vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:11:32 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 0.468 0.238 0.475- 5 1.64 6 1.64 2 0.543 0.475 0.375- 6 1.64 8 1.65 3 0.334 0.377 0.659- 5 1.63 7 1.65 4 0.282 0.637 0.602- 18 0.95 7 1.67 5 0.330 0.246 0.563- 10 1.49 9 1.49 3 1.63 1 1.64 6 0.596 0.331 0.432- 11 1.48 12 1.48 1 1.64 2 1.64 7 0.269 0.517 0.717- 13 1.47 14 1.49 3 1.65 4 1.67 8 0.529 0.640 0.379- 15 1.47 16 1.51 17 1.51 2 1.65 9 0.322 0.123 0.646- 5 1.49 10 0.215 0.253 0.469- 5 1.49 11 0.668 0.255 0.328- 6 1.48 12 0.685 0.349 0.550- 6 1.48 13 0.124 0.499 0.737- 7 1.47 14 0.341 0.547 0.844- 7 1.49 15 0.388 0.679 0.359- 8 1.47 16 0.612 0.702 0.269- 8 1.51 17 0.569 0.688 0.516- 8 1.51 18 0.336 0.715 0.613- 4 0.95 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) 0.467929540 0.238092250 0.475057640 0.543293920 0.475131920 0.374500660 0.334151080 0.377226050 0.659162020 0.281555730 0.637391180 0.602094270 0.329766340 0.246224160 0.562659510 0.596051950 0.331027550 0.432305040 0.269441640 0.517021350 0.717023720 0.528677480 0.639709400 0.378564070 0.321980460 0.123169910 0.645521450 0.214776120 0.253118080 0.468943410 0.668286550 0.255429360 0.327787070 0.684500750 0.349170030 0.550069680 0.124382800 0.499103460 0.736749270 0.340873160 0.546647670 0.843912130 0.388119810 0.679000570 0.358581990 0.611891760 0.702223250 0.268796870 0.568661430 0.688066030 0.516223310 0.335745630 0.714765720 0.613105880 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) 0.46792954 0.23809225 0.47505764 0.54329392 0.47513192 0.37450066 0.33415108 0.37722605 0.65916202 0.28155573 0.63739118 0.60209427 0.32976634 0.24622416 0.56265951 0.59605195 0.33102755 0.43230504 0.26944164 0.51702135 0.71702372 0.52867748 0.63970940 0.37856407 0.32198046 0.12316991 0.64552145 0.21477612 0.25311808 0.46894341 0.66828655 0.25542936 0.32778707 0.68450075 0.34917003 0.55006968 0.12438280 0.49910346 0.73674927 0.34087316 0.54664767 0.84391213 0.38811981 0.67900057 0.35858199 0.61189176 0.70222325 0.26879687 0.56866143 0.68806603 0.51622331 0.33574563 0.71476572 0.61310588 position of ions in cartesian coordinates (Angst): 4.67929540 2.38092250 4.75057640 5.43293920 4.75131920 3.74500660 3.34151080 3.77226050 6.59162020 2.81555730 6.37391180 6.02094270 3.29766340 2.46224160 5.62659510 5.96051950 3.31027550 4.32305040 2.69441640 5.17021350 7.17023720 5.28677480 6.39709400 3.78564070 3.21980460 1.23169910 6.45521450 2.14776120 2.53118080 4.68943410 6.68286550 2.55429360 3.27787070 6.84500750 3.49170030 5.50069680 1.24382800 4.99103460 7.36749270 3.40873160 5.46647670 8.43912130 3.88119810 6.79000570 3.58581990 6.11891760 7.02223250 2.68796870 5.68661430 6.88066030 5.16223310 3.35745630 7.14765720 6.13105880 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1340 Maximum index for augmentation-charges 4069 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3686007E+03 (-0.1430087E+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 = 916.82972242 -Hartree energ DENC = -2710.02129863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95601526 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00563507 eigenvalues EBANDS = -270.88297097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.60065100 eV energy without entropy = 368.60628607 energy(sigma->0) = 368.60252936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3642529E+03 (-0.3495353E+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 = 916.82972242 -Hartree energ DENC = -2710.02129863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95601526 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00425955 eigenvalues EBANDS = -635.14579178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.34772481 eV energy without entropy = 4.34346526 energy(sigma->0) = 4.34630496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9976001E+02 (-0.9941961E+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 = 916.82972242 -Hartree energ DENC = -2710.02129863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95601526 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01857203 eigenvalues EBANDS = -734.92011530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.41228623 eV energy without entropy = -95.43085826 energy(sigma->0) = -95.41847691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4752993E+01 (-0.4741396E+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 = 916.82972242 -Hartree energ DENC = -2710.02129863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95601526 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02671559 eigenvalues EBANDS = -739.68125171 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16527908 eV energy without entropy = -100.19199467 energy(sigma->0) = -100.17418428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9189165E-01 (-0.9185257E-01) number of electron 49.9999932 magnetization augmentation part 2.6803740 magnetization Broyden mixing: rms(total) = 0.22283E+01 rms(broyden)= 0.22273E+01 rms(prec ) = 0.27398E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2710.02129863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.95601526 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02616616 eigenvalues EBANDS = -739.77259393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25717073 eV energy without entropy = -100.28333689 energy(sigma->0) = -100.26589278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8659763E+01 (-0.3082028E+01) number of electron 49.9999941 magnetization augmentation part 2.1196023 magnetization Broyden mixing: rms(total) = 0.11742E+01 rms(broyden)= 0.11738E+01 rms(prec ) = 0.13087E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1701 1.1701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2813.36642524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.71365594 PAW double counting = 3108.73451943 -3047.16061603 entropy T*S EENTRO = 0.01937436 eigenvalues EBANDS = -633.00278973 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.59740766 eV energy without entropy = -91.61678201 energy(sigma->0) = -91.60386578 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8325462E+00 (-0.1845532E+00) number of electron 49.9999943 magnetization augmentation part 2.0299282 magnetization Broyden mixing: rms(total) = 0.48292E+00 rms(broyden)= 0.48285E+00 rms(prec ) = 0.59101E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2584 1.1419 1.3749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2840.05374570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.82395947 PAW double counting = 4750.79558821 -4689.34599920 entropy T*S EENTRO = 0.01814674 eigenvalues EBANDS = -607.46768459 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.76486146 eV energy without entropy = -90.78300820 energy(sigma->0) = -90.77091038 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3884617E+00 (-0.5571586E-01) number of electron 49.9999942 magnetization augmentation part 2.0529647 magnetization Broyden mixing: rms(total) = 0.17024E+00 rms(broyden)= 0.17022E+00 rms(prec ) = 0.23327E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.2035 1.1016 1.1016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2855.19896561 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.05478200 PAW double counting = 5455.11881850 -5393.67437519 entropy T*S EENTRO = 0.01668848 eigenvalues EBANDS = -593.15822159 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37639978 eV energy without entropy = -90.39308827 energy(sigma->0) = -90.38196261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9275659E-01 (-0.1418671E-01) number of electron 49.9999942 magnetization augmentation part 2.0561817 magnetization Broyden mixing: rms(total) = 0.43256E-01 rms(broyden)= 0.43234E-01 rms(prec ) = 0.87732E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5082 2.3625 1.1046 1.1046 1.4611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2871.69687749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10387638 PAW double counting = 5766.01365341 -5704.62719772 entropy T*S EENTRO = 0.01647556 eigenvalues EBANDS = -577.55844696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28364320 eV energy without entropy = -90.30011876 energy(sigma->0) = -90.28913505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.6809059E-02 (-0.4421700E-02) number of electron 49.9999942 magnetization augmentation part 2.0458948 magnetization Broyden mixing: rms(total) = 0.31284E-01 rms(broyden)= 0.31271E-01 rms(prec ) = 0.55083E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 2.3015 2.3015 0.9139 1.1185 1.1185 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2880.49073394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46493429 