vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 03:40:15 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 0.471 0.228 0.493- 6 1.64 5 1.64 2 0.584 0.460 0.410- 8 1.64 6 1.65 3 0.318 0.349 0.679- 5 1.64 7 1.65 4 0.376 0.572 0.542- 7 1.62 8 1.66 5 0.330 0.220 0.577- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.610 0.302 0.449- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.302 0.513 0.673- 13 1.49 14 1.49 4 1.62 3 1.65 8 0.511 0.601 0.451- 16 1.48 17 1.49 2 1.64 4 1.66 9 0.329 0.095 0.657- 5 1.49 10 0.218 0.223 0.479- 5 1.49 11 0.663 0.231 0.330- 6 1.48 12 0.706 0.294 0.563- 6 1.49 13 0.158 0.548 0.659- 7 1.49 14 0.364 0.569 0.796- 7 1.49 15 0.321 0.887 0.457- 18 0.75 16 0.464 0.671 0.329- 8 1.48 17 0.607 0.682 0.531- 8 1.49 18 0.275 0.828 0.456- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471155480 0.227871330 0.493158670 0.584495970 0.459959750 0.409518580 0.318434640 0.348599730 0.679356440 0.376320800 0.571722590 0.541661060 0.330243780 0.220494670 0.577103930 0.610437290 0.301928930 0.449201750 0.301639060 0.512621340 0.673143810 0.511494930 0.600864980 0.450505290 0.328668670 0.095098060 0.657386690 0.218014290 0.223499430 0.479193510 0.662679090 0.230520700 0.329958920 0.706426330 0.294344840 0.563084080 0.157854910 0.548349980 0.658635450 0.364400080 0.568672480 0.796095020 0.321484360 0.887208580 0.456549560 0.463637270 0.671414040 0.329384390 0.607321850 0.681842180 0.530943500 0.275377430 0.827504280 0.456177160 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) 0.47115548 0.22787133 0.49315867 0.58449597 0.45995975 0.40951858 0.31843464 0.34859973 0.67935644 0.37632080 0.57172259 0.54166106 0.33024378 0.22049467 0.57710393 0.61043729 0.30192893 0.44920175 0.30163906 0.51262134 0.67314381 0.51149493 0.60086498 0.45050529 0.32866867 0.09509806 0.65738669 0.21801429 0.22349943 0.47919351 0.66267909 0.23052070 0.32995892 0.70642633 0.29434484 0.56308408 0.15785491 0.54834998 0.65863545 0.36440008 0.56867248 0.79609502 0.32148436 0.88720858 0.45654956 0.46363727 0.67141404 0.32938439 0.60732185 0.68184218 0.53094350 0.27537743 0.82750428 0.45617716 position of ions in cartesian coordinates (Angst): 4.71155480 2.27871330 4.93158670 5.84495970 4.59959750 4.09518580 3.18434640 3.48599730 6.79356440 3.76320800 5.71722590 5.41661060 3.30243780 2.20494670 5.77103930 6.10437290 3.01928930 4.49201750 3.01639060 5.12621340 6.73143810 5.11494930 6.00864980 4.50505290 3.28668670 0.95098060 6.57386690 2.18014290 2.23499430 4.79193510 6.62679090 2.30520700 3.29958920 7.06426330 2.94344840 5.63084080 1.57854910 5.48349980 6.58635450 3.64400080 5.68672480 7.96095020 3.21484360 8.87208580 4.56549560 4.63637270 6.71414040 3.29384390 6.07321850 6.81842180 5.30943500 2.75377430 8.27504280 4.56177160 -------------------------------------------------------------------------------------------------------- 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 1348 Maximum index for augmentation-charges 4058 (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) : 0.3745139E+03 (-0.1428075E+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 = 1078.63848152 -Hartree energ DENC = -2869.67090207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09025263 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00797784 eigenvalues EBANDS = -267.27673352 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.51389439 eV energy without entropy = 374.50591655 energy(sigma->0) = 374.51123511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3706811E+03 (-0.3585714E+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 = 1078.63848152 -Hartree energ DENC = -2869.67090207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09025263 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00147934 eigenvalues EBANDS = -637.95135227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.83277714 eV energy without entropy = 3.83129780 energy(sigma->0) = 3.83228403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1005015E+03 (-0.1001921E+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 = 1078.63848152 -Hartree energ DENC = -2869.67090207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09025263 