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 04:33:27 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 0.241 0.494- 6 1.64 5 1.64 2 0.599 0.464 0.419- 6 1.64 8 1.65 3 0.304 0.348 0.683- 5 1.65 7 1.65 4 0.353 0.544 0.507- 7 1.64 8 1.66 5 0.332 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.616 0.304 0.452- 11 1.49 12 1.50 1 1.64 2 1.64 7 0.291 0.510 0.655- 13 1.48 14 1.48 4 1.64 3 1.65 8 0.496 0.591 0.438- 16 1.49 17 1.49 2 1.65 4 1.66 9 0.344 0.100 0.663- 5 1.48 10 0.222 0.213 0.479- 5 1.49 11 0.664 0.237 0.328- 6 1.49 12 0.713 0.282 0.564- 6 1.50 13 0.148 0.549 0.657- 7 1.48 14 0.369 0.584 0.758- 7 1.48 15 0.348 0.900 0.496- 18 0.75 16 0.460 0.649 0.305- 8 1.49 17 0.562 0.692 0.526- 8 1.49 18 0.316 0.841 0.529- 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) 0.471343260 0.240661580 0.493699770 0.599250060 0.464175840 0.418644760 0.304214540 0.347785750 0.682775260 0.353309620 0.543901630 0.507414030 0.332317170 0.222177750 0.579335140 0.616299000 0.304136730 0.451511490 0.290943520 0.510313210 0.655446030 0.496054180 0.591445370 0.437551260 0.344429490 0.100095210 0.662615100 0.222125390 0.213245500 0.479378840 0.664310180 0.237035410 0.328031590 0.712673390 0.282409790 0.563767970 0.147864210 0.548922410 0.656809740 0.368786320 0.584225870 0.757739080 0.347655650 0.900434660 0.495973620 0.459807590 0.648965830 0.305175980 0.562253570 0.691529770 0.526187620 0.316448840 0.841055510 0.529000540 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) 0.47134326 0.24066158 0.49369977 0.59925006 0.46417584 0.41864476 0.30421454 0.34778575 0.68277526 0.35330962 0.54390163 0.50741403 0.33231717 0.22217775 0.57933514 0.61629900 0.30413673 0.45151149 0.29094352 0.51031321 0.65544603 0.49605418 0.59144537 0.43755126 0.34442949 0.10009521 0.66261510 0.22212539 0.21324550 0.47937884 0.66431018 0.23703541 0.32803159 0.71267339 0.28240979 0.56376797 0.14786421 0.54892241 0.65680974 0.36878632 0.58422587 0.75773908 0.34765565 0.90043466 0.49597362 0.45980759 0.64896583 0.30517598 0.56225357 0.69152977 0.52618762 0.31644884 0.84105551 0.52900054 position of ions in cartesian coordinates (Angst): 4.71343260 2.40661580 4.93699770 5.99250060 4.64175840 4.18644760 3.04214540 3.47785750 6.82775260 3.53309620 5.43901630 5.07414030 3.32317170 2.22177750 5.79335140 6.16299000 3.04136730 4.51511490 2.90943520 5.10313210 6.55446030 4.96054180 5.91445370 4.37551260 3.44429490 1.00095210 6.62615100 2.22125390 2.13245500 4.79378840 6.64310180 2.37035410 3.28031590 7.12673390 2.82409790 5.63767970 1.47864210 5.48922410 6.56809740 3.68786320 5.84225870 7.57739080 3.47655650 9.00434660 4.95973620 4.59807590 6.48965830 3.05175980 5.62253570 6.91529770 5.26187620 3.16448840 8.41055510 5.29000540 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1338 Maximum index for augmentation-charges 4059 (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) : 0.3710790E+03 (-0.1431997E+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 = 1106.32111806 -Hartree energ DENC = -2898.17240318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15426940 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00045452 eigenvalues EBANDS = -269.94924996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.07900683 eV energy without entropy = 371.07855231 energy(sigma->0) = 371.07885533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3678909E+03 (-0.3552661E+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 = 1106.32111806 -Hartree energ DENC = -2898.17240318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15426940 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00550896 eigenvalues EBANDS = -637.84518759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.18812363 eV energy without entropy = 3.18261468 energy(sigma->0) = 3.18628731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9956201E+02 (-0.9924277E+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 = 1106.32111806 -Hartree energ DENC = -2898.17240318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15426940 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01491844 eigenvalues EBANDS = -737.41661071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.37389000 eV energy without entropy = -96.38880844 energy(sigma->0) = -96.37886281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4658489E+01 (-0.4646185E+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 = 1106.32111806 -Hartree energ DENC = -2898.17240318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15426940 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01767299 eigenvalues EBANDS = -742.07785427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.03237901 eV energy without entropy = -101.05005200 energy(sigma->0) = -101.03827001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9591301E-01 (-0.9584301E-01) number of electron 49.9999979 magnetization augmentation part 2.6885874 magnetization Broyden mixing: rms(total) = 0.22589E+01 rms(broyden)= 0.22580E+01 rms(prec ) = 0.27603E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -2898.17240318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15426940 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01740990 eigenvalues EBANDS = -742.17350418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.12829202 eV energy without entropy = -101.14570191 energy(sigma->0) = -101.13409532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8573500E+01 (-0.3049177E+01) number of electron 49.9999983 magnetization augmentation part 2.1220732 magnetization Broyden mixing: rms(total) = 0.11856E+01 rms(broyden)= 0.11853E+01 rms(prec ) = 0.13176E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 1.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -2999.22726133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94518530 PAW double counting = 3144.51365798 -3082.88305127 entropy T*S EENTRO = 0.02170237 eigenvalues EBANDS = -637.88129383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.55479152 eV energy without entropy = -92.57649389 energy(sigma->0) = -92.56202564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8508594E+00 (-0.1722327E+00) number of electron 49.9999983 magnetization augmentation part 2.0362974 magnetization Broyden mixing: rms(total) = 0.47820E+00 rms(broyden)= 0.47814E+00 rms(prec ) = 0.58168E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2758 1.1124 1.4392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3025.54434653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10607725 PAW double counting = 4845.64858606 -4784.13710977 entropy T*S EENTRO = 0.01909375 eigenvalues EBANDS = -612.75250211 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70393209 eV energy without entropy = -91.72302584 energy(sigma->0) = -91.71029667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3701058E+00 (-0.5254478E-01) number of electron 49.9999983 magnetization augmentation part 2.0554320 magnetization Broyden mixing: rms(total) = 0.16371E+00 rms(broyden)= 0.16370E+00 rms(prec ) = 0.22233E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4749 2.2004 1.1122 1.1122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3041.02421981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38912592 PAW double counting = 5602.87793227 -5541.37610828 entropy T*S EENTRO = 0.01656134 eigenvalues EBANDS = -598.17338702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33382632 eV energy without entropy = -91.35038766 energy(sigma->0) = -91.33934677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8106561E-01 (-0.1309911E-01) number of electron 49.9999983 magnetization augmentation part 2.0579370 magnetization Broyden mixing: rms(total) = 0.42018E-01 rms(broyden)= 0.41997E-01 rms(prec ) = 0.84545E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5719 2.4262 1.0990 1.0990 1.6635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3056.76070869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38685380 PAW double counting = 5902.71261121 -5841.26420654 entropy T*S EENTRO = 0.01618094 eigenvalues EBANDS = -583.29976069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25276071 eV energy without entropy = -91.26894165 energy(sigma->0) = -91.25815435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 770 