PAW double counting = 5797.75392337 -5736.38028180 entropy T*S EENTRO = 0.01619421 eigenvalues EBANDS = -569.10574389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27683414 eV energy without entropy = -90.29302835 energy(sigma->0) = -90.28223221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3887719E-02 (-0.6940853E-03) number of electron 49.9999942 magnetization augmentation part 2.0480208 magnetization Broyden mixing: rms(total) = 0.14006E-01 rms(broyden)= 0.14005E-01 rms(prec ) = 0.32901E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5509 2.6796 2.0050 1.0545 1.1292 1.2184 1.2184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2881.99782513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43060031 PAW double counting = 5744.62466045 -5683.21760383 entropy T*S EENTRO = 0.01602106 eigenvalues EBANDS = -567.60144834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28072186 eV energy without entropy = -90.29674292 energy(sigma->0) = -90.28606221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3292848E-02 (-0.6023358E-03) number of electron 49.9999942 magnetization augmentation part 2.0516430 magnetization Broyden mixing: rms(total) = 0.12269E-01 rms(broyden)= 0.12261E-01 rms(prec ) = 0.22871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5411 2.7668 2.5524 0.9558 1.1458 1.1458 1.1105 1.1105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2884.46542436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50106998 PAW double counting = 5743.63767360 -5682.21803643 entropy T*S EENTRO = 0.01604082 eigenvalues EBANDS = -565.22021194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28401471 eV energy without entropy = -90.30005553 energy(sigma->0) = -90.28936165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 957 total energy-change (2. order) :-0.2868172E-02 (-0.1177744E-03) number of electron 49.9999942 magnetization augmentation part 2.0506959 magnetization Broyden mixing: rms(total) = 0.73419E-02 rms(broyden)= 0.73411E-02 rms(prec ) = 0.14640E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6891 3.5422 2.4875 2.1700 0.9398 1.0934 1.0934 1.0934 1.0934 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2885.37223726 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48679596 PAW double counting = 5725.86235334 -5664.43869932 entropy T*S EENTRO = 0.01596223 eigenvalues EBANDS = -564.30593144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28688288 eV energy without entropy = -90.30284510 energy(sigma->0) = -90.29220362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3162848E-02 (-0.1204679E-03) number of electron 49.9999942 magnetization augmentation part 2.0495808 magnetization Broyden mixing: rms(total) = 0.50308E-02 rms(broyden)= 0.50285E-02 rms(prec ) = 0.85206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7170 4.3856 2.4913 2.3576 1.1334 1.1334 1.0263 0.8979 1.0139 1.0139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2886.85461459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52303076 PAW double counting = 5737.31520729 -5675.89177630 entropy T*S EENTRO = 0.01586567 eigenvalues EBANDS = -562.86263217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29004573 eV energy without entropy = -90.30591140 energy(sigma->0) = -90.29533428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2362699E-02 (-0.3220039E-04) number of electron 49.9999942 magnetization augmentation part 2.0488705 magnetization Broyden mixing: rms(total) = 0.34164E-02 rms(broyden)= 0.34154E-02 rms(prec ) = 0.55078E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8097 5.3710 2.6821 2.2988 1.5424 1.0904 1.0904 1.0946 1.0946 0.9165 0.9165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2887.27535650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53099214 PAW double counting = 5740.35813189 -5678.93738742 entropy T*S EENTRO = 0.01586559 eigenvalues EBANDS = -562.44952773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29240843 eV energy without entropy = -90.30827401 energy(sigma->0) = -90.29769696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1494003E-02 (-0.4435492E-04) number of electron 49.9999942 magnetization augmentation part 2.0501204 magnetization Broyden mixing: rms(total) = 0.28635E-02 rms(broyden)= 0.28610E-02 rms(prec ) = 0.40981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8990 