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01480287 eigenvalues EBANDS = -738.46614367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.66869073 eV energy without entropy = -96.68349359 energy(sigma->0) = -96.67362501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4569449E+01 (-0.4556661E+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 = 1078.63848152 -Hartree energ DENC = -2869.67090207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09025263 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01908308 eigenvalues EBANDS = -743.03987324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.23814008 eV energy without entropy = -101.25722316 energy(sigma->0) = -101.24450111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8963401E-01 (-0.8958430E-01) number of electron 50.0000137 magnetization augmentation part 2.7045031 magnetization Broyden mixing: rms(total) = 0.22746E+01 rms(broyden)= 0.22737E+01 rms(prec ) = 0.27778E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -2869.67090207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09025263 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01867519 eigenvalues EBANDS = -743.12909935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32777409 eV energy without entropy = -101.34644928 energy(sigma->0) = -101.33399916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8696709E+01 (-0.3101436E+01) number of electron 50.0000116 magnetization augmentation part 2.1368776 magnetization Broyden mixing: rms(total) = 0.11896E+01 rms(broyden)= 0.11893E+01 rms(prec ) = 0.13220E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1923 1.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -2971.93921722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.93014666 PAW double counting = 3162.28714028 -3100.68593290 entropy T*S EENTRO = 0.02177142 eigenvalues EBANDS = -637.51860626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.63106528 eV energy without entropy = -92.65283671 energy(sigma->0) = -92.63832243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8629782E+00 (-0.1762253E+00) number of electron 50.0000115 magnetization augmentation part 2.0491705 magnetization Broyden mixing: rms(total) = 0.47955E+00 rms(broyden)= 0.47949E+00 rms(prec ) = 0.58306E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.1202 1.4335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -2998.72862102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.12451398 PAW double counting = 4888.17503747 -4826.70510089 entropy T*S EENTRO = 0.01862464 eigenvalues EBANDS = -611.92617403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76808712 eV energy without entropy = -91.78671176 energy(sigma->0) = -91.77429533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3747893E+00 (-0.5431175E-01) number of electron 50.0000116 magnetization augmentation part 2.0689673 magnetization Broyden mixing: rms(total) = 0.16282E+00 rms(broyden)= 0.16281E+00 rms(prec ) = 0.22183E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.1947 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3014.21775467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41406472 PAW double counting = 5654.60554701 -5593.14681742 entropy T*S EENTRO = 0.01614288 eigenvalues EBANDS = -597.33811303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.39329779 eV energy without entropy = -91.40944067 energy(sigma->0) = -91.39867875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8193255E-01 (-0.1308385E-01) number of electron 50.0000116 magnetization augmentation part 2.0706713 magnetization Broyden mixing: rms(total) = 0.42136E-01 rms(broyden)= 0.42114E-01 rms(prec ) = 0.84774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5762 2.4356 1.0959 1.0959 1.6772 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3030.00360134 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42147431 PAW double counting = 5960.60808402 -5899.20431534 entropy T*S EENTRO = 0.01609850 eigenvalues EBANDS = -582.42273810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31136523 eV energy without entropy = -91.32746373 