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 03:26:08 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 0.461 0.256 0.492- 5 1.63 6 1.63 2 0.525 0.491 0.377- 6 1.64 8 1.65 3 0.312 0.351 0.698- 7 1.64 5 1.65 4 0.326 0.607 0.608- 18 0.96 7 1.68 5 0.326 0.234 0.582- 9 1.49 10 1.49 1 1.63 3 1.65 6 0.582 0.347 0.432- 11 1.48 12 1.48 1 1.63 2 1.64 7 0.264 0.505 0.727- 14 1.47 13 1.49 3 1.64 4 1.68 8 0.554 0.653 0.368- 15 1.49 16 1.50 17 1.51 2 1.65 9 0.336 0.102 0.649- 5 1.49 10 0.208 0.240 0.491- 5 1.49 11 0.642 0.274 0.320- 6 1.48 12 0.683 0.373 0.538- 6 1.48 13 0.115 0.518 0.725- 7 1.49 14 0.323 0.542 0.857- 7 1.47 15 0.425 0.718 0.333- 8 1.49 16 0.656 0.680 0.261- 8 1.50 17 0.607 0.710 0.498- 8 1.51 18 0.265 0.673 0.574- 4 0.96 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) 0.460597140 0.255852600 0.492344200 0.524681240 0.490947050 0.377047430 0.311954270 0.350812940 0.698461350 0.326001530 0.606560820 0.607775170 0.325785310 0.234198550 0.582080460 0.581822400 0.347461680 0.432273300 0.263953910 0.504951940 0.726691010 0.554023840 0.652997500 0.368370700 0.336395350 0.101686610 0.649239240 0.208084550 0.239691380 0.490819760 0.642424800 0.273539960 0.319929380 0.682875470 0.372943970 0.537990420 0.115458630 0.518246540 0.724984300 0.323003330 0.541632460 0.856693620 0.424810540 0.718017890 0.332731060 0.656316990 0.680141420 0.261429050 0.606794760 0.710062770 0.497948360 0.265102140 0.672771970 0.574249010 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) 0.46059714 0.25585260 0.49234420 0.52468124 0.49094705 0.37704743 0.31195427 0.35081294 0.69846135 0.32600153 0.60656082 0.60777517 0.32578531 0.23419855 0.58208046 0.58182240 0.34746168 0.43227330 0.26395391 0.50495194 0.72669101 0.55402384 0.65299750 0.36837070 0.33639535 0.10168661 0.64923924 0.20808455 0.23969138 0.49081976 0.64242480 0.27353996 0.31992938 0.68287547 0.37294397 0.53799042 0.11545863 0.51824654 0.72498430 0.32300333 0.54163246 0.85669362 0.42481054 0.71801789 0.33273106 0.65631699 0.68014142 0.26142905 0.60679476 0.71006277 0.49794836 0.26510214 0.67277197 0.57424901 position of ions in cartesian coordinates (Angst): 4.60597140 2.55852600 4.92344200 5.24681240 4.90947050 3.77047430 3.11954270 3.50812940 6.98461350 3.26001530 6.06560820 6.07775170 3.25785310 2.34198550 5.82080460 5.81822400 3.47461680 4.32273300 2.63953910 5.04951940 7.26691010 5.54023840 6.52997500 3.68370700 3.36395350 1.01686610 6.49239240 2.08084550 2.39691380 4.90819760 6.42424800 2.73539960 3.19929380 6.82875470 3.72943970 5.37990420 1.15458630 5.18246540 7.24984300 3.23003330 5.41632460 8.56693620 4.24810540 7.18017890 3.32731060 6.56316990 6.80141420 2.61429050 6.06794760 7.10062770 4.97948360 2.65102140 6.72771970 5.74249010 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1341 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3648050E+03 (-0.1432043E+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 = 902.96810225 -Hartree energ DENC = -2697.80569106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82718768 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00480967 eigenvalues EBANDS = -272.90462667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.80498052 eV energy without entropy = 364.80979019 energy(sigma->0) = 364.80658374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3636787E+03 (-0.3523078E+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 = 902.96810225 -Hartree energ DENC = -2697.80569106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82718768 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00277444 eigenvalues EBANDS = -636.59088836 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.12630294 eV energy without entropy = 1.12352850 energy(sigma->0) = 1.12537813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9720576E+02 (-0.9689480E+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 = 902.96810225 -Hartree energ DENC = -2697.80569106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82718768 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02610118 eigenvalues EBANDS = -733.81997236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.07945432 eV energy without entropy = -96.10555549 energy(sigma->0) = -96.08815471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4119071E+01 (-0.4109172E+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 = 902.96810225 -Hartree energ DENC = -2697.80569106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82718768 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03202004 eigenvalues EBANDS = -737.94496236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19852546 eV energy without entropy = -100.23054550 energy(sigma->0) = -100.20919880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.7955637E-01 (-0.7952373E-01) number of electron 49.9999993 magnetization augmentation part 2.6702136 magnetization Broyden mixing: rms(total) = 0.22172E+01 rms(broyden)= 0.22162E+01 rms(prec ) = 0.27295E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2697.80569106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82718768 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03158766 eigenvalues EBANDS = -738.02408635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27808182 eV energy without entropy = -100.30966949 energy(sigma->0) = -100.28861104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8596859E+01 (-0.3075263E+01) number of electron 49.9999993 magnetization augmentation part 2.1057166 magnetization Broyden mixing: rms(total) = 0.11639E+01 rms(broyden)= 0.11635E+01 rms(prec ) = 0.13002E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1668 1.1668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2801.03453479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.56064090 PAW double counting = 3095.61969781 -3034.02547525 entropy T*S EENTRO = 0.02781413 eigenvalues EBANDS = -631.43261941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68122316 eV energy without entropy = -91.70903729 energy(sigma->0) = -91.69049454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8382226E+00 (-0.1797725E+00) number of electron 49.9999993 magnetization augmentation part 2.0220655 magnetization Broyden mixing: rms(total) = 0.48208E+00 rms(broyden)= 0.48201E+00 rms(prec ) = 0.59186E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2645 1.1298 1.3993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2827.52590539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.64898143 PAW double counting = 4698.77896973 -4637.28840461 entropy T*S EENTRO = 0.02766680 eigenvalues EBANDS = -606.08756199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84300058 eV energy without entropy = -90.87066738 energy(sigma->0) = -90.85222285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3992530E+00 (-0.5584371E-01) number of electron 49.9999993 magnetization augmentation part 2.0440245 magnetization Broyden mixing: rms(total) = 0.16949E+00 rms(broyden)= 0.16947E+00 rms(prec ) = 0.23542E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4546 2.1765 1.0936 1.0936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2843.39852772 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91723200 PAW double counting = 5412.87490588 -5351.39236850 entropy T*S EENTRO = 0.02759285 eigenvalues EBANDS = -591.07583555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44374759 eV energy without entropy = -90.47134044 energy(sigma->0) = -90.45294521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9524903E-01 (-0.1262238E-01) number of electron 49.9999993 magnetization augmentation part 2.0481985 magnetization Broyden mixing: rms(total) = 0.46519E-01 rms(broyden)= 0.46497E-01 rms(prec ) = 0.95064E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4075 2.2959 1.1614 1.1614 1.0113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2859.09526669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90457606 PAW double counting = 5711.95385491 -5650.52591599 entropy T*S EENTRO = 0.02583724 eigenvalues EBANDS = -576.21483754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34849856 eV energy without entropy = -90.37433580 energy(sigma->0) = -90.35711097 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9015622E-02 (-0.4301898E-02) number of electron 49.9999993 magnetization augmentation part 2.0395826 magnetization Broyden mixing: rms(total) = 0.34685E-01 rms(broyden)= 0.34669E-01 rms(prec ) = 0.66675E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3674 2.1995 1.6279 0.8928 1.0584 1.0584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2865.92831503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20432251 