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 21:06:50 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 0.470 0.224 0.487- 5 1.64 6 1.64 2 0.559 0.459 0.388- 6 1.67 8 1.69 3 0.330 0.360 0.673- 5 1.65 7 1.66 4 0.354 0.608 0.552- 7 1.72 8 1.83 5 0.333 0.226 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.307 0.441- 11 1.49 12 1.49 1 1.64 2 1.67 7 0.288 0.520 0.684- 14 1.54 13 1.55 3 1.66 4 1.72 8 0.499 0.609 0.440- 17 1.49 16 1.61 2 1.69 4 1.83 9 0.334 0.110 0.669- 5 1.48 10 0.216 0.226 0.484- 5 1.49 11 0.665 0.234 0.327- 6 1.49 12 0.698 0.322 0.556- 6 1.49 13 0.133 0.518 0.694- 7 1.55 14 0.344 0.559 0.822- 7 1.54 15 0.336 0.820 0.421- 18 0.68 16 0.525 0.686 0.300- 8 1.61 17 0.597 0.676 0.531- 8 1.49 18 0.325 0.810 0.487- 15 0.68 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) 0.469646460 0.224230940 0.486748440 0.559322260 0.459056560 0.388475670 0.330346270 0.359784270 0.672963770 0.354315960 0.608081040 0.551815160 0.332760470 0.225938080 0.576790560 0.603732040 0.307267500 0.440594450 0.288337820 0.519698990 0.683557840 0.499114420 0.608546300 0.439625910 0.334300830 0.110426690 0.669393900 0.215801350 0.225962930 0.484059500 0.664729120 0.234074930 0.326526850 0.697908790 0.321549660 0.555518520 0.133300840 0.517768030 0.693543990 0.343880090 0.558744000 0.822111910 0.335907890 0.819663280 0.420983730 0.525465830 0.685821460 0.300375390 0.596530310 0.676003990 0.530536290 0.324685410 0.809899300 0.487436150 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) 0.46964646 0.22423094 0.48674844 0.55932226 0.45905656 0.38847567 0.33034627 0.35978427 0.67296377 0.35431596 0.60808104 0.55181516 0.33276047 0.22593808 0.57679056 0.60373204 0.30726750 0.44059445 0.28833782 0.51969899 0.68355784 0.49911442 0.60854630 0.43962591 0.33430083 0.11042669 0.66939390 0.21580135 0.22596293 0.48405950 0.66472912 0.23407493 0.32652685 0.69790879 0.32154966 0.55551852 0.13330084 0.51776803 0.69354399 0.34388009 0.55874400 0.82211191 0.33590789 0.81966328 0.42098373 0.52546583 0.68582146 0.30037539 0.59653031 0.67600399 0.53053629 0.32468541 0.80989930 0.48743615 position of ions in cartesian coordinates (Angst): 4.69646460 2.24230940 4.86748440 5.59322260 4.59056560 3.88475670 3.30346270 3.59784270 6.72963770 3.54315960 6.08081040 5.51815160 3.32760470 2.25938080 5.76790560 6.03732040 3.07267500 4.40594450 2.88337820 5.19698990 6.83557840 4.99114420 6.08546300 4.39625910 3.34300830 1.10426690 6.69393900 2.15801350 2.25962930 4.84059500 6.64729120 2.34074930 3.26526850 6.97908790 3.21549660 5.55518520 1.33300840 5.17768030 6.93543990 3.43880090 5.58744000 8.22111910 3.35907890 8.19663280 4.20983730 5.25465830 6.85821460 3.00375390 5.96530310 6.76003990 5.30536290 3.24685410 8.09899300 4.87436150 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3654342E+03 (-0.1422270E+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 = 993.36225643 -Hartree energ DENC = -2798.73448518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.44239532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00075723 eigenvalues EBANDS = -261.36157299 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.43416880 eV energy without entropy = 365.43341157 energy(sigma->0) = 365.43391639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3630414E+03 (-0.3509007E+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 = 993.36225643 -Hartree energ DENC = -2798.73448518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.44239532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00160901 eigenvalues EBANDS = -624.40386550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.39272807 eV energy without entropy = 2.39111906 energy(sigma->0) = 2.39219173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.9788502E+02 (-0.9750839E+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 = 993.36225643 -Hartree energ DENC = -2798.73448518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.44239532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01288899 eigenvalues EBANDS = -722.30016927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.49229572 eV energy without entropy = -95.50518471 energy(sigma->0) = -95.49659205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.4060706E+01 (-0.4046236E+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 = 993.36225643 -Hartree energ DENC = -2798.73448518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.44239532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01277317 eigenvalues EBANDS = -726.36075955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.55300182 eV energy without entropy = -99.56577499 energy(sigma->0) = -99.55725954 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8128944E-01 (-0.8125504E-01) number of electron 50.0000093 magnetization augmentation part 2.6783436 magnetization Broyden mixing: rms(total) = 0.21767E+01 rms(broyden)= 0.21757E+01 rms(prec ) = 0.26977E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2798.73448518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.44239532 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01270226 eigenvalues EBANDS = -726.44197807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.63429126 eV energy without entropy = -99.64699351 energy(sigma->0) = -99.63852534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8567588E+01 (-0.3122457E+01) number of electron 50.0000074 magnetization augmentation part 2.0812530 magnetization Broyden mixing: rms(total) = 0.11365E+01 rms(broyden)= 0.11361E+01 rms(prec ) = 0.12715E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1287 1.1287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2898.49034122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.14008565 PAW double counting = 2986.22642108 -2924.49231220 entropy T*S EENTRO = 0.01171652 eigenvalues EBANDS = -623.45968081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.06670335 eV energy without entropy = -91.07841988 energy(sigma->0) = -91.07060886 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8267873E+00 (-0.1659863E+00) number of electron 50.0000073 magnetization augmentation part 2.0051943 magnetization Broyden mixing: rms(total) = 0.48305E+00 rms(broyden)= 0.48299E+00 rms(prec ) = 0.59093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2467 1.0895 1.4039 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2919.89147799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.97844828 PAW double counting = 4390.99070268 -4329.27707501 entropy T*S EENTRO = 0.01235261 eigenvalues EBANDS = -603.05027419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23991600 eV energy without entropy = -90.25226861 energy(sigma->0) = -90.24403354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3776959E+00 (-0.7222112E-01) number of electron 50.0000075 magnetization augmentation part 2.0297613 magnetization Broyden mixing: rms(total) = 0.16820E+00 rms(broyden)= 0.16817E+00 rms(prec ) = 0.22928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4277 2.1012 1.0910 1.0910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2935.06045128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25144870 PAW double counting = 5039.03223437 -4977.29820072 entropy T*S EENTRO = 0.01250103 eigenvalues EBANDS = -588.79715981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.86222009 eV energy without entropy = -89.87472112 energy(sigma->0) = -89.86638710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8343003E-01 (-0.1418990E-01) number of electron 50.0000075 magnetization augmentation part 2.0226938 magnetization Broyden mixing: rms(total) = 0.51833E-01 rms(broyden)= 0.51805E-01 rms(prec ) = 0.92060E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4414 2.3045 1.0217 1.0217 1.4177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2950.86608314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.23465588 PAW double counting = 5260.92351661 -5199.25137811 entropy T*S EENTRO = 0.01229453 eigenvalues EBANDS = -573.82920346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.77879006 eV energy without entropy = -89.79108459 energy(sigma->0) = -89.78288824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1016673E-01 (-0.2324101E-02) number of electron 50.0000075 magnetization augmentation part 2.0188253 magnetization Broyden mixing: rms(total) = 0.28736E-01 rms(broyden)= 0.28729E-01 rms(prec ) = 0.58398E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5531 2.3047 2.3047 0.9637 1.0962 1.0962 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2957.45530988 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.51193535 PAW