energy(sigma->0) = -91.31673140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 773 total energy-change (2. order) : 0.8285978E-02 (-0.4287310E-02) number of electron 50.0000115 magnetization augmentation part 2.0606111 magnetization Broyden mixing: rms(total) = 0.29371E-01 rms(broyden)= 0.29359E-01 rms(prec ) = 0.52159E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6468 2.4816 2.4816 0.9527 1.1589 1.1589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3039.77304897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80486153 PAW double counting = 5973.72131706 -5912.33142819 entropy T*S EENTRO = 0.01672561 eigenvalues EBANDS = -573.01513902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30307926 eV energy without entropy = -91.31980487 energy(sigma->0) = -91.30865446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4553067E-02 (-0.1144902E-02) number of electron 50.0000115 magnetization augmentation part 2.0670925 magnetization Broyden mixing: rms(total) = 0.13355E-01 rms(broyden)= 0.13347E-01 rms(prec ) = 0.28977E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6492 2.7898 1.9894 1.8395 0.9551 1.1605 1.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3041.11244737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72108866 PAW double counting = 5895.18073176 -5833.74543092 entropy T*S EENTRO = 0.01666147 eigenvalues EBANDS = -571.64186864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30763232 eV energy without entropy = -91.32429379 energy(sigma->0) = -91.31318615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 622 total energy-change (2. order) :-0.3080665E-02 (-0.2604790E-03) number of electron 50.0000115 magnetization augmentation part 2.0675719 magnetization Broyden mixing: rms(total) = 0.10389E-01 rms(broyden)= 0.10388E-01 rms(prec ) = 0.18843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7572 3.4875 2.5116 2.0496 1.1479 1.1479 0.9779 0.9779 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3043.98059189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81540616 PAW double counting = 5911.90063077 -5850.46226640 entropy T*S EENTRO = 0.01661737 eigenvalues EBANDS = -568.87414171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31071299 eV energy without entropy = -91.32733036 energy(sigma->0) = -91.31625211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3396410E-02 (-0.1279197E-03) number of electron 50.0000115 magnetization augmentation part 2.0657164 magnetization Broyden mixing: rms(total) = 0.44336E-02 rms(broyden)= 0.44313E-02 rms(prec ) = 0.90976E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8159 4.0837 2.4730 2.1941 0.9482 1.3204 1.1427 1.1824 1.1824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3045.58317484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83103729 PAW double counting = 5911.44738113 -5850.00905667 entropy T*S EENTRO = 0.01667558 eigenvalues EBANDS = -567.29060460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31410940 eV energy without entropy = -91.33078497 energy(sigma->0) = -91.31966792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3338080E-02 (-0.7299426E-04) number of electron 50.0000115 magnetization augmentation part 2.0652348 magnetization Broyden mixing: rms(total) = 0.34143E-02 rms(broyden)= 0.34117E-02 rms(prec ) = 0.57532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8934 5.3675 2.6609 2.2966 1.4466 0.9266 1.0990 1.0990 1.0722 1.0722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3046.20146942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83549623 PAW double counting = 5916.23659866 -5854.79958045 entropy T*S EENTRO = 0.01673041 eigenvalues EBANDS = -566.67885562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31744748 eV energy without entropy = -91.33417789 energy(sigma->0) = -91.32302428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1270894E-02 (-0.1665393E-04) number of electron 50.0000115 magnetization augmentation part 2.0646812 magnetization Broyden mixing: rms(total) = 0.33645E-02 rms(broyden)= 0.33640E-02 rms(prec ) = 0.48411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9519 5.9579 2.7349 2.3548 