PAW double counting = 5745.98204501 -5684.56787171 entropy T*S EENTRO = 0.02594280 eigenvalues EBANDS = -569.65885996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33948294 eV energy without entropy = -90.36542574 energy(sigma->0) = -90.34813054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1954177E-02 (-0.6233761E-03) number of electron 49.9999993 magnetization augmentation part 2.0407471 magnetization Broyden mixing: rms(total) = 0.14551E-01 rms(broyden)= 0.14541E-01 rms(prec ) = 0.42776E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4864 2.5057 2.3954 0.9326 0.9326 1.0761 1.0761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2868.34133411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22866639 PAW double counting = 5709.86187929 -5648.42132607 entropy T*S EENTRO = 0.02725320 eigenvalues EBANDS = -567.29982926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34143711 eV energy without entropy = -90.36869031 energy(sigma->0) = -90.35052151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.2710000E-02 (-0.5716671E-03) number of electron 49.9999993 magnetization augmentation part 2.0414129 magnetization Broyden mixing: rms(total) = 0.12438E-01 rms(broyden)= 0.12436E-01 rms(prec ) = 0.26290E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5513 2.9359 2.6101 1.1593 1.1593 0.9557 1.0193 1.0193 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2872.50739879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34344175 PAW double counting = 5696.70892747 -5635.25053477 entropy T*S EENTRO = 0.02718714 eigenvalues EBANDS = -563.26902335 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34414711 eV energy without entropy = -90.37133425 energy(sigma->0) = -90.35320949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 762 total energy-change (2. order) :-0.4737685E-02 (-0.3368754E-03) number of electron 49.9999993 magnetization augmentation part 2.0404282 magnetization Broyden mixing: rms(total) = 0.91719E-02 rms(broyden)= 0.91649E-02 rms(prec ) = 0.15956E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5965 3.2894 2.5629 1.9721 1.0723 1.0723 0.8690 0.9670 0.9670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2874.52843720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36106120 PAW double counting = 5680.09873843 -5618.63289533 entropy T*S EENTRO = 0.02672903 eigenvalues EBANDS = -561.27733437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34888480 eV energy without entropy = -90.37561383 energy(sigma->0) = -90.35779447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3935015E-02 (-0.8521317E-04) number of electron 49.9999993 magnetization augmentation part 2.0403926 magnetization Broyden mixing: rms(total) = 0.54729E-02 rms(broyden)= 0.54724E-02 rms(prec ) = 0.91672E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7273 4.3661 2.5498 2.3131 1.2148 1.2148 0.9494 0.9494 0.9939 0.9939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2875.32416008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37435956 PAW double counting = 5687.31292321 -5625.84585308 entropy T*S EENTRO = 0.02692465 eigenvalues EBANDS = -560.50026752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35281981 eV energy without entropy = -90.37974446 energy(sigma->0) = -90.36179470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2190384E-02 (-0.6893385E-04) number of electron 49.9999993 magnetization augmentation part 2.0404979 magnetization Broyden mixing: rms(total) = 0.25198E-02 rms(broyden)= 0.25162E-02 rms(prec ) = 0.50010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8044 5.4504 2.6152 2.2141 1.2775 1.2775 1.2800 0.9549 0.9549 1.0097 1.0097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2875.82521674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38001530 PAW double counting = 5684.75624416 -5623.28959888 entropy T*S EENTRO = 0.02701871 eigenvalues EBANDS = -560.00672620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35501020 eV energy without entropy = -90.38202891 energy(sigma->0) = -90.36401644 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1593503E-02 (-0.1800812E-04) number of electron 49.9999993 magnetization augmentation part 2.0403354 magnetization Broyden mixing: rms(total) = 0.15344E-02 rms(broyden)= 0.15339E-02 