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 00:43:15 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 0.225 0.490- 5 1.63 6 1.67 2 0.531 0.482 0.420- 6 1.62 8 1.69 3 0.327 0.357 0.675- 7 1.62 5 1.67 4 0.342 0.596 0.544- 18 0.99 7 1.70 8 2.03 5 0.333 0.223 0.575- 10 1.49 9 1.50 1 1.63 3 1.67 6 0.590 0.334 0.445- 11 1.48 12 1.49 2 1.62 1 1.67 7 0.288 0.515 0.683- 14 1.48 13 1.48 3 1.62 4 1.70 8 0.501 0.648 0.429- 17 1.49 16 1.50 15 1.59 2 1.69 4 2.03 9 0.326 0.101 0.661- 5 1.50 10 0.215 0.231 0.484- 5 1.49 11 0.650 0.280 0.321- 6 1.48 12 0.688 0.332 0.558- 6 1.49 13 0.142 0.541 0.673- 7 1.48 14 0.357 0.574 0.799- 7 1.48 15 0.403 0.773 0.435- 8 1.59 16 0.532 0.675 0.285- 8 1.50 17 0.599 0.696 0.529- 8 1.49 18 0.316 0.690 0.527- 4 0.99 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) 0.471296880 0.225154560 0.489536820 0.531199920 0.481876210 0.419955190 0.326525610 0.357120140 0.674910820 0.342090510 0.595842300 0.543928100 0.332539460 0.223391780 0.575257410 0.589858370 0.333507850 0.445295190 0.287746690 0.514665760 0.682509470 0.500759500 0.648057090 0.428572130 0.326259350 0.100765550 0.660945310 0.214916020 0.231453650 0.483858760 0.650098410 0.279642660 0.320759290 0.687784360 0.331939450 0.557685430 0.142221480 0.540622920 0.673321230 0.357176430 0.574320820 0.798648790 0.402765350 0.773404300 0.435408340 0.531688020 0.674565940 0.284719710 0.598955010 0.696300520 0.529057740 0.316204740 0.689886450 0.526688280 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) 0.47129688 0.22515456 0.48953682 0.53119992 0.48187621 0.41995519 0.32652561 0.35712014 0.67491082 0.34209051 0.59584230 0.54392810 0.33253946 0.22339178 0.57525741 0.58985837 0.33350785 0.44529519 0.28774669 0.51466576 0.68250947 0.50075950 0.64805709 0.42857213 0.32625935 0.10076555 0.66094531 0.21491602 0.23145365 0.48385876 0.65009841 0.27964266 0.32075929 0.68778436 0.33193945 0.55768543 0.14222148 0.54062292 0.67332123 0.35717643 0.57432082 0.79864879 0.40276535 0.77340430 0.43540834 0.53168802 0.67456594 0.28471971 0.59895501 0.69630052 0.52905774 0.31620474 0.68988645 0.52668828 position of ions in cartesian coordinates (Angst): 4.71296880 2.25154560 4.89536820 5.31199920 4.81876210 4.19955190 3.26525610 3.57120140 6.74910820 3.42090510 5.95842300 5.43928100 3.32539460 2.23391780 5.75257410 5.89858370 3.33507850 4.45295190 2.87746690 5.14665760 6.82509470 5.00759500 6.48057090 4.28572130 3.26259350 1.00765550 6.60945310 2.14916020 2.31453650 4.83858760 6.50098410 2.79642660 3.20759290 6.87784360 3.31939450 5.57685430 1.42221480 5.40622920 6.73321230 3.57176430 5.74320820 7.98648790 4.02765350 7.73404300 4.35408340 5.31688020 6.74565940 2.84719710 5.98955010 6.96300520 5.29057740 3.16204740 6.89886450 5.26688280 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1343 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 : 632 total energy-change (2. order) : 0.3738358E+03 (-0.1431212E+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 = 1138.72672648 -Hartree energ DENC = -2930.31035116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67660820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00010792 eigenvalues EBANDS = -267.98212763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.83578181 eV energy without entropy = 373.83567389 energy(sigma->0) = 373.83574583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 885 total energy-change (2. order) :-0.3703783E+03 (-0.3580184E+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 = 1138.72672648 -Hartree energ DENC = -2930.31035116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67660820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00388499 eigenvalues EBANDS = -638.36422752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.45745898 eV energy without entropy = 3.45357399 energy(sigma->0) = 3.45616398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.9766892E+02 (-0.9732689E+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 = 1138.72672648 -Hartree energ DENC = -2930.31035116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67660820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01176281 eigenvalues EBANDS = -736.04102599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.21146167 eV energy without entropy = -94.22322448 energy(sigma->0) = -94.21538260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.4550344E+01 (-0.4539432E+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 = 1138.72672648 -Hartree energ DENC = -2930.31035116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67660820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159788 eigenvalues EBANDS = -740.59120555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.76180616 eV energy without entropy = -98.77340404 energy(sigma->0) = -98.76567212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9894109E-01 (-0.9889560E-01) number of electron 50.0000019 magnetization augmentation part 2.6628724 magnetization Broyden mixing: rms(total) = 0.21887E+01 rms(broyden)= 0.21877E+01 rms(prec ) = 0.26907E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -2930.31035116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.67660820 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159751 eigenvalues EBANDS = -740.69014628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.86074725 eV energy without entropy = -98.87234476 energy(sigma->0) = -98.86461309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8334955E+01 (-0.2866971E+01) number of electron 50.0000016 magnetization augmentation part 2.1171461 magnetization Broyden mixing: rms(total) = 0.11224E+01 rms(broyden)= 0.11220E+01 rms(prec ) = 0.12632E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1954 1.1954 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3028.99578636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.17237958 PAW double counting = 3066.35782542 -3004.69300170 entropy T*S EENTRO = 0.01510915 eigenvalues EBANDS = -638.74419609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52579233 eV energy without entropy = -90.54090148 energy(sigma->0) = -90.53082871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8825477E+00 (-0.1795524E+00) number of electron 50.0000015 magnetization augmentation part 2.0299342 magnetization Broyden mixing: rms(total) = 0.46860E+00 rms(broyden)= 0.46854E+00 rms(prec ) = 0.57784E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2843 1.1327 1.4359 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3055.14400314 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.27048196 PAW double counting = 4624.74394897 -4563.19250627 entropy T*S EENTRO = 0.01318841 eigenvalues EBANDS = -613.69623228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.64324466 eV energy without entropy = -89.65643307 energy(sigma->0) = -89.64764080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3921324E+00 (-0.6242621E-01) number of electron 50.0000015 magnetization augmentation part 2.0501444 magnetization Broyden mixing: rms(total) = 0.15553E+00 rms(broyden)= 0.15551E+00 rms(prec ) = 0.21953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4525 2.1408 1.1083 1.1083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3069.98482657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49785668 PAW double counting = 5318.17090145 -5256.61502439 entropy T*S EENTRO = 0.01193202 eigenvalues EBANDS = -599.69382916 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25111229 eV energy without entropy = -89.26304431 energy(sigma->0) = -89.25508963 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8292919E-01 (-0.1234221E-01) number of electron 50.0000015 magnetization augmentation part 2.0550890 magnetization Broyden mixing: rms(total) = 0.44722E-01 rms(broyden)= 0.44700E-01 rms(prec ) = 0.93623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 2.3695 1.1676 1.1676 1.2536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3084.86943811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41674953 PAW double counting = 5566.91390442 -5505.40084237 entropy T*S EENTRO = 0.01197820 eigenvalues EBANDS = -585.60241245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16818310 eV energy without entropy = -89.18016130 energy(sigma->0) = -89.17217584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1242318E-01 (-0.5088944E-02) number of electron 50.0000014 magnetization augmentation part 2.0429279 magnetization Broyden mixing: rms(total) = 0.34218E-01 rms(broyden)= 0.34204E-01 rms(prec ) = 0.61611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5723 2.3450 2.3450 0.9050 1.1333 1.1333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3094.03114791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80629528 