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 05:07:11 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.466 0.252 0.488- 6 1.64 5 1.64 2 0.543 0.499 0.415- 6 1.63 8 1.65 3 0.295 0.350 0.677- 5 1.64 7 1.65 4 0.288 0.590 0.566- 18 0.96 7 1.65 5 0.326 0.230 0.571- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.592 0.346 0.443- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.255 0.508 0.705- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.561 0.662 0.399- 15 1.49 17 1.50 16 1.50 2 1.65 9 0.339 0.106 0.651- 5 1.49 10 0.215 0.219 0.472- 5 1.49 11 0.648 0.290 0.317- 6 1.49 12 0.692 0.345 0.554- 6 1.49 13 0.112 0.517 0.742- 7 1.48 14 0.341 0.555 0.816- 7 1.49 15 0.432 0.733 0.419- 8 1.49 16 0.609 0.691 0.260- 8 1.50 17 0.659 0.711 0.500- 8 1.50 18 0.238 0.667 0.536- 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) 0.466155310 0.252412950 0.488347580 0.542597570 0.498903310 0.414780860 0.295039140 0.350392990 0.676570430 0.287903410 0.590103500 0.566414130 0.326308370 0.229818500 0.570562460 0.592337120 0.345958400 0.442950640 0.254978050 0.507556080 0.705113650 0.560664630 0.661852930 0.398914940 0.339443100 0.105521130 0.651132240 0.215082490 0.219299410 0.471586770 0.648000510 0.290462490 0.316737090 0.692236560 0.344874750 0.553634090 0.111620200 0.517263420 0.741803940 0.340782110 0.555465140 0.816448870 0.431571050 0.732974560 0.419350560 0.608813570 0.691466740 0.260248720 0.659038820 0.711499560 0.500115090 0.237514000 0.666692020 0.536346020 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) 0.46615531 0.25241295 0.48834758 0.54259757 0.49890331 0.41478086 0.29503914 0.35039299 0.67657043 0.28790341 0.59010350 0.56641413 0.32630837 0.22981850 0.57056246 0.59233712 0.34595840 0.44295064 0.25497805 0.50755608 0.70511365 0.56066463 0.66185293 0.39891494 0.33944310 0.10552113 0.65113224 0.21508249 0.21929941 0.47158677 0.64800051 0.29046249 0.31673709 0.69223656 0.34487475 0.55363409 0.11162020 0.51726342 0.74180394 0.34078211 0.55546514 0.81644887 0.43157105 0.73297456 0.41935056 0.60881357 0.69146674 0.26024872 0.65903882 0.71149956 0.50011509 0.23751400 0.66669202 0.53634602 position of ions in cartesian coordinates (Angst): 4.66155310 2.52412950 4.88347580 5.42597570 4.98903310 4.14780860 2.95039140 3.50392990 6.76570430 2.87903410 5.90103500 5.66414130 3.26308370 2.29818500 5.70562460 5.92337120 3.45958400 4.42950640 2.54978050 5.07556080 7.05113650 5.60664630 6.61852930 3.98914940 3.39443100 1.05521130 6.51132240 2.15082490 2.19299410 4.71586770 6.48000510 2.90462490 3.16737090 6.92236560 3.44874750 5.53634090 1.11620200 5.17263420 7.41803940 3.40782110 5.55465140 8.16448870 4.31571050 7.32974560 4.19350560 6.08813570 6.91466740 2.60248720 6.59038820 7.11499560 5.00115090 2.37514000 6.66692020 5.36346020 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1344 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 : 640 total energy-change (2. order) : 0.3635519E+03 (-0.1435800E+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 = 941.52419366 -Hartree energ DENC = -2734.56069562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92662312 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00323242 eigenvalues EBANDS = -276.06628466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.55188691 eV energy without entropy = 363.54865449 energy(sigma->0) = 363.55080944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3626609E+03 (-0.3498279E+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 = 941.52419366 -Hartree energ DENC = -2734.56069562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92662312 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00346687 eigenvalues EBANDS = -638.72743638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.89096964 eV energy without entropy = 0.88750277 energy(sigma->0) = 0.88981402 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9702162E+02 (-0.9672674E+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 = 941.52419366 -Hartree energ DENC = -2734.56069562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92662312 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02222831 eigenvalues EBANDS = -735.76782205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.13065459 eV energy without entropy = -96.15288290 