5.9270 3.0395 2.5803 1.8819 1.0628 1.0628 1.1628 1.1628 1.1944 0.9073 0.9073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2887.25906584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51943588 PAW double counting = 5736.23979205 -5674.81624454 entropy T*S EENTRO = 0.01587135 eigenvalues EBANDS = -562.45856495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29390243 eV energy without entropy = -90.30977378 energy(sigma->0) = -90.29919288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.8274485E-03 (-0.1589126E-04) number of electron 49.9999942 magnetization augmentation part 2.0501364 magnetization Broyden mixing: rms(total) = 0.14267E-02 rms(broyden)= 0.14259E-02 rms(prec ) = 0.19316E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8322 6.2529 3.0079 2.5387 1.9461 1.0516 1.0516 1.1474 1.1474 1.1878 0.9576 0.8488 0.8488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2887.31010014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51848149 PAW double counting = 5737.98451611 -5676.56100104 entropy T*S EENTRO = 0.01583888 eigenvalues EBANDS = -562.40733878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29472988 eV energy without entropy = -90.31056875 energy(sigma->0) = -90.30000950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1148343E-03 (-0.3253472E-05) number of electron 49.9999942 magnetization augmentation part 2.0499876 magnetization Broyden mixing: rms(total) = 0.86371E-03 rms(broyden)= 0.86327E-03 rms(prec ) = 0.12668E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9275 6.8312 3.4923 2.4749 2.4749 1.5606 1.1269 1.1269 1.0724 1.0724 0.9033 0.9033 1.0093 1.0093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2887.29864753 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51816152 PAW double counting = 5738.18296246 -5676.75957069 entropy T*S EENTRO = 0.01584583 eigenvalues EBANDS = -562.41846992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29484471 eV energy without entropy = -90.31069054 energy(sigma->0) = -90.30012665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 569 total energy-change (2. order) :-0.2263476E-03 (-0.3324350E-05) number of electron 49.9999942 magnetization augmentation part 2.0498084 magnetization Broyden mixing: rms(total) = 0.38761E-03 rms(broyden)= 0.38711E-03 rms(prec ) = 0.58216E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9204 7.3805 3.9568 2.6072 2.2805 1.5722 0.9993 0.9993 1.0911 1.0911 1.0884 1.0884 0.9696 0.8804 0.8804 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2887.27722493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51703016 PAW double counting = 5738.69597929 -5677.27252371 entropy T*S EENTRO = 0.01585276 eigenvalues EBANDS = -562.43905824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29507106 eV energy without entropy = -90.31092382 energy(sigma->0) = -90.30035531 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3193635E-04 (-0.1745984E-06) number of electron 49.9999942 magnetization augmentation part 2.0497965 magnetization Broyden mixing: rms(total) = 0.28743E-03 rms(broyden)= 0.28741E-03 rms(prec ) = 0.42969E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9710 7.5522 4.1189 2.4864 2.4864 1.8565 1.5508 1.0343 1.0343 1.2071 1.2071 1.1145 1.1145 1.0158 0.8933 0.8933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2887.27391774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51703564 PAW double counting = 5738.76551202 -5677.34213882 entropy T*S EENTRO = 0.01585052 eigenvalues EBANDS = -562.44231824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29510299 eV energy without entropy = -90.31095352 energy(sigma->0) = -90.30038650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 427 total energy-change (2. order) :-0.6543813E-04 (-0.1262932E-05) number of electron 49.9999942 magnetization augmentation part 2.0498431 magnetization Broyden mixing: rms(total) = 0.31174E-03 rms(broyden)= 0.31153E-03 rms(prec ) = 0.40116E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9813 7.7319 4.7536 2.8657 2.6005 2.0319 1.4798 1.0271 1.0271 1.1359 1.1359 1.1431 1.1431 0.9442 0.9442 0.8679 0.8679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2887.25839871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51647098 PAW double counting = 5738.02799238 -5676.60461957 entropy T*S EENTRO = 0.01584316 