double counting = 5273.26805514 -5211.59930750 entropy T*S EENTRO = 0.01255550 eigenvalues EBANDS = -567.50395956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.76862333 eV energy without entropy = -89.78117884 energy(sigma->0) = -89.77280850 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2270799E-02 (-0.1364861E-02) number of electron 50.0000075 magnetization augmentation part 2.0238842 magnetization Broyden mixing: rms(total) = 0.17443E-01 rms(broyden)= 0.17433E-01 rms(prec ) = 0.35994E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4613 2.5105 2.1553 1.0159 1.0159 1.0350 1.0350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2961.28806933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.56712614 PAW double counting = 5218.36759784 -5156.67398166 entropy T*S EENTRO = 0.01295574 eigenvalues EBANDS = -563.75393049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.77089413 eV energy without entropy = -89.78384988 energy(sigma->0) = -89.77521271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1539835E-02 (-0.3314569E-03) number of electron 50.0000075 magnetization augmentation part 2.0198842 magnetization Broyden mixing: rms(total) = 0.10589E-01 rms(broyden)= 0.10585E-01 rms(prec ) = 0.25566E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 2.5937 2.5937 0.9563 1.2423 1.2423 1.0574 1.0574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2963.33177215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.64298590 PAW double counting = 5230.84669509 -5169.15503746 entropy T*S EENTRO = 0.01272572 eigenvalues EBANDS = -561.78543869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.77243397 eV energy without entropy = -89.78515969 energy(sigma->0) = -89.77667587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.4702437E-02 (-0.3988261E-03) number of electron 50.0000075 magnetization augmentation part 2.0230364 magnetization Broyden mixing: rms(total) = 0.10906E-01 rms(broyden)= 0.10901E-01 rms(prec ) = 0.17639E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6396 3.5166 2.4420 2.1133 0.9302 1.0779 1.0779 0.9793 0.9793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2965.11959393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.63880379 PAW double counting = 5208.82108248 -5147.10966376 entropy T*S EENTRO = 0.01264266 eigenvalues EBANDS = -560.01781525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.77713640 eV energy without entropy = -89.78977907 energy(sigma->0) = -89.78135062 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.2266386E-02 (-0.1523466E-03) number of electron 50.0000075 magnetization augmentation part 2.0198994 magnetization Broyden mixing: rms(total) = 0.54942E-02 rms(broyden)= 0.54909E-02 rms(prec ) = 0.95571E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6834 4.1523 2.6905 2.0033 1.1210 1.1210 0.9456 1.0489 1.0342 1.0342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2966.72453209 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.68843894 PAW double counting = 5221.41308449 -5159.70680867 entropy T*S EENTRO = 0.01274270 eigenvalues EBANDS = -558.45973579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.77940279 eV energy without entropy = -89.79214549 energy(sigma->0) = -89.78365036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.2828072E-02 (-0.1683745E-03) number of electron 50.0000075 magnetization augmentation part 2.0208637 magnetization Broyden mixing: rms(total) = 0.65338E-02 rms(broyden)= 0.65295E-02 rms(prec ) = 0.89454E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7522 5.0845 2.6935 2.2061 1.4531 1.0364 1.0364 0.9018 1.0352 1.0373 1.0373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2966.95082096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.67080082 PAW double counting = 5215.77304256 -5154.06500122 entropy T*S EENTRO = 0.01291067 eigenvalues EBANDS = -558.22057035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.78223086 eV energy without entropy = -89.79514153 energy(sigma->0) = -89.78653442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 941 total energy-change (2. order) :-0.1263614E-02 (-0.4208464E-04) number of electron 50.0000075 magnetization augmentation part 2.0207600 magnetization Broyden mixing: rms(total) = 0.31179E-02 rms(broyden)= 0.31167E-02 rms(prec ) = 