energy(sigma->0) = -96.13806403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4148057E+01 (-0.4138329E+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 = 941.52419366 -Hartree energ DENC = -2734.56069562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92662312 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02813608 eigenvalues EBANDS = -739.92178666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27871144 eV energy without entropy = -100.30684751 energy(sigma->0) = -100.28809013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.7796792E-01 (-0.7793832E-01) number of electron 49.9999968 magnetization augmentation part 2.6875645 magnetization Broyden mixing: rms(total) = 0.22364E+01 rms(broyden)= 0.22354E+01 rms(prec ) = 0.27501E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2734.56069562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92662312 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02779701 eigenvalues EBANDS = -739.99941551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.35667936 eV energy without entropy = -100.38447636 energy(sigma->0) = -100.36594503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) : 0.8717900E+01 (-0.3109280E+01) number of electron 49.9999975 magnetization augmentation part 2.1243696 magnetization Broyden mixing: rms(total) = 0.11656E+01 rms(broyden)= 0.11652E+01 rms(prec ) = 0.13031E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1744 1.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2838.93148836 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67712085 PAW double counting = 3118.59405192 -3057.03526649 entropy T*S EENTRO = 0.02662366 eigenvalues EBANDS = -632.12916592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.63877950 eV energy without entropy = -91.66540316 energy(sigma->0) = -91.64765405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8649899E+00 (-0.1795012E+00) number of electron 49.9999976 magnetization augmentation part 2.0393490 magnetization Broyden mixing: rms(total) = 0.48264E+00 rms(broyden)= 0.48258E+00 rms(prec ) = 0.59280E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2741 1.1336 1.4147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2866.21170374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.80007350 PAW double counting = 4751.70101157 -4690.26940266 entropy T*S EENTRO = 0.02620720 eigenvalues EBANDS = -605.97932034 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77378960 eV energy without entropy = -90.79999680 energy(sigma->0) = -90.78252533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4096578E+00 (-0.5652669E-01) number of electron 49.9999975 magnetization augmentation part 2.0600320 magnetization Broyden mixing: rms(total) = 0.16347E+00 rms(broyden)= 0.16345E+00 rms(prec ) = 0.23008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 2.1844 1.1035 1.1035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2882.47878157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.09060439 PAW double counting = 5493.29370983 -5431.87739788 entropy T*S EENTRO = 0.02576269 eigenvalues EBANDS = -590.57737408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36413177 eV energy without entropy = -90.38989446 energy(sigma->0) = -90.37271933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9532800E-01 (-0.1292222E-01) number of electron 49.9999974 magnetization augmentation part 2.0638685 magnetization Broyden mixing: rms(total) = 0.44862E-01 rms(broyden)= 0.44829E-01 rms(prec ) = 0.93465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4373 2.3126 1.1492 1.1492 1.1380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2898.66811895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09189776 PAW double counting = 5788.37214851 -5727.00780084 entropy T*S EENTRO = 0.02670155 eigenvalues EBANDS = -575.24297666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26880377 eV energy without entropy = -90.29550532 energy(sigma->0) = -90.27770428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8614783E-02 (-0.3500301E-02) number of electron 49.9999974 magnetization augmentation part 2.0556276 magnetization Broyden mixing: rms(total) = 0.31757E-01 rms(broyden)= 0.31746E-01 rms(prec ) = 0.63382E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4369 2.1589 1.9925 1.0888 