vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 23:44:37 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 0.469 0.221 0.485- 6 1.64 5 1.66 2 0.540 0.468 0.407- 8 1.63 6 1.63 3 0.328 0.357 0.676- 7 1.64 5 1.65 4 0.365 0.590 0.552- 7 1.65 8 1.69 5 0.331 0.227 0.576- 9 1.48 10 1.49 3 1.65 1 1.66 6 0.594 0.319 0.443- 11 1.49 12 1.50 2 1.63 1 1.64 7 0.295 0.517 0.682- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.499 0.619 0.451- 17 1.49 16 1.52 2 1.63 4 1.69 9 0.328 0.107 0.663- 5 1.48 10 0.215 0.232 0.482- 5 1.49 11 0.657 0.267 0.319- 6 1.49 12 0.690 0.335 0.557- 6 1.50 13 0.148 0.539 0.676- 7 1.49 14 0.349 0.570 0.809- 7 1.48 15 0.369 0.785 0.425- 16 0.504 0.682 0.313- 8 1.52 17 0.599 0.692 0.534- 8 1.49 18 0.328 0.745 0.478- 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) 0.468933800 0.220883120 0.485159320 0.540439390 0.468455900 0.407220170 0.328417750 0.357013590 0.676395470 0.365361600 0.590277470 0.551821810 0.330570650 0.226553730 0.576130980 0.593671590 0.318937930 0.443425180 0.295224540 0.517420010 0.681772070 0.498707190 0.619297570 0.451368870 0.328455650 0.107106810 0.663345270 0.215306280 0.231790880 0.481932110 0.656815900 0.266770860 0.319067370 0.689912300 0.334904590 0.557054660 0.148354790 0.539078410 0.676023730 0.349206940 0.570227000 0.809415260 0.369343650 0.784638110 0.425329640 0.504172940 0.682164420 0.313460670 0.598979730 0.691844900 0.533994060 0.328211410 0.745152650 0.478141330 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) 0.46893380 0.22088312 0.48515932 0.54043939 0.46845590 0.40722017 0.32841775 0.35701359 0.67639547 0.36536160 0.59027747 0.55182181 0.33057065 0.22655373 0.57613098 0.59367159 0.31893793 0.44342518 0.29522454 0.51742001 0.68177207 0.49870719 0.61929757 0.45136887 0.32845565 0.10710681 0.66334527 0.21530628 0.23179088 0.48193211 0.65681590 0.26677086 0.31906737 0.68991230 0.33490459 0.55705466 0.14835479 0.53907841 0.67602373 0.34920694 0.57022700 0.80941526 0.36934365 0.78463811 0.42532964 0.50417294 0.68216442 0.31346067 0.59897973 0.69184490 0.53399406 0.32821141 0.74515265 0.47814133 position of ions in cartesian coordinates (Angst): 4.68933800 2.20883120 4.85159320 5.40439390 4.68455900 4.07220170 3.28417750 3.57013590 6.76395470 3.65361600 5.90277470 5.51821810 3.30570650 2.26553730 5.76130980 5.93671590 3.18937930 4.43425180 2.95224540 5.17420010 6.81772070 4.98707190 6.19297570 4.51368870 3.28455650 1.07106810 6.63345270 2.15306280 2.31790880 4.81932110 6.56815900 2.66770860 3.19067370 6.89912300 3.34904590 5.57054660 1.48354790 5.39078410 6.76023730 3.49206940 5.70227000 8.09415260 3.69343650 7.84638110 4.25329640 5.04172940 6.82164420 3.13460670 5.98979730 6.91844900 5.33994060 3.28211410 7.45152650 4.78141330 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3759909E+03 (-0.1431352E+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 = 1150.36348271 -Hartree energ DENC = -2939.76231806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65014367 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00213162 eigenvalues EBANDS = -267.98313122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.99086347 eV energy without entropy = 375.99299509 energy(sigma->0) = 375.99157401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3717743E+03 (-0.3594570E+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 = 1150.36348271 -Hartree energ DENC = -2939.76231806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65014367 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00311797 eigenvalues EBANDS = -639.76269516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.21654913 eV energy without entropy = 4.21343115 energy(sigma->0) = 4.21550980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9975497E+02 (-0.9943337E+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 = 1150.36348271 -Hartree energ DENC = -2939.76231806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65014367 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01536526 eigenvalues EBANDS = -739.52990774 