vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 03:45:51 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 0.472 0.217 0.494- 5 1.64 6 1.64 2 0.567 0.453 0.400- 6 1.64 8 1.65 3 0.324 0.350 0.678- 7 1.64 5 1.65 4 0.373 0.579 0.543- 7 1.63 8 1.66 5 0.334 0.215 0.583- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.605 0.299 0.444- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.63 3 1.64 8 0.510 0.598 0.451- 16 1.48 17 1.49 2 1.65 4 1.66 9 0.336 0.097 0.672- 5 1.48 10 0.219 0.213 0.489- 5 1.49 11 0.660 0.229 0.325- 6 1.49 12 0.704 0.303 0.556- 6 1.49 13 0.154 0.541 0.658- 7 1.49 14 0.355 0.569 0.798- 7 1.49 15 0.320 0.900 0.423- 18 0.75 16 0.473 0.678 0.332- 8 1.48 17 0.614 0.665 0.534- 8 1.49 18 0.292 0.855 0.476- 15 0.75 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) 0.471595750 0.217098640 0.494366710 0.566780370 0.452543080 0.400201340 0.324214810 0.349952340 0.677876070 0.373164200 0.578898390 0.542937420 0.333870690 0.215406340 0.583105790 0.605166910 0.298988540 0.444458970 0.299072040 0.512417940 0.672639830 0.509728570 0.598197080 0.451425620 0.336243510 0.096678250 0.671946570 0.218605770 0.213004680 0.489251270 0.659609210 0.229061640 0.325272460 0.704184220 0.302948890 0.556262430 0.153778510 0.540673430 0.657560990 0.355095660 0.569249810 0.798355850 0.319992190 0.899781850 0.422985310 0.473019470 0.677909400 0.331905150 0.614191940 0.664623360 0.534362200 0.291772310 0.855084260 0.476143790 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) 0.47159575 0.21709864 0.49436671 0.56678037 0.45254308 0.40020134 0.32421481 0.34995234 0.67787607 0.37316420 0.57889839 0.54293742 0.33387069 0.21540634 0.58310579 0.60516691 0.29898854 0.44445897 0.29907204 0.51241794 0.67263983 0.50972857 0.59819708 0.45142562 0.33624351 0.09667825 0.67194657 0.21860577 0.21300468 0.48925127 0.65960921 0.22906164 0.32527246 0.70418422 0.30294889 0.55626243 0.15377851 0.54067343 0.65756099 0.35509566 0.56924981 0.79835585 0.31999219 0.89978185 0.42298531 0.47301947 0.67790940 0.33190515 0.61419194 0.66462336 0.53436220 0.29177231 0.85508426 0.47614379 position of ions in cartesian coordinates (Angst): 4.71595750 2.17098640 4.94366710 5.66780370 4.52543080 4.00201340 3.24214810 3.49952340 6.77876070 3.73164200 5.78898390 5.42937420 3.33870690 2.15406340 5.83105790 6.05166910 2.98988540 4.44458970 2.99072040 5.12417940 6.72639830 5.09728570 5.98197080 4.51425620 3.36243510 0.96678250 6.71946570 2.18605770 2.13004680 4.89251270 6.59609210 2.29061640 3.25272460 7.04184220 3.02948890 5.56262430 1.53778510 5.40673430 6.57560990 3.55095660 5.69249810 7.98355850 3.19992190 8.99781850 4.22985310 4.73019470 6.77909400 3.31905150 6.14191940 6.64623360 5.34362200 2.91772310 8.55084260 4.76143790 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1340 Maximum index for augmentation-charges 4060 (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) : 0.3741376E+03 (-0.1428061E+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 = 1070.12095676 -Hartree energ DENC = -2861.70844272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05294796 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01940989 eigenvalues EBANDS = -267.07204910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.13764077 eV energy without entropy = 374.11823088 energy(sigma->0) = 374.13117081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708256E+03 (-0.3580190E+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 = 1070.12095676 -Hartree energ DENC = -2861.70844272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05294796 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145320 eigenvalues EBANDS = -637.87968321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.31204998 eV energy without entropy = 3.31059677 energy(sigma->0) = 3.31156557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000177E+03 (-0.9968544E+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 = 1070.12095676 -Hartree energ DENC = -2861.70844272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05294796 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01478564 