PAW double counting = 5623.78971391 -5562.29709684 entropy T*S EENTRO = 0.01223919 eigenvalues EBANDS = -576.79764123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15575993 eV energy without entropy = -89.16799912 energy(sigma->0) = -89.15983966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.1360590E-02 (-0.1068724E-02) number of electron 50.0000014 magnetization augmentation part 2.0483191 magnetization Broyden mixing: rms(total) = 0.11688E-01 rms(broyden)= 0.11683E-01 rms(prec ) = 0.33249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5651 2.7447 2.2368 0.9543 1.1473 1.1536 1.1536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3095.80216106 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75209350 PAW double counting = 5559.77000717 -5498.23675619 entropy T*S EENTRO = 0.01221306 eigenvalues EBANDS = -575.01439467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15712052 eV energy without entropy = -89.16933358 energy(sigma->0) = -89.16119154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2192172E-02 (-0.3538183E-03) number of electron 50.0000014 magnetization augmentation part 2.0493381 magnetization Broyden mixing: rms(total) = 0.12671E-01 rms(broyden)= 0.12669E-01 rms(prec ) = 0.24130E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6080 2.7448 2.7448 0.9349 1.2842 1.2842 1.1314 1.1314 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3098.44396556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82794068 PAW double counting = 5562.28580944 -5500.74466535 entropy T*S EENTRO = 0.01222608 eigenvalues EBANDS = -572.45853565 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15931269 eV energy without entropy = -89.17153877 energy(sigma->0) = -89.16338805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 759 total energy-change (2. order) :-0.5970579E-02 (-0.2633810E-03) number of electron 50.0000014 magnetization augmentation part 2.0474759 magnetization Broyden mixing: rms(total) = 0.72167E-02 rms(broyden)= 0.72132E-02 rms(prec ) = 0.12957E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7240 3.9796 2.4324 2.2499 0.9246 1.1024 1.1024 1.0004 1.0004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3100.08525180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83482850 PAW double counting = 5555.14211837 -5493.59663420 entropy T*S EENTRO = 0.01230294 eigenvalues EBANDS = -570.83452476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16528327 eV energy without entropy = -89.17758621 energy(sigma->0) = -89.16938425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2338919E-02 (-0.7986470E-04) number of electron 50.0000014 magnetization augmentation part 2.0468841 magnetization Broyden mixing: rms(total) = 0.55937E-02 rms(broyden)= 0.55930E-02 rms(prec ) = 0.89595E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7926 4.7931 2.5838 2.3248 1.1932 1.1932 0.9064 1.0792 1.0297 1.0297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3101.14337969 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86708885 PAW double counting = 5563.80130707 -5502.25611872 entropy T*S EENTRO = 0.01229534 eigenvalues EBANDS = -569.81069272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16762219 eV energy without entropy = -89.17991753 energy(sigma->0) = -89.17172064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2832904E-02 (-0.8249883E-04) number of electron 50.0000014 magnetization augmentation part 2.0469058 magnetization Broyden mixing: rms(total) = 0.33954E-02 rms(broyden)= 0.33927E-02 rms(prec ) = 0.53206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7816 5.5003 2.6489 2.1794 1.4395 1.1494 1.1494 1.0536 1.0536 0.9034 0.7388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3101.39950412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86339158 PAW double counting = 5560.72636518 -5499.18270355 entropy T*S EENTRO = 0.01227805 eigenvalues EBANDS = -569.55215991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17045509 eV energy without entropy = -89.18273315 energy(sigma->0) = -89.17454778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1111292E-02 (-0.1304620E-04) number of electron 50.0000014 magnetization augmentation part 2.0473778 magnetization Broyden mixing: rms(total) = 0.24576E-02 rms(broyden)= 0.24571E-02 rms(prec ) = 0.38047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9231 