1.9162 0.9554 0.9554 1.1234 1.1234 1.1990 1.1990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3046.41182693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84056806 PAW double counting = 5918.70530624 -5857.26995531 entropy T*S EENTRO = 0.01671056 eigenvalues EBANDS = -566.47315372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31871837 eV energy without entropy = -91.33542894 energy(sigma->0) = -91.32428856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1467633E-02 (-0.3878564E-04) number of electron 50.0000115 magnetization augmentation part 2.0656666 magnetization Broyden mixing: rms(total) = 0.21268E-02 rms(broyden)= 0.21241E-02 rms(prec ) = 0.29899E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0044 6.8457 3.1725 2.5314 1.9710 1.1620 1.1620 1.2357 0.9577 0.9577 1.0264 1.0264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3046.31038201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82885018 PAW double counting = 5913.25276957 -5851.81507214 entropy T*S EENTRO = 0.01665689 eigenvalues EBANDS = -566.56664121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32018600 eV energy without entropy = -91.33684289 energy(sigma->0) = -91.32573830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.3600159E-03 (-0.6909026E-05) number of electron 50.0000115 magnetization augmentation part 2.0657751 magnetization Broyden mixing: rms(total) = 0.12893E-02 rms(broyden)= 0.12888E-02 rms(prec ) = 0.17325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9644 6.9624 3.3018 2.5655 2.1699 1.4686 1.0095 1.0095 1.1317 1.1317 0.9523 0.9523 0.9180 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3046.29596578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82750526 PAW double counting = 5913.73862656 -5852.30105716 entropy T*S EENTRO = 0.01667385 eigenvalues EBANDS = -566.57996147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32054602 eV energy without entropy = -91.33721987 energy(sigma->0) = -91.32610397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2340337E-03 (-0.4029732E-05) number of electron 50.0000115 magnetization augmentation part 2.0657406 magnetization Broyden mixing: rms(total) = 0.10518E-02 rms(broyden)= 0.10514E-02 rms(prec ) = 0.13067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0008 7.1610 3.8636 2.5143 2.5143 1.7340 1.1650 1.1650 1.0867 1.0867 0.9180 0.9180 0.9423 0.9423 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3046.26705694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82586705 PAW double counting = 5913.02643399 -5851.58863274 entropy T*S EENTRO = 0.01668071 eigenvalues EBANDS = -566.60770485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32078005 eV energy without entropy = -91.33746076 energy(sigma->0) = -91.32634029 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1088918E-03 (-0.1451979E-05) number of electron 50.0000115 magnetization augmentation part 2.0655237 magnetization Broyden mixing: rms(total) = 0.53195E-03 rms(broyden)= 0.53174E-03 rms(prec ) = 0.70005E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0285 7.6050 4.3383 2.7675 2.3739 1.8852 0.9828 0.9828 1.0000 1.1219 1.1219 1.1170 1.1170 0.9930 0.9930 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3046.28003215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82704607 PAW double counting = 5914.13297609 -5852.69562654 entropy T*S EENTRO = 0.01668520 eigenvalues EBANDS = -566.59557034 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32088895 eV energy without entropy = -91.33757415 energy(sigma->0) = -91.32645068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3423301E-04 (-0.6309039E-06) number of electron 50.0000115 magnetization augmentation part 2.0654143 magnetization Broyden mixing: rms(total) = 0.22134E-03 rms(broyden)= 0.22108E-03 rms(prec ) = 0.30855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0094 7.7294 4.5457 2.5828 2.5828 1.9881 1.0030 1.0030 1.3698 1.1858 1.1858 1.1246 1.1246 0.9134 0.9134 0.8890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3046.28742513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82783299 PAW double counting = 5914.38846011 -5852.95125758 