eigenvalues EBANDS = -737.91071083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.70564521 eV energy without entropy = -96.72043085 energy(sigma->0) = -96.71057376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4549148E+01 (-0.4538538E+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 = 1070.12095676 -Hartree energ DENC = -2861.70844272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05294796 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01873646 eigenvalues EBANDS = -742.46380997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25479353 eV energy without entropy = -101.27352999 energy(sigma->0) = -101.26103902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8913996E-01 (-0.8909908E-01) number of electron 49.9999966 magnetization augmentation part 2.7006254 magnetization Broyden mixing: rms(total) = 0.22690E+01 rms(broyden)= 0.22681E+01 rms(prec ) = 0.27728E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -2861.70844272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05294796 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01836142 eigenvalues EBANDS = -742.55257489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34393349 eV energy without entropy = -101.36229491 energy(sigma->0) = -101.35005396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8671549E+01 (-0.3097102E+01) number of electron 49.9999970 magnetization augmentation part 2.1317735 magnetization Broyden mixing: rms(total) = 0.11898E+01 rms(broyden)= 0.11894E+01 rms(prec ) = 0.13222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1884 1.1884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -2963.76203602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89239477 PAW double counting = 3154.46218885 -3092.85393066 entropy T*S EENTRO = 0.01836868 eigenvalues EBANDS = -637.18547756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67238399 eV energy without entropy = -92.69075268 energy(sigma->0) = -92.67850689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8669670E+00 (-0.1729748E+00) number of electron 49.9999971 magnetization augmentation part 2.0458704 magnetization Broyden mixing: rms(total) = 0.47955E+00 rms(broyden)= 0.47948E+00 rms(prec ) = 0.58339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 1.1133 1.4386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -2990.14243810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07207337 PAW double counting = 4867.21134716 -4805.72778847 entropy T*S EENTRO = 0.01621742 eigenvalues EBANDS = -611.99093636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80541704 eV energy without entropy = -91.82163445 energy(sigma->0) = -91.81082284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3761758E+00 (-0.5427852E-01) number of electron 49.9999971 magnetization augmentation part 2.0647457 magnetization Broyden mixing: rms(total) = 0.16306E+00 rms(broyden)= 0.16305E+00 rms(prec ) = 0.22209E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1948 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3005.77445240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37540640 PAW double counting = 5634.99618156 -5573.52448647 entropy T*S EENTRO = 0.01477195 eigenvalues EBANDS = -597.27277027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42924127 eV energy without entropy = -91.44401321 energy(sigma->0) = -91.43416525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8191430E-01 (-0.1312347E-01) number of electron 49.9999971 magnetization augmentation part 2.0668258 magnetization Broyden mixing: rms(total) = 0.42383E-01 rms(broyden)= 0.42362E-01 rms(prec ) = 0.85370E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5757 2.4312 1.0959 1.0959 1.6798 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3021.53954745 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38000486 PAW double counting = 5936.37554499 -5874.95694893 entropy T*S EENTRO = 0.01474970 eigenvalues EBANDS = -582.37723808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34732697 eV energy without entropy = -91.36207667 energy(sigma->0) = -91.35224353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8433007E-02 (-0.4366856E-02) number of electron 49.9999972 magnetization augmentation part 2.0564347 magnetization Broyden mixing: rms(total) = 0.29725E-01 rms(broyden)= 0.29712E-01 rms(prec ) = 0.52869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6428 2.4736 2.4736 0.9495 1.1587 1.