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.53841616 eV energy without entropy = -95.55378142 energy(sigma->0) = -95.54353791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4570004E+01 (-0.4558775E+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 = 1150.36348271 -Hartree energ DENC = -2939.76231806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65014367 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01674574 eigenvalues EBANDS = -744.10129230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.10842025 eV energy without entropy = -100.12516599 energy(sigma->0) = -100.11400216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9438145E-01 (-0.9434155E-01) number of electron 50.0000044 magnetization augmentation part 2.7015724 magnetization Broyden mixing: rms(total) = 0.22645E+01 rms(broyden)= 0.22637E+01 rms(prec ) = 0.27670E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -2939.76231806 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.65014367 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01646687 eigenvalues EBANDS = -744.19539489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20280170 eV energy without entropy = -100.21926857 energy(sigma->0) = -100.20829066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8619841E+01 (-0.3077817E+01) number of electron 50.0000036 magnetization augmentation part 2.1349276 magnetization Broyden mixing: rms(total) = 0.11796E+01 rms(broyden)= 0.11793E+01 rms(prec ) = 0.13116E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1916 1.1916 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3042.31918775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.36576652 PAW double counting = 3149.37404296 -3087.75657028 entropy T*S EENTRO = 0.01843972 eigenvalues EBANDS = -638.26408538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.58296030 eV energy without entropy = -91.60140002 energy(sigma->0) = -91.58910688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8456597E+00 (-0.1691620E+00) number of electron 50.0000036 magnetization augmentation part 2.0452880 magnetization Broyden mixing: rms(total) = 0.48136E+00 rms(broyden)= 0.48129E+00 rms(prec ) = 0.58661E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2746 1.1184 1.4309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3069.46518414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.49692574 PAW double counting = 4848.26194118 -4786.76774512 entropy T*S EENTRO = 0.01773776 eigenvalues EBANDS = -612.27960998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73730064 eV energy without entropy = -90.75503841 energy(sigma->0) = -90.74321323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3848272E+00 (-0.5387524E-01) number of electron 50.0000036 magnetization augmentation part 2.0646773 magnetization Broyden mixing: rms(total) = 0.16500E+00 rms(broyden)= 0.16499E+00 rms(prec ) = 0.22654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4700 2.1859 1.1120 1.1120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3085.47421473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.75807323 PAW double counting = 5602.15862886 -5540.66743018 entropy T*S EENTRO = 0.01587803 eigenvalues EBANDS = -597.14204256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35247343 eV energy without entropy = -90.36835146 energy(sigma->0) = -90.35776611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8986424E-01 (-0.1306159E-01) number of electron 50.0000036 magnetization augmentation part 2.0675098 magnetization Broyden mixing: rms(total) = 0.42321E-01 rms(broyden)= 0.42301E-01 rms(prec ) = 0.87513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5588 2.4140 1.0988 1.0988 1.6236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3101.87250503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75721971 PAW double counting = 5899.52605988 -5838.08570945 entropy T*S EENTRO = 0.01473746 eigenvalues EBANDS = -581.60104567 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26260919 eV energy without entropy = -90.27734665 energy(sigma->0) = -90.26752168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9899092E-02 (-0.4766588E-02) number of electron 50.0000036 magnetization augmentation part 2.0571710 magnetization Broyden mixing: rms(total) = 0.31432E-01 rms(broyden)= 0.31420E-01 rms(prec ) = 0.55195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6471 2.4857 2.4857 0.9488 1.1576 1.