1.0888 0.8553 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2905.64223162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38450654 PAW double counting = 5819.42459514 -5758.07224025 entropy T*S EENTRO = 0.02581864 eigenvalues EBANDS = -568.53998228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26018898 eV energy without entropy = -90.28600762 energy(sigma->0) = -90.26879520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2514527E-02 (-0.6431906E-03) number of electron 49.9999974 magnetization augmentation part 2.0557031 magnetization Broyden mixing: rms(total) = 0.15018E-01 rms(broyden)= 0.15012E-01 rms(prec ) = 0.39032E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4961 2.5496 2.3805 0.9404 0.9404 1.0828 1.0828 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2909.03890850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44465536 PAW double counting = 5788.80261914 -5727.42542568 entropy T*S EENTRO = 0.02571285 eigenvalues EBANDS = -565.23070154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26270351 eV energy without entropy = -90.28841636 energy(sigma->0) = -90.27127446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3427490E-02 (-0.2687417E-03) number of electron 49.9999974 magnetization augmentation part 2.0569765 magnetization Broyden mixing: rms(total) = 0.10487E-01 rms(broyden)= 0.10476E-01 rms(prec ) = 0.24292E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5153 2.6873 2.6873 1.1806 1.1806 1.0275 0.9220 0.9220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2911.98246061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51101401 PAW double counting = 5772.19812935 -5710.80481843 entropy T*S EENTRO = 0.02625615 eigenvalues EBANDS = -562.37359632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26613100 eV energy without entropy = -90.29238715 energy(sigma->0) = -90.27488305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.4255011E-02 (-0.1515880E-03) number of electron 49.9999974 magnetization augmentation part 2.0585295 magnetization Broyden mixing: rms(total) = 0.94397E-02 rms(broyden)= 0.94369E-02 rms(prec ) = 0.16770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6567 3.5705 2.3391 2.3391 1.1449 1.1449 0.9648 0.8751 0.8751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2913.29958793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50485447 PAW double counting = 5755.89023455 -5694.48484887 entropy T*S EENTRO = 0.02589507 eigenvalues EBANDS = -561.06627817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27038601 eV energy without entropy = -90.29628108 energy(sigma->0) = -90.27901770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4037322E-02 (-0.1976150E-03) number of electron 49.9999974 magnetization augmentation part 2.0559896 magnetization Broyden mixing: rms(total) = 0.54494E-02 rms(broyden)= 0.54445E-02 rms(prec ) = 0.90934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6606 4.4222 2.5771 2.2212 1.1164 1.1164 0.8781 0.8781 0.9192 0.8164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2915.11645331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55904318 PAW double counting = 5773.16320608 -5711.76358172 entropy T*S EENTRO = 0.02604838 eigenvalues EBANDS = -559.30203080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27442333 eV energy without entropy = -90.30047172 energy(sigma->0) = -90.28310613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1223259E-02 (-0.2448119E-04) number of electron 49.9999974 magnetization augmentation part 2.0562298 magnetization Broyden mixing: rms(total) = 0.38119E-02 rms(broyden)= 0.38116E-02 rms(prec ) = 0.65094E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6976 4.8051 2.5068 2.5068 1.0941 1.0941 1.1743 1.1743 0.9444 0.8378 0.8378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2915.04892524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54078728 PAW double counting = 5765.15693300 -5703.75433549 entropy T*S EENTRO = 0.02603885 eigenvalues EBANDS = -559.35548985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27564659 eV energy without entropy = -90.30168544 energy(sigma->0) = -90.28432621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 686 total energy-change (2. order) :-0.2322133E-02 (-0.6649320E-04) number of electron 49.9999974 magnetization