vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 23:55:48 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.237 0.477- 5 1.64 6 1.65 2 0.542 0.475 0.375- 6 1.64 8 1.65 3 0.330 0.375 0.662- 5 1.64 7 1.64 4 0.280 0.635 0.599- 18 0.97 7 1.66 5 0.330 0.244 0.565- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.595 0.331 0.431- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.266 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.66 8 0.530 0.639 0.380- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.323 0.122 0.650- 5 1.49 10 0.214 0.251 0.472- 5 1.49 11 0.666 0.260 0.322- 6 1.49 12 0.683 0.354 0.550- 6 1.49 13 0.121 0.496 0.737- 7 1.48 14 0.340 0.557 0.838- 7 1.49 15 0.388 0.679 0.357- 8 1.49 16 0.616 0.698 0.273- 8 1.49 17 0.577 0.691 0.512- 8 1.50 18 0.339 0.710 0.616- 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) 0.468191360 0.236637730 0.476620440 0.542030560 0.475026640 0.374638420 0.330461210 0.375336770 0.662406850 0.280441270 0.635275360 0.599318530 0.329690100 0.243909930 0.564604400 0.595329730 0.331112670 0.431454380 0.266453520 0.516968690 0.714750520 0.530075760 0.639275070 0.379837650 0.323434900 0.122353670 0.649883500 0.213587810 0.251127080 0.472000200 0.666237520 0.260179790 0.321663950 0.682684510 0.354266840 0.550117430 0.121388710 0.496210210 0.736963390 0.339632260 0.557445440 0.838230640 0.388020910 0.678637850 0.356919960 0.616075120 0.697729650 0.273441330 0.577058560 0.691003320 0.512347480 0.339292300 0.710021270 0.615858900 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) 0.46819136 0.23663773 0.47662044 0.54203056 0.47502664 0.37463842 0.33046121 0.37533677 0.66240685 0.28044127 0.63527536 0.59931853 0.32969010 0.24390993 0.56460440 0.59532973 0.33111267 0.43145438 0.26645352 0.51696869 0.71475052 0.53007576 0.63927507 0.37983765 0.32343490 0.12235367 0.64988350 0.21358781 0.25112708 0.47200020 0.66623752 0.26017979 0.32166395 0.68268451 0.35426684 0.55011743 0.12138871 0.49621021 0.73696339 0.33963226 0.55744544 0.83823064 0.38802091 0.67863785 0.35691996 0.61607512 0.69772965 0.27344133 0.57705856 0.69100332 0.51234748 0.33929230 0.71002127 0.61585890 position of ions in cartesian coordinates (Angst): 4.68191360 2.36637730 4.76620440 5.42030560 4.75026640 3.74638420 3.30461210 3.75336770 6.62406850 2.80441270 6.35275360 5.99318530 3.29690100 2.43909930 5.64604400 5.95329730 3.31112670 4.31454380 2.66453520 5.16968690 7.14750520 5.30075760 6.39275070 3.79837650 3.23434900 1.22353670 6.49883500 2.13587810 2.51127080 4.72000200 6.66237520 2.60179790 3.21663950 6.82684510 3.54266840 5.50117430 1.21388710 4.96210210 7.36963390 3.39632260 5.57445440 8.38230640 3.88020910 6.78637850 3.56919960 6.16075120 6.97729650 2.73441330 5.77058560 6.91003320 5.12347480 3.39292300 7.10021270 6.15858900 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1336 Maximum index for augmentation-charges 4061 (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) : 0.3681489E+03 (-0.1429694E+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 = 909.37693652 -Hartree energ DENC = -2703.42316691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92485065 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00281129 eigenvalues EBANDS = -270.45176713 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.14885982 eV energy without entropy = 368.15167112 energy(sigma->0) = 368.14979692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3634904E+03 (-0.3488084E+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 = 909.37693652 -Hartree energ DENC = -2703.42316691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92485065 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00447181 eigenvalues EBANDS = -633.94942177 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.65848828 eV energy without entropy = 4.65401648 energy(sigma->0) = 4.65699768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003634E+03 (-0.1000308E+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 = 909.37693652 -Hartree energ DENC = -2703.42316691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92485065 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01825949 eigenvalues EBANDS = -734.32656526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.70486752 eV energy without entropy = -95.72312701 energy(sigma->0) = -95.71095402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4477473E+01 (-0.4467346E+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 = 909.37693652 -Hartree energ DENC = -2703.42316691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92485065 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02564684 eigenvalues EBANDS = -738.81142597 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18234089 eV energy without entropy = -100.20798773 energy(sigma->0) = -100.19088983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8709387E-01 (-0.8704954E-01) number of electron 49.9999967 magnetization augmentation part 2.6734732 magnetization Broyden mixing: rms(total) = 0.22237E+01 rms(broyden)= 0.22227E+01 rms(prec ) = 0.27343E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2703.42316691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92485065 