total energy-change (2. order) : 0.8315868E-02 (-0.4235551E-02) number of electron 49.9999983 magnetization augmentation part 2.0474578 magnetization Broyden mixing: rms(total) = 0.29511E-01 rms(broyden)= 0.29500E-01 rms(prec ) = 0.52614E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6539 2.4878 2.4878 0.9574 1.1684 1.1684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3066.37269268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76186497 PAW double counting = 5916.55565953 -5855.12162938 entropy T*S EENTRO = 0.01675519 eigenvalues EBANDS = -574.04067173 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24444484 eV energy without entropy = -91.26120003 energy(sigma->0) = -91.25002990 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4177965E-02 (-0.1166469E-02) number of electron 49.9999983 magnetization augmentation part 2.0542187 magnetization Broyden mixing: rms(total) = 0.13496E-01 rms(broyden)= 0.13488E-01 rms(prec ) = 0.29236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6408 2.7763 1.8783 1.8783 0.9632 1.1744 1.1744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3067.87004548 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68367252 PAW double counting = 5839.41532186 -5777.93562279 entropy T*S EENTRO = 0.01686669 eigenvalues EBANDS = -572.51508486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24862281 eV energy without entropy = -91.26548949 energy(sigma->0) = -91.25424504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.2929407E-02 (-0.2604829E-03) number of electron 49.9999983 magnetization augmentation part 2.0539126 magnetization Broyden mixing: rms(total) = 0.94578E-02 rms(broyden)= 0.94570E-02 rms(prec ) = 0.18471E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7824 3.6011 2.5598 2.0209 0.9712 1.0166 1.1537 1.1537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3070.82535808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78535406 PAW double counting = 5857.79118163 -5796.31091619 entropy T*S EENTRO = 0.01682004 eigenvalues EBANDS = -569.66490293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25155221 eV energy without entropy = -91.26837225 energy(sigma->0) = -91.25715889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3818624E-02 (-0.1301945E-03) number of electron 49.9999983 magnetization augmentation part 2.0527158 magnetization Broyden mixing: rms(total) = 0.49038E-02 rms(broyden)= 0.49020E-02 rms(prec ) = 0.92776E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7646 3.9041 2.5263 2.0671 0.9306 1.1577 1.1577 1.1865 1.1865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3072.45060187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79241675 PAW double counting = 5851.59417665 -5790.11066109 entropy T*S EENTRO = 0.01684733 eigenvalues EBANDS = -568.05381787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25537084 eV energy without entropy = -91.27221816 energy(sigma->0) = -91.26098661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 789 total energy-change (2. order) :-0.2881022E-02 (-0.5043785E-04) number of electron 49.9999983 magnetization augmentation part 2.0529215 magnetization Broyden mixing: rms(total) = 0.31094E-02 rms(broyden)= 0.31078E-02 rms(prec ) = 0.58128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8747 5.1748 2.4908 2.4908 0.9094 1.2299 1.2299 1.0919 1.1275 1.1275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3072.90022823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79523242 PAW double counting = 5856.73034839 -5795.24770066 entropy T*S EENTRO = 0.01698290 eigenvalues EBANDS = -567.60915594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25825186 eV energy without entropy = -91.27523476 energy(sigma->0) = -91.26391283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1692139E-02 (-0.2554552E-04) number of electron 49.9999983 magnetization augmentation part 2.0519211 magnetization Broyden mixing: rms(total) = 0.31011E-02 rms(broyden)= 0.31000E-02 rms(prec ) = 0.45849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8851 5.7868 2.7055 2.3026 1.8055 1.0987 1.0987 0.9214 0.9214 1.1054 