0.44307E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7435 5.7380 2.6260 2.3494 1.6881 0.9946 0.9946 1.0438 1.0438 0.9021 0.8991 0.8991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2967.12050993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.67408805 PAW double counting = 5217.93154434 -5156.22360081 entropy T*S EENTRO = 0.01282908 eigenvalues EBANDS = -558.05525283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.78349448 eV energy without entropy = -89.79632356 energy(sigma->0) = -89.78777084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.5533446E-03 (-0.1799409E-04) number of electron 50.0000075 magnetization augmentation part 2.0208284 magnetization Broyden mixing: rms(total) = 0.11929E-02 rms(broyden)= 0.11907E-02 rms(prec ) = 0.22858E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8145 6.4980 2.7467 2.4040 2.0295 0.9975 0.9975 1.0361 0.8863 1.0735 1.0735 1.0159 1.0159 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2967.14082406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.67279144 PAW double counting = 5218.54955222 -5156.84173902 entropy T*S EENTRO = 0.01280492 eigenvalues EBANDS = -558.03404094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.78404782 eV energy without entropy = -89.79685274 energy(sigma->0) = -89.78831613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.7776314E-03 (-0.8140106E-05) number of electron 50.0000075 magnetization augmentation part 2.0209605 magnetization Broyden mixing: rms(total) = 0.85985E-03 rms(broyden)= 0.85920E-03 rms(prec ) = 0.13874E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9020 7.1090 3.3678 2.6809 2.1271 1.6253 0.9953 0.9953 1.0447 1.0447 0.8734 0.9398 0.9612 0.9612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2967.09264568 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.66789456 PAW double counting = 5217.90684776 -5156.19880588 entropy T*S EENTRO = 0.01279835 eigenvalues EBANDS = -558.07832218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.78482545 eV energy without entropy = -89.79762380 energy(sigma->0) = -89.78909157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3035249E-03 (-0.2326939E-05) number of electron 50.0000075 magnetization augmentation part 2.0208971 magnetization Broyden mixing: rms(total) = 0.52665E-03 rms(broyden)= 0.52654E-03 rms(prec ) = 0.73840E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9332 7.4361 3.8620 2.4576 2.3684 1.7485 0.9891 0.9891 1.1639 0.9012 0.9562 1.0267 1.0267 1.0697 1.0697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2967.09690056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.66806190 PAW double counting = 5218.80850649 -5157.10080320 entropy T*S EENTRO = 0.01281084 eigenvalues EBANDS = -558.07421207 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.78512898 eV energy without entropy = -89.79793982 energy(sigma->0) = -89.78939926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.9155593E-04 (-0.1112106E-05) number of electron 50.0000075 magnetization augmentation part 2.0208476 magnetization Broyden mixing: rms(total) = 0.24863E-03 rms(broyden)= 0.24826E-03 rms(prec ) = 0.36466E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9909 7.6560 4.4758 2.5858 2.4886 2.0014 1.6147 0.9811 0.9811 1.0549 1.0549 1.0400 1.0400 0.8869 1.0010 1.0010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2967.08716618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.66762243 PAW double counting = 5218.79661792 -5157.08893977 entropy T*S EENTRO = 0.01281219 eigenvalues EBANDS = -558.08357475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.78522053 eV energy without entropy = -89.79803272 energy(sigma->0) = -89.78949126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.4077514E-04 (-0.5782627E-06) number of electron 50.0000075 magnetization augmentation part 2.0208340 magnetization Broyden mixing: rms(total) = 0.27041E-03 rms(broyden)= 0.27034E-03 rms(prec ) = 0.34865E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9396 7.7526 4.5774 2.5427 2.5427 1.9754 1.5809 0.9816 0.9816 1.1343 1.1343 1.0227 1.0227 1.0177 1.0177 0.8750 0.8750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2967.08502050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.66771168 PAW double counting = 5218.60251480 -5156.89478758 entropy T*S EENTRO = 0.01280845 