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02519028 eigenvalues EBANDS = -738.89806328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26943476 eV energy without entropy = -100.29462503 energy(sigma->0) = -100.27783152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8613847E+01 (-0.3099508E+01) number of electron 49.9999975 magnetization augmentation part 2.1121055 magnetization Broyden mixing: rms(total) = 0.11699E+01 rms(broyden)= 0.11695E+01 rms(prec ) = 0.13040E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1688 1.1688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2806.49925002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66938265 PAW double counting = 3106.02233886 -3044.43796287 entropy T*S EENTRO = 0.02026430 eigenvalues EBANDS = -632.44244856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65558792 eV energy without entropy = -91.67585222 energy(sigma->0) = -91.66234269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8240968E+00 (-0.1825184E+00) number of electron 49.9999976 magnetization augmentation part 2.0241259 magnetization Broyden mixing: rms(total) = 0.48356E+00 rms(broyden)= 0.48350E+00 rms(prec ) = 0.59129E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2604 1.1397 1.3810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2832.91211024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.76188284 PAW double counting = 4736.12054759 -4674.65320253 entropy T*S EENTRO = 0.01898612 eigenvalues EBANDS = -607.17968266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83149116 eV energy without entropy = -90.85047728 energy(sigma->0) = -90.83781987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3880449E+00 (-0.5597780E-01) number of electron 49.9999975 magnetization augmentation part 2.0472733 magnetization Broyden mixing: rms(total) = 0.16894E+00 rms(broyden)= 0.16893E+00 rms(prec ) = 0.23145E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.2035 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2848.03543872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.99686551 PAW double counting = 5444.89253669 -5383.42777110 entropy T*S EENTRO = 0.01794112 eigenvalues EBANDS = -592.89966752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44344630 eV energy without entropy = -90.46138742 energy(sigma->0) = -90.44942667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9064503E-01 (-0.1395439E-01) number of electron 49.9999975 magnetization augmentation part 2.0506575 magnetization Broyden mixing: rms(total) = 0.43279E-01 rms(broyden)= 0.43256E-01 rms(prec ) = 0.87317E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5133 2.3698 1.1075 1.1075 1.4684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2864.36930039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03805433 PAW double counting = 5753.74303770 -5692.33467846 entropy T*S EENTRO = 0.01770299 eigenvalues EBANDS = -577.45970515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35280127 eV energy without entropy = -90.37050426 energy(sigma->0) = -90.35870227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6514329E-02 (-0.4742038E-02) number of electron 49.9999975 magnetization augmentation part 2.0397156 magnetization Broyden mixing: rms(total) = 0.32202E-01 rms(broyden)= 0.32188E-01 rms(prec ) = 0.55212E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5454 2.2920 2.2920 0.9093 1.1169 1.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2873.34877339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41028606 PAW double counting = 5787.87660351 -5726.48206818 entropy T*S EENTRO = 0.01737635 eigenvalues EBANDS = -568.83179900 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34628694 eV energy without entropy = -90.36366330 energy(sigma->0) = -90.35207906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3712694E-02 (-0.7249761E-03) number of electron 49.9999975 magnetization augmentation part 2.0419613 magnetization Broyden mixing: rms(total) = 0.14631E-01 rms(broyden)= 0.14629E-01 rms(prec ) = 0.33336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5524 2.6966 1.9481 1.0382 1.1678 1.2318 1.2318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2874.56701667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36691519 PAW double counting = 5735.08507650 -5673.65730861 entropy T*S EENTRO = 0.01728728 eigenvalues EBANDS = -567.60704103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34999964 eV energy without entropy = -90.36728692 energy(sigma->0) = -90.35576206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.3431986E-02 (-0.7172845E-03) number of electron 49.9999975 magnetization augmentation part 2.0462450 magnetization Broyden mixing: rms(total) = 0.13138E-01 rms(broyden)= 0.13128E-01 rms(prec ) = 0.23521E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 2.7029 2.5906 0.9547 1.1402 1.1402 1.0961 1.0961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2877.02612643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43633385 PAW double counting = 5732.99408334 -5671.55284971 entropy T*S EENTRO = 0.01728901 eigenvalues EBANDS = -565.23424940 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35343162 eV energy without entropy = -90.37072064 