rms(prec ) = 0.30266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8232 5.7074 2.8462 2.4850 1.5800 1.2476 1.2476 1.0085 1.0085 0.8980 1.0133 1.0133 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2875.80576046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37076917 PAW double counting = 5684.62731538 -5623.16051734 entropy T*S EENTRO = 0.02699202 eigenvalues EBANDS = -560.01865593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35660370 eV energy without entropy = -90.38359572 energy(sigma->0) = -90.36560104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.9233669E-03 (-0.8237441E-05) number of electron 49.9999993 magnetization augmentation part 2.0403945 magnetization Broyden mixing: rms(total) = 0.82119E-03 rms(broyden)= 0.82098E-03 rms(prec ) = 0.16062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9170 6.6099 3.2976 2.5114 2.0673 1.2721 1.2721 1.0074 1.0074 1.0720 1.0720 0.9076 0.9076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2875.85106664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36911665 PAW double counting = 5685.99074352 -5624.52365027 entropy T*S EENTRO = 0.02701417 eigenvalues EBANDS = -559.97293795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35752707 eV energy without entropy = -90.38454124 energy(sigma->0) = -90.36653179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 600 total energy-change (2. order) :-0.4390152E-03 (-0.4705346E-05) number of electron 49.9999993 magnetization augmentation part 2.0404679 magnetization Broyden mixing: rms(total) = 0.66035E-03 rms(broyden)= 0.66006E-03 rms(prec ) = 0.10035E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9218 6.8122 3.5562 2.3814 2.3814 1.2091 1.2091 1.2500 1.2500 1.0489 0.9359 0.9359 1.0066 1.0066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2875.84438433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36708954 PAW double counting = 5685.41095431 -5623.94370264 entropy T*S EENTRO = 0.02700774 eigenvalues EBANDS = -559.97818415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35796608 eV energy without entropy = -90.38497382 energy(sigma->0) = -90.36696866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 506 total energy-change (2. order) :-0.1821087E-03 (-0.1774303E-05) number of electron 49.9999993 magnetization augmentation part 2.0404184 magnetization Broyden mixing: rms(total) = 0.34167E-03 rms(broyden)= 0.34140E-03 rms(prec ) = 0.52804E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0113 7.5102 4.2473 2.5858 2.5858 1.7130 1.2870 1.2870 1.0041 1.0041 1.0655 1.0655 0.8908 0.9561 0.9561 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2875.81920560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36595010 PAW double counting = 5685.27475968 -5623.80746600 entropy T*S EENTRO = 0.02699439 eigenvalues EBANDS = -560.00243420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35814819 eV energy without entropy = -90.38514258 energy(sigma->0) = -90.36714632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6578209E-04 (-0.1099469E-05) number of electron 49.9999993 magnetization augmentation part 2.0403616 magnetization Broyden mixing: rms(total) = 0.47759E-03 rms(broyden)= 0.47747E-03 rms(prec ) = 0.61605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9544 7.6045 4.3427 2.6749 2.5818 1.7870 1.2564 1.2564 1.0377 1.0377 0.9135 0.9135 1.0055 1.0055 0.9496 0.9496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2875.82405844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36649031 PAW double counting = 5685.24219803 -5623.77495921 entropy T*S EENTRO = 0.02699825 eigenvalues EBANDS = -559.99813637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35821397 eV energy without entropy = -90.38521223 energy(sigma->0) = -90.36721339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1391399E-04 (-0.2656501E-06) number of electron 49.9999993 magnetization augmentation part 2.0403511 magnetization Broyden mixing: rms(total) = 0.24107E-03 rms(broyden)= 0.24100E-03 rms(prec ) = 0.32351E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9758 7.7206 4.5792 2.5202 2.5202 2.1246 1.2671 1.2671 1.0058 1.0058 1.3674 1.1674 1.1674 0.9226 0.9226 1.0275 1.0275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2875.82287819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36653503 