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3031.31496894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76265811 PAW double counting = 5948.08024776 -5886.67622575 entropy T*S EENTRO = 0.01517308 eigenvalues EBANDS = -572.96188617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33889396 eV energy without entropy = -91.35406704 energy(sigma->0) = -91.34395165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4354239E-02 (-0.1164382E-02) number of electron 49.9999972 magnetization augmentation part 2.0631340 magnetization Broyden mixing: rms(total) = 0.13354E-01 rms(broyden)= 0.13347E-01 rms(prec ) = 0.29373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6436 2.7706 1.9727 1.8361 0.9544 1.1639 1.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3032.65757529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67887694 PAW double counting = 5870.48221563 -5809.03275157 entropy T*S EENTRO = 0.01511026 eigenvalues EBANDS = -571.58523213 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34324820 eV energy without entropy = -91.35835845 energy(sigma->0) = -91.34828495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3121168E-02 (-0.2753206E-03) number of electron 49.9999972 magnetization augmentation part 2.0636615 magnetization Broyden mixing: rms(total) = 0.10627E-01 rms(broyden)= 0.10626E-01 rms(prec ) = 0.19146E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7581 3.5174 2.5280 2.0057 1.1442 1.1442 0.9836 0.9836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3035.59027670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77375684 PAW double counting = 5885.67286249 -5824.21993327 entropy T*S EENTRO = 0.01504474 eigenvalues EBANDS = -568.75393142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34636937 eV energy without entropy = -91.36141411 energy(sigma->0) = -91.35138428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3517774E-02 (-0.1200244E-03) number of electron 49.9999972 magnetization augmentation part 2.0618623 magnetization Broyden mixing: rms(total) = 0.45877E-02 rms(broyden)= 0.45857E-02 rms(prec ) = 0.92567E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8289 4.1642 2.5233 2.1523 1.3982 0.9449 1.0926 1.1780 1.1780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3037.17726238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78731900 PAW double counting = 5884.54782110 -5823.09458200 entropy T*S EENTRO = 0.01508164 eigenvalues EBANDS = -567.18437246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34988714 eV energy without entropy = -91.36496878 energy(sigma->0) = -91.35491435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3474839E-02 (-0.8072661E-04) number of electron 49.9999972 magnetization augmentation part 2.0610542 magnetization Broyden mixing: rms(total) = 0.36525E-02 rms(broyden)= 0.36497E-02 rms(prec ) = 0.59460E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8846 5.3444 2.6364 2.3111 1.4376 0.9181 1.0861 1.0861 1.0706 1.0706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3037.87095949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79565685 PAW double counting = 5891.35301628 -5829.90167709 entropy T*S EENTRO = 0.01513926 eigenvalues EBANDS = -566.50064574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35336198 eV energy without entropy = -91.36850123 energy(sigma->0) = -91.35840840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1232123E-02 (-0.1488673E-04) number of electron 49.9999972 magnetization augmentation part 2.0605821 magnetization Broyden mixing: rms(total) = 0.35339E-02 rms(broyden)= 0.35334E-02 rms(prec ) = 0.50294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9495 5.9995 2.7750 2.3265 1.8570 1.2062 1.2062 0.9461 0.9461 1.1165 