energy(sigma->0) = -90.35919463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.2708198E-02 (-0.1448779E-03) number of electron 49.9999975 magnetization augmentation part 2.0452781 magnetization Broyden mixing: rms(total) = 0.78784E-02 rms(broyden)= 0.78774E-02 rms(prec ) = 0.15147E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6754 3.4621 2.5239 2.1383 0.9326 1.0907 1.0907 1.0825 1.0825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2877.84118358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41792455 PAW double counting = 5713.26630429 -5651.82135453 entropy T*S EENTRO = 0.01719350 eigenvalues EBANDS = -564.40711176 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35613982 eV energy without entropy = -90.37333332 energy(sigma->0) = -90.36187099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3116199E-02 (-0.1380782E-03) number of electron 49.9999975 magnetization augmentation part 2.0438461 magnetization Broyden mixing: rms(total) = 0.56430E-02 rms(broyden)= 0.56401E-02 rms(prec ) = 0.91468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7180 4.3856 2.4308 2.4308 1.1400 1.1400 1.0481 0.8821 1.0022 1.0022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2879.37390027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45709831 PAW double counting = 5725.70550876 -5664.26138928 entropy T*S EENTRO = 0.01708218 eigenvalues EBANDS = -562.91574344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35925602 eV energy without entropy = -90.37633820 energy(sigma->0) = -90.36495008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2379594E-02 (-0.3957460E-04) number of electron 49.9999975 magnetization augmentation part 2.0428834 magnetization Broyden mixing: rms(total) = 0.42211E-02 rms(broyden)= 0.42199E-02 rms(prec ) = 0.63163E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8033 5.3541 2.7040 2.2691 1.5580 1.0702 1.0702 1.0906 1.0906 0.9128 0.9128 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2879.89124389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46996708 PAW double counting = 5730.42854292 -5668.98764195 entropy T*S EENTRO = 0.01708650 eigenvalues EBANDS = -562.41043399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36163561 eV energy without entropy = -90.37872211 energy(sigma->0) = -90.36733111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1432159E-02 (-0.6182350E-04) number of electron 49.9999975 magnetization augmentation part 2.0446198 magnetization Broyden mixing: rms(total) = 0.32006E-02 rms(broyden)= 0.31970E-02 rms(prec ) = 0.45074E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8966 5.9068 3.0040 2.6593 1.8543 1.0426 1.0426 1.2444 1.1516 1.1516 0.9115 0.8934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2879.79239364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45339204 PAW double counting = 5723.98196751 -5662.53693750 entropy T*S EENTRO = 0.01709731 eigenvalues EBANDS = -562.49828120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36306777 eV energy without entropy = -90.38016508 energy(sigma->0) = -90.36876688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.8760241E-03 (-0.1858867E-04) number of electron 49.9999975 magnetization augmentation part 2.0446062 magnetization Broyden mixing: rms(total) = 0.17210E-02 rms(broyden)= 0.17203E-02 rms(prec ) = 0.22162E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8772 6.5088 3.1513 2.5396 2.0616 1.0308 1.0308 1.1349 1.1349 1.2109 0.9120 0.9120 0.8995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2879.87510227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45427414 PAW double counting = 5726.69531089 -5665.25062295 entropy T*S EENTRO = 0.01706590 eigenvalues EBANDS = -562.41695722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36394380 eV energy without entropy = -90.38100970 energy(sigma->0) = -90.36963243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1383551E-03 (-0.3568931E-05) number of electron 49.9999975 magnetization augmentation part 2.0444427 magnetization Broyden mixing: rms(total) = 0.99431E-03 rms(broyden)= 0.99397E-03 rms(prec ) = 0.13417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9046 6.7140 3.3601 2.4727 2.4727 1.5644 1.0084 1.0084 1.1140 1.1140 1.0673 1.0673 0.8982 0.8982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2879.84995594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45287457 PAW double counting = 5726.63115199 -5665.18646842 entropy T*S EENTRO = 0.01706715 eigenvalues EBANDS = -562.44083921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36408215 eV energy without entropy = -90.38114930 energy(sigma->0) = -90.36977120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 537 total energy-change (2. order) :-0.1908032E-03 (-0.3211768E-05) number of electron 49.9999975 magnetization augmentation part 2.0441649 magnetization Broyden mixing: rms(total) = 0.39376E-03 rms(broyden)= 0.39312E-03 rms(prec ) = 0.57943E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9402 7.3688 4.0850 2.6537 2.3127 1.7010 1.0137 1.0137 1.1106 1.1106 1.0639 1.0639 0.9545 0.8557 0.8557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2879.84645569 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45297413 PAW double counting = 5727.61932930 -5666.17488778 entropy