augmentation part 2.0571970 magnetization Broyden mixing: rms(total) = 0.31171E-02 rms(broyden)= 0.31142E-02 rms(prec ) = 0.46827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7553 5.8036 2.7470 2.2551 1.7359 1.0932 1.0932 0.9374 0.9831 0.9831 0.8384 0.8384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2915.17024575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53611386 PAW double counting = 5763.67291615 -5702.26935968 entropy T*S EENTRO = 0.02602051 eigenvalues EBANDS = -559.23275868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27796872 eV energy without entropy = -90.30398923 energy(sigma->0) = -90.28664223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.6277682E-03 (-0.8058425E-05) number of electron 49.9999974 magnetization augmentation part 2.0570444 magnetization Broyden mixing: rms(total) = 0.22421E-02 rms(broyden)= 0.22419E-02 rms(prec ) = 0.32704E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7983 6.1736 2.9749 2.2496 2.2496 1.1528 1.1528 0.9923 0.9251 0.8470 0.8470 1.0075 1.0075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2915.14555040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53093458 PAW double counting = 5762.06564204 -5700.66238461 entropy T*S EENTRO = 0.02600500 eigenvalues EBANDS = -559.25258796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27859649 eV energy without entropy = -90.30460149 energy(sigma->0) = -90.28726483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) :-0.6550608E-03 (-0.1491307E-04) number of electron 49.9999974 magnetization augmentation part 2.0570025 magnetization Broyden mixing: rms(total) = 0.85365E-03 rms(broyden)= 0.85148E-03 rms(prec ) = 0.13395E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8902 6.9571 3.6488 2.5918 2.0634 1.4978 1.0074 1.0074 1.1205 1.1205 0.9314 0.9314 0.8473 0.8473 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2915.14817084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52832108 PAW double counting = 5762.66818213 -5701.26441201 entropy T*S EENTRO = 0.02602324 eigenvalues EBANDS = -559.24854002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27925155 eV energy without entropy = -90.30527480 energy(sigma->0) = -90.28792597 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.2523575E-03 (-0.3219748E-05) number of electron 49.9999974 magnetization augmentation part 2.0567768 magnetization Broyden mixing: rms(total) = 0.84997E-03 rms(broyden)= 0.84949E-03 rms(prec ) = 0.11403E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9205 7.2612 4.0514 2.5753 2.4213 1.6746 1.0150 1.0150 1.1260 1.1260 1.0014 0.9642 0.9642 0.8460 0.8460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2915.17868373 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53072614 PAW double counting = 5764.47129302 -5703.06813295 entropy T*S EENTRO = 0.02601675 eigenvalues EBANDS = -559.22006801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27950391 eV energy without entropy = -90.30552066 energy(sigma->0) = -90.28817616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.1222282E-03 (-0.1256698E-05) number of electron 49.9999974 magnetization augmentation part 2.0567424 magnetization Broyden mixing: rms(total) = 0.42905E-03 rms(broyden)= 0.42900E-03 rms(prec ) = 0.58284E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9261 7.3973 4.3532 2.5274 2.5274 1.5623 1.5623 1.0480 1.0480 1.1509 1.1509 0.8471 0.8471 1.0454 0.9119 0.9119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2915.15068981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52931926 PAW double counting = 5763.82162907 -5702.41816686 entropy T*S EENTRO = 0.02601449 eigenvalues EBANDS = -559.24707714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27962614 eV energy without entropy = -90.30564063 energy(sigma->0) = -90.28829764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.4256549E-04 (-0.1699465E-05) number of electron 49.9999974 magnetization augmentation part 2.0568337 magnetization Broyden mixing: rms(total) = 0.48026E-03 rms(broyden)= 0.47961E-03 rms(prec ) = 0.62139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9552 7.5751 4.5740 2.6006 2.6006 2.1759 1.0642 1.0642 1.3708 1.1796 1.1796 1.1978 1.1978 0.8467 0.8467 0.9050 0.9050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2915.13955964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52889809 