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3111.90864457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15070707 PAW double counting = 5916.84984028 -5855.42405633 entropy T*S EENTRO = 0.01419255 eigenvalues EBANDS = -571.93338300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25271010 eV energy without entropy = -90.26690265 energy(sigma->0) = -90.25744095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4715965E-02 (-0.1312854E-02) number of electron 50.0000036 magnetization augmentation part 2.0643986 magnetization Broyden mixing: rms(total) = 0.16240E-01 rms(broyden)= 0.16232E-01 rms(prec ) = 0.31463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5975 2.6811 2.2742 0.9361 1.1572 1.1572 1.3789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3113.38918607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05963211 PAW double counting = 5825.76803852 -5764.29433234 entropy T*S EENTRO = 0.01400633 eigenvalues EBANDS = -570.41421853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25742607 eV energy without entropy = -90.27143240 energy(sigma->0) = -90.26209485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.2010300E-02 (-0.2654747E-03) number of electron 50.0000036 magnetization augmentation part 2.0646425 magnetization Broyden mixing: rms(total) = 0.13076E-01 rms(broyden)= 0.13075E-01 rms(prec ) = 0.22887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6942 3.1726 2.6290 1.6471 0.9542 1.1361 1.1603 1.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3115.85402365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.14660056 PAW double counting = 5845.03013477 -5783.55567202 entropy T*S EENTRO = 0.01379113 eigenvalues EBANDS = -568.03890105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25943637 eV energy without entropy = -90.27322749 energy(sigma->0) = -90.26403341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.4787163E-02 (-0.3848297E-03) number of electron 50.0000036 magnetization augmentation part 2.0601732 magnetization Broyden mixing: rms(total) = 0.75165E-02 rms(broyden)= 0.75085E-02 rms(prec ) = 0.12165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7186 3.8144 2.4698 2.2620 0.9478 1.1065 1.1065 1.0211 1.0211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3118.13885542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18809359 PAW double counting = 5852.59580394 -5791.12245010 entropy T*S EENTRO = 0.01354814 eigenvalues EBANDS = -565.79899758 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26422353 eV energy without entropy = -90.27777167 energy(sigma->0) = -90.26873958 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1636316E-02 (-0.5070213E-04) number of electron 50.0000036 magnetization augmentation part 2.0606473 magnetization Broyden mixing: rms(total) = 0.58050E-02 rms(broyden)= 0.58048E-02 rms(prec ) = 0.89394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8330 4.8212 2.5254 2.5254 1.2177 1.2177 0.9213 1.0963 1.0859 1.0859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3118.62305398 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19631258 PAW double counting = 5855.39305155 -5793.91697372 entropy T*S EENTRO = 0.01357061 eigenvalues EBANDS = -565.32740079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26585985 eV energy without entropy = -90.27943045 energy(sigma->0) = -90.27038338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3199816E-02 (-0.8804502E-04) number of electron 50.0000036 magnetization augmentation part 2.0612872 magnetization Broyden mixing: rms(total) = 0.35594E-02 rms(broyden)= 0.35563E-02 rms(prec ) = 0.52057E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8702 5.7536 2.6898 2.3114 1.7404 1.1109 