T*S EENTRO = 0.01705873 eigenvalues EBANDS = -562.44437936 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36427296 eV energy without entropy = -90.38133168 energy(sigma->0) = -90.36995920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.3901867E-04 (-0.3229349E-06) number of electron 49.9999975 magnetization augmentation part 2.0441127 magnetization Broyden mixing: rms(total) = 0.42750E-03 rms(broyden)= 0.42744E-03 rms(prec ) = 0.56272E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9683 7.5547 4.1769 2.6190 2.2117 2.2117 1.0358 1.0358 1.1937 1.1937 1.2160 1.2160 1.0453 0.9159 0.9488 0.9488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2879.84450215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45308111 PAW double counting = 5727.82419136 -5666.37986816 entropy T*S EENTRO = 0.01706043 eigenvalues EBANDS = -562.44636228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36431197 eV energy without entropy = -90.38137240 energy(sigma->0) = -90.36999878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.4833892E-04 (-0.6628875E-06) number of electron 49.9999975 magnetization augmentation part 2.0441004 magnetization Broyden mixing: rms(total) = 0.20313E-03 rms(broyden)= 0.20302E-03 rms(prec ) = 0.26873E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9817 7.7595 4.6300 2.7020 2.7020 2.2102 1.6312 1.0247 1.0247 1.1327 1.1327 1.0932 1.0932 0.9260 0.9260 0.8599 0.8599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2879.83677652 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45297638 PAW double counting = 5727.21797475 -5665.77372603 entropy T*S EENTRO = 0.01706709 eigenvalues EBANDS = -562.45396369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36436031 eV energy without entropy = -90.38142740 energy(sigma->0) = -90.37004934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1000016E-04 (-0.3387797E-06) number of electron 49.9999975 magnetization augmentation part 2.0441885 magnetization Broyden mixing: rms(total) = 0.21283E-03 rms(broyden)= 0.21270E-03 rms(prec ) = 0.26836E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9435 7.8038 4.7842 2.7782 2.7782 2.1381 1.7818 1.0609 1.0609 1.0570 1.0570 1.0793 1.0793 0.9660 0.9660 0.9044 0.9044 0.8398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2879.82480924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45230056 PAW double counting = 5726.89198495 -5665.44758876 entropy T*S EENTRO = 0.01706534 eigenvalues EBANDS = -562.46541087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36437031 eV energy without entropy = -90.38143566 energy(sigma->0) = -90.37005876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 525 total energy-change (2. order) :-0.1748332E-05 (-0.6031964E-07) number of electron 49.9999975 magnetization augmentation part 2.0441885 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.37693652 -Hartree energ DENC = -2879.82474889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45226419 PAW double counting = 5726.90079131 -5665.45639956 entropy T*S EENTRO = 0.01706250 eigenvalues EBANDS = -562.46542933 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36437206 eV energy without entropy = -90.38143456 energy(sigma->0) = -90.37005956 -------------------------------------------------------------------------------------------------------- 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 -79.6386 2 -79.6289 3 -79.7053 4 -79.6579 5 -93.1081 6 -93.0724 7 -93.0306 8 -92.6979 9 -39.6718 10 -39.6413 11 -39.6291 12 -39.5949 13 -39.5995 14 -39.6975 15 -39.5673 16 -39.6092 17 -39.7333 18 -44.0674 E-fermi : -5.7449 XC(G=0): -2.6454 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2440 2.00000 2 -24.0011 2.00000 3 -23.6597 2.00000 4 -23.3298 2.00000 5 -14.0561 2.00000 6 -13.4366 2.00000 7 -12.5600 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0.132E+02 0.243E+02 0.341E+02 -.425E-04 0.629E-03 0.163E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68191 2.36638 4.76620 0.040277 0.039493 -0.008703 5.42031 4.75027 3.74638 0.015857 0.032751 -0.024648 3.30461 3.75337 6.62407 0.089756 0.046557 0.054872 2.80441 6.35275 5.99319 -0.192928 -0.231897 0.122981 3.29690 2.43910 5.64604 -0.014540 -0.057682 -0.023586 5.95330 3.31113 4.31454 -0.042713 0.001943 0.018392 2.66454 5.16969 7.14751 -0.028214 0.146999 -0.052658 5.30076 6.39275 3.79838 -0.087842 -0.031782 -0.064604 3.23435 1.22354 6.49884 0.016881 -0.033223 0.002631 2.13588 2.51127 4.72000 -0.031857 -0.005540 -0.043797 6.66238 2.60180 3.21664 -0.017788 -0.002340 0.044075 6.82685 3.54267 5.50117 0.025053 -0.001992 -0.024106 1.21389 4.96210 7.36963 -0.073042 -0.015640 0.049934 3.39632 5.57445 8.38231 -0.021569 -0.024634 -0.016209 3.88021 6.78638 3.56920 0.120394 0.011600 -0.034636 6.16075 6.97730 2.73441 0.070460 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2.949 0.010 4.204 5 0.672 0.960 0.309 1.940 6 0.671 0.956 0.307 1.935 7 0.673 0.961 0.300 1.935 8 0.687 0.977 0.204 1.868 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 160.879 User time (sec): 160.003 System time (sec): 0.876 Elapsed time (sec): 160.964 Maximum memory used (kb): 881968. Average memory used (kb): N/A Minor page faults: 141597 Major page faults: 0 Voluntary context switches: 3480