eigenvalues EBANDS = -562.45733029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29516843 eV energy without entropy = -90.31101159 energy(sigma->0) = -90.30044949 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.5470056E-05 (-0.1943400E-06) number of electron 49.9999942 magnetization augmentation part 2.0498431 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 916.82972242 -Hartree energ DENC = -2887.26167562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51671909 PAW double counting = 5738.27124867 -5676.84793669 entropy T*S EENTRO = 0.01584520 eigenvalues EBANDS = -562.45424815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29517390 eV energy without entropy = -90.31101910 energy(sigma->0) = -90.30045564 -------------------------------------------------------------------------------------------------------- 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 -79.5857 2 -79.6407 3 -79.7308 4 -79.6493 5 -93.0446 6 -93.0139 7 -93.0859 8 -92.7553 9 -39.6334 10 -39.5957 11 -39.5788 12 -39.5771 13 -39.6332 14 -39.7965 15 -39.6285 16 -39.6261 17 -39.6603 18 -44.2399 E-fermi : -5.7159 XC(G=0): -2.6423 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2580 2.00000 2 -24.0018 2.00000 3 -23.6684 2.00000 4 -23.3154 2.00000 5 -14.0803 2.00000 6 -13.4788 2.00000 7 -12.6089 2.00000 8 -11.5798 2.00000 9 -10.4801 2.00000 10 -9.8813 2.00000 11 -9.4458 2.00000 12 -9.3634 2.00000 13 -8.9094 2.00000 14 -8.5480 2.00000 15 -8.5129 2.00000 16 -8.1638 2.00000 17 -7.8302 2.00000 18 -7.5487 2.00000 19 -7.1282 2.00000 20 -6.8874 2.00000 21 -6.8318 2.00000 22 -6.3980 2.00002 23 -6.2896 2.00038 24 -6.1276 2.01318 25 -5.8791 1.98805 26 -0.0073 0.00000 27 0.0690 0.00000 28 0.5942 0.00000 29 0.6454 0.00000 30 0.7184 0.00000 31 1.1798 0.00000 32 1.3879 0.00000 33 1.5398 0.00000 34 1.6004 0.00000 35 1.7807 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2585 2.00000 2 -24.0023 2.00000 3 -23.6688 2.00000 4 -23.3159 2.00000 5 -14.0805 2.00000 6 -13.4791 2.00000 7 -12.6093 2.00000 8 -11.5803 2.00000 9 -10.4795 2.00000 10 -9.8817 2.00000 11 -9.4473 2.00000 12 -9.3644 2.00000 13 -8.9094 2.00000 14 -8.5484 2.00000 15 -8.5125 2.00000 16 -8.1641 2.00000 17 -7.8313 2.00000 18 -7.5491 2.00000 19 -7.1303 2.00000 20 -6.8890 2.00000 21 -6.8331 2.00000 22 -6.3994 2.00001 23 -6.2914 2.00036 24 -6.1230 2.01424 25 -5.8833 1.99781 26 0.0312 0.00000 27 0.1827 0.00000 28 0.5427 0.00000 29 0.6964 0.00000 30 0.7399 0.00000 31 0.9846 0.00000 32 1.3411 0.00000 33 1.4325 0.00000 34 1.6672 0.00000 35 1.7669 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.353E+02 0.191E+03 0.639E+02 0.375E+02 -.211E+03 -.728E+02 -.218E+01 0.195E+02 0.897E+01 0.135E-03 -.131E-02 -.280E-04 -.554E+02 -.444E+02 0.136E+03 0.475E+02 0.405E+02 -.148E+03 0.801E+01 0.400E+01 0.122E+02 0.470E-03 0.389E-03 0.278E-03 0.186E+02 0.493E+02 -.138E+03 -.516E+01 -.500E+02 0.146E+03 -.135E+02 0.100E+01 -.818E+01 -.401E-03 -.469E-03 -.490E-04 0.102E+03 -.139E+03 0.347E+02 -.125E+03 0.127E+03 -.616E+02 0.221E+02 0.102E+02 0.273E+02 -.716E-03 0.669E-03 -.491E-03 0.119E+03 0.136E+03 -.576E+01 -.121E+03 -.138E+03 0.521E+01 0.247E+01 0.172E+01 0.338E+00 0.284E-03 -.119E-02 -.754E-03 -.167E+03 0.595E+02 0.249E+02 0.170E+03 -.612E+02 -.241E+02 -.368E+01 0.173E+01 -.792E+00 0.909E-04 -.137E-02 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--------------------------------------------------- free energy TOTEN = -90.2951739031 eV energy without entropy= -90.3110191017 energy(sigma->0) = -90.30045564 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.238 2.975 0.005 4.219 2 1.231 2.976 0.004 4.212 3 1.234 2.984 0.005 4.222 4 1.242 2.957 0.010 4.209 5 0.673 0.968 0.316 1.957 6 0.671 0.963 0.311 1.945 7 0.672 0.956 0.294 1.922 8 0.685 0.968 0.200 1.854 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.154 0.001 0.000 0.155 14 0.152 0.001 0.000 0.153 15 0.153 0.001 0.000 0.153 16 0.148 0.001 0.000 0.149 17 0.149 0.001 0.000 0.150 18 0.159 0.006 0.000 0.166 -------------------------------------------------- tot 9.17 15.76 1.15 26.08 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 161.228 User time (sec): 160.000 System time (sec): 1.228 Elapsed time (sec): 161.543 Maximum memory used (kb): 888024. Average memory used (kb): N/A Minor page faults: 167169 Major page faults: 0 Voluntary context switches: 4272