PAW double counting = 5685.09230151 -5623.62507248 entropy T*S EENTRO = 0.02700343 eigenvalues EBANDS = -559.99937063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35822789 eV energy without entropy = -90.38523131 energy(sigma->0) = -90.36722903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.1784413E-04 (-0.8506704E-06) number of electron 49.9999993 magnetization augmentation part 2.0404483 magnetization Broyden mixing: rms(total) = 0.44813E-03 rms(broyden)= 0.44782E-03 rms(prec ) = 0.57126E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9384 7.7783 4.6610 2.7359 2.2626 2.2626 1.1463 1.1463 1.6199 1.0062 1.0062 1.2381 1.2381 1.1052 0.9392 0.9392 0.8863 0.9820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2875.81426196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36619753 PAW double counting = 5684.89971761 -5623.43242140 entropy T*S EENTRO = 0.02700534 eigenvalues EBANDS = -560.00773629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35824573 eV energy without entropy = -90.38525107 energy(sigma->0) = -90.36724751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2314277E-05 (-0.1938175E-06) number of electron 49.9999993 magnetization augmentation part 2.0404483 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.96810225 -Hartree energ DENC = -2875.82346704 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36671213 PAW double counting = 5685.12964542 -5623.66247273 entropy T*S EENTRO = 0.02700166 eigenvalues EBANDS = -559.99892094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35824805 eV energy without entropy = -90.38524971 energy(sigma->0) = -90.36724860 -------------------------------------------------------------------------------------------------------- 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 -79.7377 2 -79.5759 3 -79.6567 4 -79.4812 5 -93.1590 6 -93.0506 7 -92.9580 8 -92.6477 9 -39.7143 10 -39.6780 11 -39.6555 12 -39.6443 13 -39.6012 14 -39.5007 15 -39.5948 16 -39.4986 17 -39.4876 18 -44.0062 E-fermi : -5.7697 XC(G=0): -2.6590 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1840 2.00000 2 -23.9338 2.00000 3 -23.6083 2.00000 4 -23.3374 2.00000 5 -14.0774 2.00000 6 -13.2503 2.00000 7 -12.4466 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-.241E+02 0.258E+02 0.565E+01 0.128E-03 0.208E-03 0.862E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.60597 2.55853 4.92344 0.056912 -0.058192 -0.036310 5.24681 4.90947 3.77047 0.146830 -0.129858 0.013291 3.11954 3.50813 6.98461 -0.005153 -0.316841 -0.280993 3.26002 6.06561 6.07775 0.131397 -0.690782 0.591082 3.25785 2.34199 5.82080 -0.099325 0.175761 0.192903 5.81822 3.47462 4.32273 -0.014346 0.199208 -0.012147 2.63954 5.04952 7.26691 0.198883 0.522662 -0.417573 5.54024 6.52997 3.68371 0.059028 0.219903 0.126319 3.36395 1.01687 6.49239 -0.000275 0.088122 0.017399 2.08085 2.39691 4.90820 -0.028414 0.003051 0.017542 6.42425 2.73540 3.19929 0.035909 -0.136888 -0.178358 6.82875 3.72944 5.37990 0.056245 0.012643 0.151460 1.15459 5.18247 7.24984 -0.030326 -0.075083 0.029280 3.23003 5.41632 8.56694 0.019260 0.018971 0.197591 4.24811 7.18018 3.32731 0.041717 0.071769 -0.017764 6.56317 6.80141 2.61429 -0.132756 -0.047226 0.084428 6.06795 7.10063 4.97948 -0.106607 -0.187529 -0.230385 2.65102 6.72772 5.74249 -0.328980 0.330309 -0.247764 ----------------------------------------------------------------------------------- total drift: -0.005681 0.003992 0.014901 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3582480462 eV energy without entropy= -90.3852497083 energy(sigma->0) = -90.36724860 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.985 0.005 4.223 2 1.236 2.970 0.005 4.211 3 1.237 2.970 0.005 4.212 4 1.245 2.944 0.011 4.199 5 0.670 0.954 0.305 1.929 6 0.671 0.966 0.314 1.950 7 0.675 0.957 0.292 1.924 8 0.686 0.968 0.200 1.854 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.154 0.001 0.000 0.155 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.150 17 0.148 0.001 0.000 0.149 18 0.157 0.006 0.000 0.164 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.818 User time (sec): 161.867 System time (sec): 0.952 Elapsed time (sec): 162.999 Maximum memory used (kb): 894360. Average memory used (kb): N/A Minor page faults: 142408 Major page faults: 0 Voluntary context switches: 5466