1.1165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3038.05956241 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80017531 PAW double counting = 5893.47769120 -5832.02771222 entropy T*S EENTRO = 0.01510793 eigenvalues EBANDS = -566.31640186 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35459410 eV energy without entropy = -91.36970203 energy(sigma->0) = -91.35963008 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.1481206E-02 (-0.4117203E-04) number of electron 49.9999972 magnetization augmentation part 2.0616947 magnetization Broyden mixing: rms(total) = 0.21917E-02 rms(broyden)= 0.21888E-02 rms(prec ) = 0.30832E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0036 6.8804 3.1534 2.5396 1.9803 1.1602 1.1602 1.2105 0.9597 0.9597 1.0178 1.0178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3037.93520672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78710146 PAW double counting = 5887.19367089 -5825.74106447 entropy T*S EENTRO = 0.01506179 eigenvalues EBANDS = -566.43174622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35607531 eV energy without entropy = -91.37113710 energy(sigma->0) = -91.36109591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.3761211E-03 (-0.7760732E-05) number of electron 49.9999972 magnetization augmentation part 2.0618339 magnetization Broyden mixing: rms(total) = 0.13722E-02 rms(broyden)= 0.13716E-02 rms(prec ) = 0.18182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9464 6.9481 3.2022 2.4861 2.2271 1.3647 1.1293 1.1293 0.9134 1.0079 1.0079 0.9703 0.9703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3037.92473130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78581379 PAW double counting = 5887.74318779 -5826.29086077 entropy T*S EENTRO = 0.01508457 eigenvalues EBANDS = -566.44105346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35645143 eV energy without entropy = -91.37153600 energy(sigma->0) = -91.36147962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.2322692E-03 (-0.3542657E-05) number of electron 49.9999972 magnetization augmentation part 2.0617917 magnetization Broyden mixing: rms(total) = 0.10076E-02 rms(broyden)= 0.10073E-02 rms(prec ) = 0.12628E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0280 7.2858 4.0321 2.6346 2.3436 1.7739 1.1707 1.1707 1.1023 1.1023 0.9287 0.9287 0.9454 0.9454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3037.89086752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78387279 PAW double counting = 5887.04230790 -5825.58982053 entropy T*S EENTRO = 0.01508913 eigenvalues EBANDS = -566.47337343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35668370 eV energy without entropy = -91.37177283 energy(sigma->0) = -91.36171341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1213755E-03 (-0.1827066E-05) number of electron 49.9999972 magnetization augmentation part 2.0615378 magnetization Broyden mixing: rms(total) = 0.46882E-03 rms(broyden)= 0.46848E-03 rms(prec ) = 0.62247E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0243 7.5577 4.2998 2.7211 2.3537 1.9154 0.9661 0.9661 0.9951 1.1388 1.1388 1.1555 1.1555 0.9886 0.9886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3037.91603772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78586822 PAW double counting = 5888.61899260 -5827.16713683 entropy T*S EENTRO = 0.01509507 eigenvalues EBANDS = -566.44969437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35680507 eV energy without entropy = -91.37190015 energy(sigma->0) = -91.36183677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.3874179E-04 (-0.5928867E-06) number of electron 49.9999972 magnetization augmentation part 2.0614426 magnetization Broyden mixing: rms(total) = 0.21985E-03 rms(broyden)= 0.21966E-03 rms(prec ) = 0.30179E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0696 7.7923 4.6859 2.7402 2.7402 1.9988 1.7853 0.9999 0.9999 1.1591 1.1591 1.1006 1.1006 0.9346 0.9346 0.9121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3037.91723712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78630597 PAW double counting = 5888.62152046 -5827.16975546 