1.1109 0.9459 0.9459 1.0464 1.0464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3118.99485043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.19758088 PAW double counting = 5854.63891530 -5793.16492776 entropy T*S EENTRO = 0.01367877 eigenvalues EBANDS = -564.95809032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26905966 eV energy without entropy = -90.28273843 energy(sigma->0) = -90.27361925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.9848242E-03 (-0.1849416E-04) number of electron 50.0000036 magnetization augmentation part 2.0620570 magnetization Broyden mixing: rms(total) = 0.28923E-02 rms(broyden)= 0.28916E-02 rms(prec ) = 0.40143E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8373 6.0416 2.7505 2.4933 1.7683 1.1169 1.1169 0.9039 1.0140 1.0140 0.9955 0.9955 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3118.86467148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18336329 PAW double counting = 5849.13150962 -5787.65546138 entropy T*S EENTRO = 0.01367389 eigenvalues EBANDS = -565.07709232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27004449 eV energy without entropy = -90.28371837 energy(sigma->0) = -90.27460245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.5899550E-03 (-0.8388035E-05) number of electron 50.0000036 magnetization augmentation part 2.0621975 magnetization Broyden mixing: rms(total) = 0.14656E-02 rms(broyden)= 0.14647E-02 rms(prec ) = 0.21876E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9964 6.9935 3.3814 2.5578 2.3157 1.0860 1.0860 1.4082 1.0802 1.0802 0.9197 1.0240 1.0240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3118.88471368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18324234 PAW double counting = 5851.29793009 -5789.82194380 entropy T*S EENTRO = 0.01362588 eigenvalues EBANDS = -565.05740919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27063444 eV energy without entropy = -90.28426032 energy(sigma->0) = -90.27517640 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.6447829E-03 (-0.9624936E-05) number of electron 50.0000036 magnetization augmentation part 2.0619214 magnetization Broyden mixing: rms(total) = 0.97106E-03 rms(broyden)= 0.97055E-03 rms(prec ) = 0.12336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9587 7.2658 3.7306 2.6082 2.2345 1.5959 1.0382 1.0382 1.0774 1.0774 0.9152 0.9152 0.9832 0.9832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3118.83330479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.17953964 PAW double counting = 5852.30136427 -5790.82580214 entropy T*S EENTRO = 0.01361555 eigenvalues EBANDS = -565.10532566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27127922 eV energy without entropy = -90.28489477 energy(sigma->0) = -90.27581774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.6716501E-04 (-0.5001111E-06) number of electron 50.0000036 magnetization augmentation part 2.0618497 magnetization Broyden mixing: rms(total) = 0.85819E-03 rms(broyden)= 0.85813E-03 rms(prec ) = 0.10915E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0308 7.6488 4.1471 2.5414 2.5414 1.8853 1.1164 1.1164 1.1822 1.1822 0.9282 1.0281 1.0281 1.0430 1.0430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3118.84311020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18032112 PAW double counting = 5852.88959836 -5791.41417761 entropy T*S EENTRO = 0.01362251 eigenvalues EBANDS = -565.09623447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27134639 eV energy without entropy = -90.28496890 energy(sigma->0) = -90.27588722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1012722E-03 (-0.1867914E-05) number of electron 50.0000036 magnetization augmentation part 2.0617213 magnetization Broyden mixing: rms(total) = 0.36893E-03 rms(broyden)= 0.36843E-03 rms(prec ) = 0.48521E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9541 7.6781 4.3486 2.6074 2.6074 1.8923 1.1202 1.1202 1.1716 1.1716 0.9366 1.0654 1.0462 1.0048 1.0048 0.5366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3118.83795886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18072325 