6.1898 3.0222 2.4831 2.0169 1.1506 1.1506 0.9287 1.0573 1.0573 1.0492 1.0492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3101.32733585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85383828 PAW double counting = 5559.31435238 -5497.76954412 entropy T*S EENTRO = 0.01228034 eigenvalues EBANDS = -569.61703508 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17156638 eV energy without entropy = -89.18384673 energy(sigma->0) = -89.17565983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.1266088E-02 (-0.2021178E-04) number of electron 50.0000014 magnetization augmentation part 2.0478665 magnetization Broyden mixing: rms(total) = 0.13126E-02 rms(broyden)= 0.13114E-02 rms(prec ) = 0.18894E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9265 6.6175 3.2285 2.4245 2.2617 1.4728 1.0319 1.0319 1.0974 1.0974 0.9041 0.9751 0.9751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3101.34416096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84961020 PAW double counting = 5560.59966957 -5499.05473240 entropy T*S EENTRO = 0.01228425 eigenvalues EBANDS = -569.59738081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17283247 eV energy without entropy = -89.18511672 energy(sigma->0) = -89.17692722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3301212E-03 (-0.4739116E-05) number of electron 50.0000014 magnetization augmentation part 2.0476170 magnetization Broyden mixing: rms(total) = 0.10240E-02 rms(broyden)= 0.10235E-02 rms(prec ) = 0.13872E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9307 7.0919 3.5154 2.5364 2.2196 1.0594 1.0594 1.3893 1.0794 1.0794 0.9415 0.9415 1.0926 1.0926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3101.32111768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84898886 PAW double counting = 5561.66589056 -5500.12129538 entropy T*S EENTRO = 0.01228851 eigenvalues EBANDS = -569.61979514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17316259 eV energy without entropy = -89.18545110 energy(sigma->0) = -89.17725876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1195296E-03 (-0.1214281E-05) number of electron 50.0000014 magnetization augmentation part 2.0475285 magnetization Broyden mixing: rms(total) = 0.43637E-03 rms(broyden)= 0.43617E-03 rms(prec ) = 0.63390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9463 7.1627 3.6020 2.4275 1.9085 1.9085 1.9466 1.0480 1.0480 1.1013 1.1013 0.9222 0.9772 1.0469 1.0469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3101.33437916 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84963358 PAW double counting = 5562.03009835 -5500.48565506 entropy T*S EENTRO = 0.01228452 eigenvalues EBANDS = -569.60714203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17328212 eV energy without entropy = -89.18556664 energy(sigma->0) = -89.17737696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 500 total energy-change (2. order) :-0.1130521E-03 (-0.3249856E-05) number of electron 50.0000014 magnetization augmentation part 2.0474944 magnetization Broyden mixing: rms(total) = 0.87640E-03 rms(broyden)= 0.87590E-03 rms(prec ) = 0.11151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9926 7.5770 4.5565 2.7066 2.3491 1.9566 1.5221 1.0802 1.0802 1.1269 1.1269 0.9821 0.9821 0.9812 0.9812 0.8810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3101.33620805 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85004726 PAW double counting = 5561.80728338 -5500.26292161 entropy T*S EENTRO = 0.01227999 eigenvalues EBANDS = -569.60575384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17339517 eV energy without entropy = -89.18567517 energy(sigma->0) = -89.17748851 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1875515E-04 (-0.4331903E-06) number of electron 50.0000014 magnetization augmentation part 2.0474758 magnetization Broyden mixing: rms(total) = 0.46933E-03 rms(broyden)= 0.46928E-03 rms(prec ) = 0.59228E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9470 7.6942 4.6768 2.7306 2.4508 1.9383 1.4480 1.1556 1.1556 1.1056 1.1056 0.9840 0.9840 0.9459 0.9459 0.9155 0.9155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3101.32969208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84971994 PAW double counting = 5561.95277684 -5500.40837363 entropy T*S EENTRO = 0.01228318 eigenvalues EBANDS = -569.61200586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17341393 