PAW double counting = 5763.33208602 -5701.92847302 entropy T*S EENTRO = 0.02601345 eigenvalues EBANDS = -559.25797845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27966870 eV energy without entropy = -90.30568215 energy(sigma->0) = -90.28833985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.1732401E-04 (-0.3232751E-06) number of electron 49.9999974 magnetization augmentation part 2.0568114 magnetization Broyden mixing: rms(total) = 0.21733E-03 rms(broyden)= 0.21729E-03 rms(prec ) = 0.27707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9325 7.7323 4.8728 2.9299 2.5647 2.1134 1.0810 1.0810 1.2585 1.2585 1.2617 1.1250 1.1250 0.8468 0.8468 0.9279 0.9279 0.8991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2915.15131243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52961420 PAW double counting = 5763.36517748 -5701.96180282 entropy T*S EENTRO = 0.02601569 eigenvalues EBANDS = -559.24672301 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27968603 eV energy without entropy = -90.30570172 energy(sigma->0) = -90.28835793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1551618E-05 (-0.1939281E-06) number of electron 49.9999974 magnetization augmentation part 2.0568114 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 941.52419366 -Hartree energ DENC = -2915.15144923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52962096 PAW double counting = 5763.40596599 -5702.00258588 entropy T*S EENTRO = 0.02601591 eigenvalues EBANDS = -559.24660019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27968758 eV energy without entropy = -90.30570349 energy(sigma->0) = -90.28835955 -------------------------------------------------------------------------------------------------------- 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 -79.6710 2 -79.5666 3 -79.5466 4 -79.5690 5 -93.0470 6 -93.0599 7 -92.9107 8 -92.6377 9 -39.5849 10 -39.5776 11 -39.6252 12 -39.6109 13 -39.5215 14 -39.4034 15 -39.5782 16 -39.5258 17 -39.5767 18 -44.0434 E-fermi : -5.6875 XC(G=0): -2.6550 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1854 2.00000 2 -23.9427 2.00000 3 -23.5591 2.00000 4 -23.2646 2.00000 5 -14.0959 2.00000 6 -13.4117 2.00000 7 -12.5857 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-.150E+02 0.289E+02 0.822E+01 0.243E-03 -.128E-02 0.576E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66155 2.52413 4.88348 -0.042481 -0.065119 -0.026405 5.42598 4.98903 4.14781 0.029433 0.075941 -0.038933 2.95039 3.50393 6.76570 -0.014534 0.183281 0.091264 2.87903 5.90103 5.66414 0.043882 -0.063497 -0.014679 3.26308 2.29819 5.70562 -0.102527 -0.027835 0.046633 5.92337 3.45958 4.42951 -0.004307 0.131699 -0.001462 2.54978 5.07556 7.05114 0.063973 -0.192170 0.025102 5.60665 6.61853 3.98915 0.046074 0.004062 -0.046905 3.39443 1.05521 6.51132 0.018377 -0.035942 -0.043520 2.15082 2.19299 4.71587 0.039292 0.000096 0.001971 6.48001 2.90462 3.16737 0.010961 -0.061573 0.011664 6.92237 3.44875 5.53634 0.049656 0.026550 -0.023443 1.11620 5.17263 7.41804 -0.151935 0.004049 -0.004929 3.40782 5.55465 8.16449 0.043652 -0.012461 0.018956 4.31571 7.32975 4.19351 0.056596 -0.016528 -0.085461 6.08814 6.91467 2.60249 0.055028 -0.012348 0.079355 6.59039 7.11500 5.00115 0.009284 -0.007576 -0.059537 2.37514 6.66692 5.36346 -0.150423 0.069371 0.070329 ----------------------------------------------------------------------------------- total drift: 0.010293 -0.005202 0.013450 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2796875802 eV energy without entropy= -90.3057034891 energy(sigma->0) = -90.28835955 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.982 0.005 4.221 2 1.231 2.982 0.004 4.217 3 1.234 2.979 0.005 4.218 4 1.241 2.962 0.010 4.213 5 0.670 0.957 0.312 1.940 6 0.669 0.960 0.315 1.944 7 0.673 0.963 0.303 1.938 8 0.685 0.974 0.203 1.862 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.154 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.77 1.16 26.09 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 163.435 User time (sec): 162.139 System time (sec): 1.296 Elapsed time (sec): 163.790 Maximum memory used (kb): 880504. Average memory used (kb): N/A Minor page faults: 158247 Major page faults: 0 Voluntary context switches: 4267