1.1054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3073.31020086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80742999 PAW double counting = 5862.63784250 -5801.15880168 entropy T*S EENTRO = 0.01698529 eigenvalues EBANDS = -567.20946850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25994400 eV energy without entropy = -91.27692929 energy(sigma->0) = -91.26560576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1146842E-02 (-0.1549844E-04) number of electron 49.9999983 magnetization augmentation part 2.0523168 magnetization Broyden mixing: rms(total) = 0.11919E-02 rms(broyden)= 0.11910E-02 rms(prec ) = 0.21486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9917 6.7604 3.1458 2.5018 2.0522 1.1620 1.1620 1.1494 0.9399 0.9399 1.0474 1.0474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3073.22066187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79603047 PAW double counting = 5857.96197591 -5796.48156247 entropy T*S EENTRO = 0.01694211 eigenvalues EBANDS = -567.29008425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26109084 eV energy without entropy = -91.27803295 energy(sigma->0) = -91.26673821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.6438211E-03 (-0.7000735E-05) number of electron 49.9999983 magnetization augmentation part 2.0527716 magnetization Broyden mixing: rms(total) = 0.11581E-02 rms(broyden)= 0.11576E-02 rms(prec ) = 0.15961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0324 7.0654 3.4521 2.4198 2.4198 1.5641 1.1384 1.1384 1.1134 1.1134 0.9272 1.0184 1.0184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3073.16387984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79134573 PAW double counting = 5856.63743680 -5795.15601567 entropy T*S EENTRO = 0.01694064 eigenvalues EBANDS = -567.34383158 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26173466 eV energy without entropy = -91.27867530 energy(sigma->0) = -91.26738154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2911138E-03 (-0.4388721E-05) number of electron 49.9999983 magnetization augmentation part 2.0526475 magnetization Broyden mixing: rms(total) = 0.77808E-03 rms(broyden)= 0.77754E-03 rms(prec ) = 0.10226E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0482 7.2681 4.0515 2.5686 2.5686 1.7638 1.0565 1.0565 1.1582 1.1582 1.0877 1.0877 0.9003 0.9003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3073.14511863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79076601 PAW double counting = 5856.73389381 -5795.25239605 entropy T*S EENTRO = 0.01696103 eigenvalues EBANDS = -567.36240120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26202577 eV energy without entropy = -91.27898680 energy(sigma->0) = -91.26767945 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.6912986E-04 (-0.7107851E-06) number of electron 49.9999983 magnetization augmentation part 2.0525770 magnetization Broyden mixing: rms(total) = 0.44062E-03 rms(broyden)= 0.44054E-03 rms(prec ) = 0.57688E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0183 7.6069 4.2844 2.6693 2.3527 1.9627 1.1042 1.1042 1.1458 1.1458 1.0735 1.0735 0.9393 0.9393 0.8551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3073.15330710 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79148464 PAW double counting = 5856.95898849 -5795.47756352 entropy T*S EENTRO = 0.01694309 eigenvalues EBANDS = -567.35490977 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26209490 eV energy without entropy = -91.27903800 energy(sigma->0) = -91.26774260 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.2051436E-04 (-0.9898149E-06) number of electron 49.9999983 magnetization augmentation part 2.0524456 magnetization Broyden mixing: rms(total) = 0.30939E-03 rms(broyden)= 0.30877E-03 rms(prec ) = 0.41771E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0086 7.7361 4.4819 2.7029 2.4096 1.8372 1.0808 1.0808 1.2295 1.2295 1.2548 1.1488 1.1488 0.9120 0.9380 0.9380 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3073.16744587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79256951 PAW double counting = 5857.36810470 -5795.88688452 entropy T*S EENTRO = 0.01693638 eigenvalues EBANDS = -567.34166488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26211542 eV energy without entropy = -91.27905179 energy(sigma->0) = -91.26776088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.2283071E-04 (-0.3130210E-06) number of electron 49.9999983 magnetization augmentation part 2.0524978 magnetization Broyden mixing: rms(total) = 0.87639E-04 rms(broyden)= 0.87534E-04 rms(prec ) = 0.13323E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0169 7.9468 4.7703 2.7979 2.5330 1.9430 1.9430 1.0868 1.0868 1.1590 1.1590 1.0999 1.0999 0.9369 0.9369 0.9149 0.8563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3073.15224262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79171851 PAW double counting = 5857.26596229 -5795.78461083 entropy T*S EENTRO = 0.01695099 eigenvalues EBANDS = -567.35618585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26213825 eV energy without entropy = -91.27908924 energy(sigma->0) = -91.26778858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.8592061E-05 (-0.2299638E-06) number of electron 49.9999983 magnetization augmentation part 2.0524978 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1106.32111806 -Hartree energ DENC = -3073.15394634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79184171 PAW double counting = 5857.32172035 -5795.84040638 entropy T*S EENTRO = 0.01695061 eigenvalues EBANDS = -567.35457605 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26214684 eV energy without entropy = -91.27909745 energy(sigma->0) = -91.26779705 -------------------------------------------------------------------------------------------------------- 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 -79.7042 2 -79.7477 3 -79.6760 4 -79.7708 5 -93.1232 6 -93.1658 7 -93.1568 8 -93.2225 9 -39.6671 10 -39.6215 11 -39.6652 12 -39.6592 13 -39.7719 14 -39.7763 15 -40.5916 16 -39.7485 17 -39.6854 18 -40.5947 E-fermi : -5.7429 XC(G=0): -2.5783 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3625 2.00000 2 -23.8392 2.00000 3 -23.7584 2.00000 4 -23.2579 2.00000 5 -14.2082 2.00000 6 -13.1258 2.00000 7 -12.9135 2.00000 8 -11.0122 2.00000 9 -10.4064 2.00000 10 -9.6229 2.00000 11 -9.4099 2.00000 12 -9.3223 2.00000 13 -9.2148 2.00000 14 -9.0513 2.00000 15 -8.7415 2.00000 16 -8.6199 2.00000 17 -8.1328 2.00000 18 -7.7204 2.00000 19 -7.4798 2.00000 20 -7.2414 2.00000 21 -6.9840 2.00000 22 -6.9311 2.00000 23 -6.2677 2.00131 24 -6.1397 2.01681 25 -5.8998 1.97209 26 0.1959 0.00000 27 0.3428 0.00000 28 0.5379 0.00000 29 0.5636 0.00000 30 0.6894 0.00000 31 1.1885 0.00000 32 1.3869 0.00000 33 1.5093 0.00000 34 1.5757 0.00000 35 1.7600 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3629 2.00000 2 -23.8398 2.00000 3 -23.7588 2.00000 4 -23.2584 2.00000 5 -14.2084 2.00000 6 -13.1262 2.00000 7 -12.9139 2.00000 8 -11.0127 2.00000 9 -10.4051 2.00000 10 -9.6243 2.00000 11 -9.4094 2.00000 12 -9.3244 2.00000 13 -9.2162 2.00000 14 -9.0514 2.00000 15 -8.7407 2.00000 16 -8.6210 2.00000 17 -8.1330 2.00000 18 -7.7216 2.00000 19 -7.4809 2.00000 20 -7.2412 2.00000 21 -6.9850 2.00000 22 -6.9318 2.00000 23 -6.2677 2.00130 24 -6.1393 2.01693 25 -5.9054 1.98640 26 0.2956 0.00000 27 0.3314 0.00000 28 0.4749 0.00000 29 0.6995 0.00000 30 0.7721 0.00000 31 0.9913 0.00000 32 1.2960 0.00000 33 1.5019 0.00000 34 1.5834 0.00000 35 1.7117 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.2621468418 eV energy without entropy= -91.2790974549 energy(sigma->0) = -91.26779705 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.984 0.004 4.220 2 1.236 2.971 0.005 4.212 3 1.242 2.957 0.006 4.205 4 1.239 2.966 0.005 4.210 5 0.673 0.954 0.304 1.930 6 0.671 0.955 0.309 1.935 7 0.677 0.964 0.304 1.944 8 0.673 0.947 0.296 1.916 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.152 0.001 0.000 0.152 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.71 1.23 26.11 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 159.440 User time (sec): 158.545 System time (sec): 0.896 Elapsed time (sec): 159.632 Maximum memory used (kb): 880712. Average memory used (kb): N/A Minor page faults: 149978 Major page faults: 0 Voluntary context switches: 3257