eV energy without entropy = -89.18569711 energy(sigma->0) = -89.17750832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.7515761E-05 (-0.8326545E-06) number of electron 50.0000014 magnetization augmentation part 2.0474758 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1138.72672648 -Hartree energ DENC = -3101.32875553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84965024 PAW double counting = 5561.86665214 -5500.32224003 entropy T*S EENTRO = 0.01228541 eigenvalues EBANDS = -569.61289136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.17342145 eV energy without entropy = -89.18570686 energy(sigma->0) = -89.17751658 -------------------------------------------------------------------------------------------------------- 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 -79.5257 2 -79.0684 3 -80.0956 4 -80.9747 5 -93.2687 6 -92.7841 7 -93.7343 8 -92.7485 9 -39.8064 10 -39.7113 11 -39.3576 12 -39.2987 13 -40.2556 14 -40.2566 15 -38.7642 16 -38.8401 17 -39.2092 18 -44.4927 E-fermi : -5.0834 XC(G=0): -2.5858 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.4200 2.00000 2 -24.2417 2.00000 3 -23.6093 2.00000 4 -22.9745 2.00000 5 -14.6125 2.00000 6 -13.4438 2.00000 7 -13.1348 2.00000 8 -11.8854 2.00000 9 -10.7232 2.00000 10 -10.3143 2.00000 11 -9.7428 2.00000 12 -9.3132 2.00000 13 -9.2279 2.00000 14 -8.8292 2.00000 15 -8.6083 2.00000 16 -8.3632 2.00000 17 -8.1808 2.00000 18 -7.5790 2.00000 19 -7.3471 2.00000 20 -7.0810 2.00000 21 -6.7022 2.00000 22 -6.4643 2.00000 23 -6.1562 2.00000 24 -5.5900 2.00200 25 -5.2480 1.99141 26 -0.0749 -0.00000 27 0.0305 -0.00000 28 0.1207 -0.00000 29 0.6517 0.00000 30 0.8486 0.00000 31 1.1633 0.00000 32 1.3477 0.00000 33 1.4262 0.00000 34 1.5668 0.00000 35 1.7157 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.4206 2.00000 2 -24.2421 2.00000 3 -23.6099 2.00000 4 -22.9750 2.00000 5 -14.6127 2.00000 6 -13.4443 2.00000 7 -13.1350 2.00000 8 -11.8861 2.00000 9 -10.7232 2.00000 10 -10.3141 2.00000 11 -9.7436 2.00000 12 -9.3136 2.00000 13 -9.2296 2.00000 14 -8.8284 2.00000 15 -8.6090 2.00000 16 -8.3637 2.00000 17 -8.1815 2.00000 18 -7.5796 2.00000 19 -7.3480 2.00000 20 -7.0824 2.00000 21 -6.7031 2.00000 22 -6.4653 2.00000 23 -6.1574 2.00000 24 -5.5911 2.00195 25 -5.2491 1.99406 26 -0.0207 -0.00000 27 0.1143 -0.00000 28 0.1754 -0.00000 29 0.6182 0.00000 30 0.7335 0.00000 31 1.0072 0.00000 32 1.1912 0.00000 33 1.4189 0.00000 34 1.5946 0.00000 35 1.6983 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band 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0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.548E+02 0.199E+03 0.690E+02 0.615E+02 -.219E+03 -.782E+02 -.674E+01 0.193E+02 0.917E+01 0.247E-03 -.133E-02 -.639E-03 -.977E+02 -.368E+02 0.132E+03 0.925E+02 0.399E+02 -.140E+03 0.501E+01 -.310E+01 0.805E+01 -.961E-04 0.299E-03 -.690E-03 0.622E+02 0.722E+02 -.190E+03 -.549E+02 -.808E+02 0.207E+03 -.733E+01 0.847E+01 -.171E+02 -.546E-04 -.235E-03 0.660E-03 0.973E+02 -.104E+03 0.113E+02 -.877E+02 0.846E+02 -.244E+02 -.955E+01 0.189E+02 0.132E+02 -.284E-03 0.293E-03 -.164E-03 0.117E+03 0.146E+03 -.154E+02 -.119E+03 -.148E+03 0.136E+02 0.191E+01 0.243E+01 0.177E+01 -.944E-04 0.659E-04 0.114E-03 -.172E+03 0.663E+02 0.482E+02 0.175E+03 -.661E+02 -.484E+02 -.377E+01 -.434E+00 0.315E+00 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THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.1734214453 eV energy without entropy= -89.1857068592 energy(sigma->0) = -89.17751658 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.965 0.005 4.210 2 1.233 2.979 0.004 4.216 3 1.236 2.970 0.005 4.211 4 1.249 2.963 0.009 4.221 5 0.672 0.949 0.299 1.920 6 0.669 0.958 0.313 1.940 7 0.679 0.958 0.289 1.926 8 0.659 0.901 0.231 1.791 9 0.151 0.001 0.000 0.151 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 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 0.150 0.001 0.000 0.150 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.143 0.006 0.000 0.149 -------------------------------------------------- tot 9.14 15.66 1.16 25.96 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 159.943 User time (sec): 159.111 System time (sec): 0.832 Elapsed time (sec): 160.071 Maximum memory used (kb): 894736. Average memory used (kb): N/A Minor page faults: 167884 Major page faults: 0 Voluntary context switches: 2575