entropy T*S EENTRO = 0.01667963 eigenvalues EBANDS = -566.58884593 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32092318 eV energy without entropy = -91.33760281 energy(sigma->0) = -91.32648306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 426 total energy-change (2. order) :-0.1914434E-04 (-0.5007250E-06) number of electron 50.0000115 magnetization augmentation part 2.0654423 magnetization Broyden mixing: rms(total) = 0.22809E-03 rms(broyden)= 0.22790E-03 rms(prec ) = 0.29311E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0201 7.9161 4.8459 2.7642 2.7642 2.1714 1.7884 1.0068 1.0068 1.1345 1.1345 0.9119 0.9119 1.0117 1.0117 0.9707 0.9707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3046.28036520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82749181 PAW double counting = 5914.17603178 -5852.73874944 entropy T*S EENTRO = 0.01667638 eigenvalues EBANDS = -566.59566036 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32094232 eV energy without entropy = -91.33761871 energy(sigma->0) = -91.32650112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.7672224E-05 (-0.1246685E-06) number of electron 50.0000115 magnetization augmentation part 2.0654423 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.63848152 -Hartree energ DENC = -3046.27948839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82745568 PAW double counting = 5914.11719354 -5852.67990623 entropy T*S EENTRO = 0.01667710 eigenvalues EBANDS = -566.59651442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32095000 eV energy without entropy = -91.33762710 energy(sigma->0) = -91.32650903 -------------------------------------------------------------------------------------------------------- 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 -79.6950 2 -79.7510 3 -79.6741 4 -79.7142 5 -93.1319 6 -93.1632 7 -93.0996 8 -93.1985 9 -39.6907 10 -39.6370 11 -39.6777 12 -39.6311 13 -39.6431 14 -39.6680 15 -40.4111 16 -39.7642 17 -39.7028 18 -40.4198 E-fermi : -5.7231 XC(G=0): -2.6003 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3257 2.00000 2 -23.8037 2.00000 3 -23.7773 2.00000 4 -23.2345 2.00000 5 -14.3103 2.00000 6 -13.1592 2.00000 7 -12.9772 2.00000 8 -11.0771 2.00000 9 -10.2720 2.00000 10 -9.6297 2.00000 11 -9.4078 2.00000 12 -9.1852 2.00000 13 -9.1531 2.00000 14 -9.0287 2.00000 15 -8.7650 2.00000 16 -8.5514 2.00000 17 -8.1445 2.00000 18 -7.6528 2.00000 19 -7.5756 2.00000 20 -7.1916 2.00000 21 -6.9979 2.00000 22 -6.8462 2.00000 23 -6.1905 2.00465 24 -6.1424 2.01157 25 -5.8834 1.98072 26 0.1759 0.00000 27 0.3892 0.00000 28 0.5245 0.00000 29 0.5542 0.00000 30 0.7515 0.00000 31 1.3069 0.00000 32 1.3833 0.00000 33 1.4900 0.00000 34 1.5951 0.00000 35 1.6732 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3263 2.00000 2 -23.8041 2.00000 3 -23.7778 2.00000 4 -23.2350 2.00000 5 -14.3105 2.00000 6 -13.1596 2.00000 7 -12.9775 2.00000 8 -11.0777 2.00000 9 -10.2703 2.00000 10 -9.6320 2.00000 11 -9.4074 2.00000 12 -9.1859 2.00000 13 -9.1543 2.00000 14 -9.0292 2.00000 15 -8.7652 2.00000 16 -8.5516 2.00000 17 -8.1452 2.00000 18 -7.6543 2.00000 19 -7.5760 2.00000 20 -7.1924 2.00000 21 -6.9985 2.00000 22 -6.8471 2.00000 23 -6.1908 2.00462 24 -6.1405 2.01195 25 -5.8900 1.99660 26 0.2979 0.00000 27 0.3623 0.00000 28 0.5230 0.00000 29 0.6903 0.00000 30 0.7298 0.00000 31 1.0037 0.00000 32 1.3519 0.00000 33 1.5491 0.00000 34 1.6341 0.00000 35 1.6745 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3209499955 eV energy without entropy= -91.3376270976 energy(sigma->0) = -91.32650903 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.982 0.004 4.220 2 1.235 2.974 0.005 4.214 3 1.238 2.968 0.005 4.212 4 1.234 2.982 0.005 4.221 5 0.672 0.956 0.307 1.935 6 0.670 0.953 0.306 1.930 7 0.674 0.963 0.313 1.949 8 0.672 0.951 0.302 1.926 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.74 1.25 26.14 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): 158.211 User time (sec): 157.319 System time (sec): 0.892 Elapsed time (sec): 158.657 Maximum memory used (kb): 886804. Average memory used (kb): N/A Minor page faults: 168502 Major page faults: 0 Voluntary context switches: 4635