024 1.1024 1.2963 1.2963 1.1280 1.1280 0.9554 0.9554 0.9231 0.8388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3169.79140323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08715869 PAW double counting = 5738.46408203 -5676.86152401 entropy T*S EENTRO = 0.01869259 eigenvalues EBANDS = -563.53023658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.39323764 eV energy without entropy = -89.41193023 energy(sigma->0) = -89.39946850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 395 total energy-change (2. order) :-0.1370004E-04 (-0.3090705E-06) number of electron 49.9999964 magnetization augmentation part 2.0253579 magnetization Broyden mixing: rms(total) = 0.12348E-03 rms(broyden)= 0.12326E-03 rms(prec ) = 0.16011E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9913 7.9832 4.8473 3.0260 2.6297 2.0322 1.9113 1.1418 1.1418 1.0792 1.0792 1.1107 1.1107 1.0283 1.0283 0.8393 0.9503 0.9120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3169.79301278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08721054 PAW double counting = 5738.45328907 -5676.85072619 entropy T*S EENTRO = 0.01868876 eigenvalues EBANDS = -563.52869361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.39325134 eV energy without entropy = -89.41194009 energy(sigma->0) = -89.39948092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.6640785E-06 (-0.6138849E-07) number of electron 49.9999964 magnetization augmentation part 2.0253579 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1200.58484169 -Hartree energ DENC = -3169.79354024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08723893 PAW double counting = 5738.44156215 -5676.83902358 entropy T*S EENTRO = 0.01868923 eigenvalues EBANDS = -563.52817137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.39325200 eV energy without entropy = -89.41194123 energy(sigma->0) = -89.39948175 -------------------------------------------------------------------------------------------------------- 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 -79.7726 2 -79.5104 3 -79.5947 4 -79.3971 5 -93.1363 6 -93.0684 7 -93.0009 8 -93.3426 9 -39.5263 10 -39.7098 11 -39.6422 12 -39.7993 13 -39.8661 14 -39.5221 15 -41.6883 16 -39.4917 17 -39.6516 18 -41.7753 E-fermi : -5.5961 XC(G=0): -2.5430 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2540 2.00000 2 -23.6950 2.00000 3 -23.6292 2.00000 4 -23.0432 2.00000 5 -14.2234 2.00000 6 -13.5278 2.00000 7 -12.6607 2.00000 8 -11.4101 2.00000 9 -10.5952 2.00000 10 -10.1084 2.00000 11 -9.7669 2.00000 12 -9.4014 2.00000 13 -9.0607 2.00000 14 -8.6454 2.00000 15 -8.4828 2.00000 16 -8.1943 2.00000 17 -7.9042 2.00000 18 -7.7193 2.00000 19 -7.3088 2.00000 20 -7.0258 2.00000 21 -6.6794 2.00000 22 -6.4252 2.00000 23 -6.2770 2.00002 24 -5.9583 2.02801 25 -5.7525 1.97072 26 -0.3101 -0.00000 27 0.0718 0.00000 28 0.4411 0.00000 29 0.5092 0.00000 30 0.7715 0.00000 31 1.0274 0.00000 32 1.3486 0.00000 33 1.5754 0.00000 34 1.6874 0.00000 35 1.8401 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2545 2.00000 2 -23.6954 2.00000 3 -23.6296 2.00000 4 -23.0437 2.00000 5 -14.2235 2.00000 6 -13.5280 2.00000 7 -12.6610 2.00000 8 -11.4103 2.00000 9 -10.5953 2.00000 10 -10.1087 2.00000 11 -9.7674 2.00000 12 -9.3999 2.00000 13 -9.0658 2.00000 14 -8.6470 2.00000 15 -8.4832 2.00000 16 -8.1912 2.00000 17 -7.9052 2.00000 18 -7.7202 2.00000 19 -7.3089 2.00000 20 -7.0268 2.00000 21 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0.580E+01 0.655E+01 0.546E+01 -.342E-03 -.223E-03 -.108E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65750 2.67801 4.88509 -0.122711 -0.060483 0.006237 5.90551 4.96400 5.48161 -0.107612 -0.229771 -0.124091 2.36817 3.52342 6.29255 0.289297 -0.142392 -0.182212 3.33566 5.73460 5.25611 0.788477 -0.008451 0.258405 3.20958 2.29081 5.54276 -0.305279 0.008377 0.466341 6.07753 3.48272 4.76876 0.032298 0.060981 0.143119 2.68365 5.10910 6.62985 0.383585 -0.293034 -0.065964 4.95748 6.10679 4.72946 -0.337273 -0.495024 -0.362916 3.44105 1.32949 6.64470 0.054606 -0.246540 0.008546 2.39837 1.71553 4.43975 -0.108359 0.086113 0.025501 6.34030 3.74564 3.33615 0.111121 -0.217099 -0.186478 7.16703 2.74606 5.45244 0.006428 -0.054231 0.028749 1.44488 5.75104 7.15751 -0.030894 -0.037531 -0.374479 3.77389 5.33458 7.59504 0.096259 -0.264150 0.563246 4.13468 7.70964 4.71255 -1.096935 0.877188 -0.828176 4.73051 5.95134 3.28258 0.113679 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2.938 0.006 4.191 5 0.672 0.948 0.300 1.920 6 0.678 0.966 0.308 1.952 7 0.675 0.968 0.303 1.945 8 0.663 0.920 0.288 1.872 9 0.154 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.151 0.001 0.000 0.151 14 0.155 0.001 0.000 0.155 15 0.156 0.001 0.000 0.158 16 0.155 0.001 0.000 0.156 17 0.147 0.001 0.000 0.148 18 0.142 0.002 0.000 0.144 -------------------------------------------------- tot 9.18 15.63 1.22 26.02 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 158.699 User time (sec): 157.879 System time (sec): 0.820 Elapsed time (sec): 158.891 Maximum memory used (kb): 890768. Average memory used (kb): N/A Minor page faults: 171924 Major page faults: 0 Voluntary context switches: 2988