entropy T*S EENTRO = 0.01508902 eigenvalues EBANDS = -566.44887464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35684382 eV energy without entropy = -91.37193284 energy(sigma->0) = -91.36187349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.2407045E-04 (-0.6016397E-06) number of electron 49.9999972 magnetization augmentation part 2.0614646 magnetization Broyden mixing: rms(total) = 0.23105E-03 rms(broyden)= 0.23083E-03 rms(prec ) = 0.29298E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0245 7.9026 4.7856 2.7857 2.7857 2.1361 1.8470 1.0190 1.0190 1.0290 1.0290 1.1237 1.1237 0.9907 0.9907 0.9118 0.9118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3037.90780204 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78582255 PAW double counting = 5888.28964258 -5826.83777605 entropy T*S EENTRO = 0.01508523 eigenvalues EBANDS = -566.45794811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35686789 eV energy without entropy = -91.37195312 energy(sigma->0) = -91.36189630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2240181E-05 (-0.7873453E-07) number of electron 49.9999972 magnetization augmentation part 2.0614646 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.12095676 -Hartree energ DENC = -3037.91086122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78597100 PAW double counting = 5888.42810458 -5826.97625343 entropy T*S EENTRO = 0.01508768 eigenvalues EBANDS = -566.45502669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35687013 eV energy without entropy = -91.37195780 energy(sigma->0) = -91.36189935 -------------------------------------------------------------------------------------------------------- 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 -79.6870 2 -79.7318 3 -79.6919 4 -79.7335 5 -93.1204 6 -93.1524 7 -93.1218 8 -93.1996 9 -39.6946 10 -39.6530 11 -39.6906 12 -39.6321 13 -39.6525 14 -39.6647 15 -40.4322 16 -39.7479 17 -39.6994 18 -40.4370 E-fermi : -5.7251 XC(G=0): -2.6000 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3112 2.00000 2 -23.7923 2.00000 3 -23.7795 2.00000 4 -23.2354 2.00000 5 -14.2884 2.00000 6 -13.1002 2.00000 7 -12.9978 2.00000 8 -11.0552 2.00000 9 -10.2843 2.00000 10 -9.6566 2.00000 11 -9.3926 2.00000 12 -9.1731 2.00000 13 -9.1489 2.00000 14 -9.0418 2.00000 15 -8.7872 2.00000 16 -8.4943 2.00000 17 -8.1279 2.00000 18 -7.6666 2.00000 19 -7.6319 2.00000 20 -7.1593 2.00000 21 -6.9658 2.00000 22 -6.8468 2.00000 23 -6.2264 2.00225 24 -6.1628 2.00829 25 -5.8865 1.98377 26 0.1885 0.00000 27 0.3908 0.00000 28 0.5234 0.00000 29 0.5656 0.00000 30 0.7532 0.00000 31 1.2980 0.00000 32 1.4127 0.00000 33 1.5065 0.00000 34 1.5457 0.00000 35 1.7671 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3117 2.00000 2 -23.7928 2.00000 3 -23.7800 2.00000 4 -23.2359 2.00000 5 -14.2886 2.00000 6 -13.1006 2.00000 7 -12.9980 2.00000 8 -11.0558 2.00000 9 -10.2827 2.00000 10 -9.6588 2.00000 11 -9.3924 2.00000 12 -9.1739 2.00000 13 -9.1500 2.00000 14 -9.0422 2.00000 15 -8.7873 2.00000 16 -8.4948 2.00000 17 -8.1284 2.00000 18 -7.6672 2.00000 19 -7.6330 2.00000 20 -7.1605 2.00000 21 -6.9665 2.00000 22 -6.8478 2.00000 23 -6.2244 2.00235 24 -6.1617 2.00847 25 -5.8942 2.00153 26 0.3107 0.00000 27 0.3443 0.00000 28 0.5612 0.00000 29 0.6833 0.00000 30 0.7345 0.00000 31 0.9596 0.00000 32 1.4123 0.00000 33 1.5014 0.00000 34 1.6706 0.00000 35 1.7103 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3568701266 eV energy without entropy= -91.3719578034 energy(sigma->0) = -91.36189935 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.978 0.005 4.218 2 1.236 2.972 0.005 4.213 3 1.237 2.970 0.005 4.212 4 1.235 2.975 0.005 4.215 5 0.673 0.958 0.307 1.937 6 0.671 0.954 0.305 1.930 7 0.673 0.960 0.310 1.942 8 0.672 0.950 0.299 1.921 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 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 159.122 User time (sec): 158.402 System time (sec): 0.720 Elapsed time (sec): 159.283 Maximum memory used (kb): 889660. Average memory used (kb): N/A Minor page faults: 177183 Major page faults: 0 Voluntary context switches: 2258