PAW double counting = 5852.52061359 -5791.04547081 entropy T*S EENTRO = 0.01364744 eigenvalues EBANDS = -565.10163617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27144766 eV energy without entropy = -90.28509510 energy(sigma->0) = -90.27599681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.9118390E-05 (-0.4737279E-06) number of electron 50.0000036 magnetization augmentation part 2.0617213 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1150.36348271 -Hartree energ DENC = -3118.83355649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.18042259 PAW double counting = 5852.31261990 -5790.83739995 entropy T*S EENTRO = 0.01364807 eigenvalues EBANDS = -565.10582481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27145678 eV energy without entropy = -90.28510485 energy(sigma->0) = -90.27600614 -------------------------------------------------------------------------------------------------------- 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 -79.6326 2 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0.0000 band No. band energies occupation 1 -24.2996 2.00000 2 -23.7664 2.00000 3 -23.7142 2.00000 4 -23.1464 2.00000 5 -14.3463 2.00000 6 -13.1210 2.00000 7 -13.0198 2.00000 8 -11.2680 2.00000 9 -10.7326 2.00000 10 -10.0349 2.00000 11 -9.5753 2.00000 12 -9.2613 2.00000 13 -9.1591 2.00000 14 -8.9327 2.00000 15 -8.4716 2.00000 16 -8.3600 2.00000 17 -7.9957 2.00000 18 -7.5041 2.00000 19 -7.4503 2.00000 20 -7.0497 2.00000 21 -6.9079 2.00000 22 -6.4799 2.00000 23 -6.1614 2.00038 24 -6.0406 2.00618 25 -5.7552 1.99869 26 0.2487 0.00000 27 0.2736 0.00000 28 0.4181 0.00000 29 0.6547 0.00000 30 0.7650 0.00000 31 1.0043 0.00000 32 1.3931 0.00000 33 1.4185 0.00000 34 1.5993 0.00000 35 1.7436 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2995 2.00000 2 -23.7663 2.00000 3 -23.7144 2.00000 4 -23.1463 2.00000 5 -14.3451 2.00000 6 -13.1245 2.00000 7 -13.0201 2.00000 8 -11.2597 2.00000 9 -10.7304 2.00000 10 -10.0436 2.00000 11 -9.5799 2.00000 12 -9.2683 2.00000 13 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0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0640666 2.5051579 -4.7657998 -2.5191600 -0.5776583 1.7018613 in kB -4.9091780 4.0137073 -7.6356565 -4.0361411 -0.9255110 2.7266836 external PRESSURE = -2.8437091 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.237E-03 -.282E-03 -.399E+02 -.333E+02 -.184E+02 0.421E+02 0.348E+02 0.202E+02 -.214E+01 -.156E+01 -.172E+01 0.940E-04 0.214E-03 0.160E-03 0.331E+02 -.325E+02 0.173E+01 -.358E+02 0.313E+02 0.994E+00 0.277E+01 0.234E+01 -.328E+01 -.916E-04 -.903E-04 0.262E-03 ----------------------------------------------------------------------------------------------- 0.179E+01 -.173E+02 -.126E+02 0.355E-13 0.107E-13 0.732E-13 -.178E+01 0.173E+02 0.126E+02 -.972E-03 -.262E-02 -.188E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68934 2.20883 4.85159 -0.230089 -0.021274 0.242912 5.40439 4.68456 4.07220 0.340875 -0.333505 -0.130545 3.28418 3.57014 6.76395 -0.011005 -0.244402 0.035993 3.65362 5.90277 5.51822 0.261151 -0.370675 0.065035 3.30571 2.26554 5.76131 0.226141 -0.079951 -0.132237 5.93672 3.18938 4.43425 0.319705 0.019985 -0.036664 2.95225 5.17420 6.81772 0.193062 0.056391 -0.241153 4.98707 6.19298 4.51369 -0.075231 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.965 0.005 4.209 2 1.237 2.992 0.005 4.233 3 1.237 2.973 0.005 4.216 4 1.236 2.970 0.005 4.211 5 0.673 0.953 0.300 1.926 6 0.673 0.964 0.314 1.951 7 0.672 0.958 0.308 1.939 8 0.666 0.927 0.298 1.891 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.159 0.001 0.000 0.161 16 0.149 0.001 0.000 0.150 17 0.152 0.001 0.000 0.153 18 0.149 0.002 0.000 0.151 -------------------------------------------------- tot 9.16 15.71 1.24 26.11 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 153.648 User time (sec): 152.788 System time (sec): 0.860 Elapsed time (sec): 153.823 Maximum memory used (kb): 889244. Average memory used (kb): N/A Minor page faults: 161724 Major page faults: 0 Voluntary context switches: 3969