eigenvalues EBANDS = -558.08589578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.78526131 eV energy without entropy = -89.79806976 energy(sigma->0) = -89.78953079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.6061071E-05 (-0.1150090E-06) number of electron 50.0000075 magnetization augmentation part 2.0208340 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 993.36225643 -Hartree energ DENC = -2967.08258429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.66758360 PAW double counting = 5218.50950861 -5156.80175540 entropy T*S EENTRO = 0.01280971 eigenvalues EBANDS = -558.08823723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.78526737 eV energy without entropy = -89.79807708 energy(sigma->0) = -89.78953727 -------------------------------------------------------------------------------------------------------- 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 -79.6718 2 -79.7475 3 -79.5570 4 -79.4409 5 -93.0764 6 -93.2069 7 -93.3785 8 -93.8553 9 -39.6435 10 -39.6646 11 -39.7868 12 -39.7100 13 -39.5717 14 -39.4997 15 -40.9192 16 -39.7504 17 -39.5787 18 -40.9960 E-fermi : -5.5806 XC(G=0): -2.6217 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1086 2.00000 2 -23.6200 2.00000 3 -23.3901 2.00000 4 -22.7640 2.00000 5 -14.0710 2.00000 6 -12.9584 2.00000 7 -12.7183 2.00000 8 -10.8432 2.00000 9 -10.2911 2.00000 10 -9.8568 2.00000 11 -9.4562 2.00000 12 -9.1968 2.00000 13 -8.9679 2.00000 14 -8.8578 2.00000 15 -8.4044 2.00000 16 -8.3017 2.00000 17 -7.9549 2.00000 18 -7.5334 2.00000 19 -7.4580 2.00000 20 -6.9887 2.00000 21 -6.7761 2.00000 22 -6.5575 2.00000 23 -6.1379 2.00059 24 -6.0736 2.00270 25 -5.7432 1.98665 26 -0.8585 -0.00000 27 0.0914 0.00000 28 0.4326 0.00000 29 0.5291 0.00000 30 0.5895 0.00000 31 1.0642 0.00000 32 1.3118 0.00000 33 1.4423 0.00000 34 1.5009 0.00000 35 1.6890 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1090 2.00000 2 -23.6205 2.00000 3 -23.3906 2.00000 4 -22.7645 2.00000 5 -14.0712 2.00000 6 -12.9586 2.00000 7 -12.7188 2.00000 8 -10.8438 2.00000 9 -10.2891 2.00000 10 -9.8574 2.00000 11 -9.4585 2.00000 12 -9.1977 2.00000 13 -8.9685 2.00000 14 -8.8578 2.00000 15 -8.4042 2.00000 16 -8.3025 2.00000 17 -7.9555 2.00000 18 -7.5343 2.00000 19 -7.4590 2.00000 20 -6.9900 2.00000 21 -6.7780 2.00000 22 -6.5588 2.00000 23 -6.1317 2.00069 24 -6.0758 2.00257 25 -5.7498 2.00191 26 -0.8524 -0.00000 27 0.2283 0.00000 28 0.4113 0.00000 29 0.5631 0.00000 30 0.6266 0.00000 31 0.9114 0.00000 32 1.1381 0.00000 33 1.4152 0.00000 34 1.5411 0.00000 35 1.7072 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.317E+02 0.184E+03 0.630E+02 0.324E+02 -.200E+03 -.718E+02 -.436E+00 0.162E+02 0.874E+01 -.105E-03 0.371E-04 0.212E-03 -.103E+03 -.459E+02 0.162E+03 0.106E+03 0.484E+02 -.182E+03 -.408E+01 -.190E+01 0.210E+02 0.450E-03 0.888E-04 -.619E-03 0.550E+02 0.544E+02 -.176E+03 -.476E+02 -.590E+02 0.194E+03 -.749E+01 0.474E+01 -.176E+02 -.137E-03 -.193E-03 0.232E-03 0.796E+02 -.146E+03 0.678E+01 -.874E+02 0.162E+03 -.125E+02 0.892E+01 -.176E+02 0.508E+01 -.373E-04 0.335E-03 0.304E-03 0.118E+03 0.138E+03 -.146E+02 -.120E+03 -.140E+03 0.151E+02 0.221E+01 0.212E+01 -.295E+00 -.744E-03 -.195E-03 0.474E-03 -.169E+03 0.714E+02 0.338E+02 0.171E+03 -.726E+02 -.332E+02 -.325E+01 0.155E+01 -.620E+00 0.524E-03 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ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.7852673694 eV energy without entropy= -89.7980770816 energy(sigma->0) = -89.78953727 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.978 0.005 4.218 2 1.241 2.936 0.005 4.182 3 1.238 2.965 0.005 4.208 4 1.242 2.874 0.004 4.120 5 0.673 0.957 0.306 1.936 6 0.672 0.947 0.295 1.914 7 0.663 0.887 0.261 1.812 8 0.662 0.833 0.217 1.712 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.144 0.001 0.000 0.144 14 0.145 0.001 0.000 0.146 15 0.175 0.002 0.000 0.177 16 0.136 0.000 0.000 0.136 17 0.151 0.001 0.000 0.152 18 0.171 0.002 0.000 0.173 -------------------------------------------------- tot 9.16 15.39 1.10 25.64 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.230 User time (sec): 159.374 System time (sec): 0.856 Elapsed time (sec): 160.431 Maximum memory used (kb): 888568. Average memory used (kb): N/A Minor page faults: 162841 Major page faults: 0 Voluntary context switches: 3683