vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:26:31 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.225 0.488- 5 1.64 6 1.66 2 0.530 0.481 0.420- 6 1.62 8 1.69 3 0.327 0.357 0.675- 7 1.63 5 1.67 4 0.345 0.596 0.544- 18 1.01 7 1.70 8 2.02 5 0.333 0.224 0.575- 10 1.49 9 1.50 1 1.64 3 1.67 6 0.589 0.333 0.444- 11 1.49 12 1.49 2 1.62 1 1.66 7 0.288 0.515 0.683- 14 1.48 13 1.49 3 1.63 4 1.70 8 0.502 0.647 0.428- 17 1.47 16 1.49 15 1.62 2 1.69 4 2.02 9 0.326 0.102 0.662- 5 1.50 10 0.215 0.232 0.484- 5 1.49 11 0.651 0.279 0.320- 6 1.49 12 0.686 0.334 0.557- 6 1.49 13 0.142 0.541 0.674- 7 1.49 14 0.356 0.574 0.801- 7 1.48 15 0.399 0.771 0.435- 8 1.62 16 0.533 0.675 0.285- 8 1.49 17 0.598 0.696 0.529- 8 1.47 18 0.318 0.691 0.524- 4 1.01 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) 0.471212170 0.224623790 0.488484640 0.530049680 0.481079710 0.419814020 0.326942450 0.357085160 0.675399470 0.344695650 0.596044050 0.544408090 0.332620430 0.223775440 0.575478030 0.589323730 0.332502670 0.444378540 0.288100430 0.514964350 0.683287670 0.502285100 0.647119820 0.428472370 0.326250690 0.101522740 0.661729210 0.215002110 0.232152700 0.483618140 0.650984650 0.279439180 0.319993030 0.686489750 0.333979020 0.556989980 0.141911320 0.540976690 0.673532870 0.355953640 0.573889290 0.801470990 0.399029930 0.771456040 0.435367390 0.533187010 0.674660170 0.284927540 0.598090160 0.695855630 0.529423050 0.317957180 0.691391510 0.524282970 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) 0.47121217 0.22462379 0.48848464 0.53004968 0.48107971 0.41981402 0.32694245 0.35708516 0.67539947 0.34469565 0.59604405 0.54440809 0.33262043 0.22377544 0.57547803 0.58932373 0.33250267 0.44437854 0.28810043 0.51496435 0.68328767 0.50228510 0.64711982 0.42847237 0.32625069 0.10152274 0.66172921 0.21500211 0.23215270 0.48361814 0.65098465 0.27943918 0.31999303 0.68648975 0.33397902 0.55698998 0.14191132 0.54097669 0.67353287 0.35595364 0.57388929 0.80147099 0.39902993 0.77145604 0.43536739 0.53318701 0.67466017 0.28492754 0.59809016 0.69585563 0.52942305 0.31795718 0.69139151 0.52428297 position of ions in cartesian coordinates (Angst): 4.71212170 2.24623790 4.88484640 5.30049680 4.81079710 4.19814020 3.26942450 3.57085160 6.75399470 3.44695650 5.96044050 5.44408090 3.32620430 2.23775440 5.75478030 5.89323730 3.32502670 4.44378540 2.88100430 5.14964350 6.83287670 5.02285100 6.47119820 4.28472370 3.26250690 1.01522740 6.61729210 2.15002110 2.32152700 4.83618140 6.50984650 2.79439180 3.19993030 6.86489750 3.33979020 5.56989980 1.41911320 5.40976690 6.73532870 3.55953640 5.73889290 8.01470990 3.99029930 7.71456040 4.35367390 5.33187010 6.74660170 2.84927540 5.98090160 6.95855630 5.29423050 3.17957180 6.91391510 5.24282970 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1345 Maximum index for augmentation-charges 4063 (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) : 0.3731776E+03 (-0.1430602E+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 = 1137.99426383 -Hartree energ DENC = -2930.77269996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63811404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00186123 eigenvalues EBANDS = -267.40880591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.17755123 eV energy without entropy = 373.17569000 energy(sigma->0) = 373.17693082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 885 total energy-change (2. order) :-0.3697579E+03 (-0.3574379E+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 = 1137.99426383 -Hartree energ DENC = -2930.77269996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63811404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00471578 eigenvalues EBANDS = -637.16959102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.41962067 eV energy without entropy = 3.41490489 energy(sigma->0) = 3.41804874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.9753548E+02 (-0.9719108E+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 = 1137.99426383 -Hartree energ DENC = -2930.77269996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63811404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01177274 eigenvalues EBANDS = -734.71213217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.11586352 eV energy without entropy = -94.12763626 energy(sigma->0) = -94.11978777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4563793E+01 (-0.4552608E+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 = 1137.99426383 -Hartree energ DENC = -2930.77269996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63811404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159823 eigenvalues EBANDS = -739.27575072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.67965658 eV energy without entropy = -98.69125481 energy(sigma->0) = -98.68352266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9928574E-01 (-0.9924285E-01) number of electron 50.0000009 magnetization augmentation part 2.6589639 magnetization Broyden mixing: rms(total) = 0.21814E+01 rms(broyden)= 0.21805E+01 rms(prec ) = 0.26826E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -2930.77269996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63811404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159780 eigenvalues EBANDS = -739.37503602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.77894231 eV energy without entropy = -98.79054011 energy(sigma->0) = -98.78280825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8283199E+01 (-0.2866995E+01) number of electron 50.0000006 magnetization augmentation part 2.1113900 magnetization Broyden mixing: rms(total) = 0.11170E+01 rms(broyden)= 0.11166E+01 rms(prec ) = 0.12570E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1921 1.1921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3029.43754452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.11461481 PAW double counting = 3058.77953307 -2997.10537446 entropy T*S EENTRO = 0.01357144 eigenvalues EBANDS = -637.48995875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49574337 eV energy without entropy = -90.50931481 energy(sigma->0) = -90.50026719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8657683E+00 (-0.1802121E+00) number of electron 50.0000003 magnetization augmentation part 2.0256842 magnetization Broyden mixing: rms(total) = 0.46768E+00 rms(broyden)= 0.46761E+00 rms(prec ) = 0.57650E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2832 1.1339 1.4326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3055.30909677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.18659167 PAW double counting = 4598.48677030 -4536.91655294 entropy T*S EENTRO = 0.01251358 eigenvalues EBANDS = -612.71961591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.62997506 eV energy without entropy = -89.64248863 energy(sigma->0) = -89.63414625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3887374E+00 (-0.6225521E-01) number of electron 50.0000004 magnetization augmentation part 2.0465413 magnetization Broyden mixing: rms(total) = 0.15542E+00 rms(broyden)= 0.15541E+00 rms(prec ) = 0.21926E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4522 2.1459 1.1054 1.1054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3070.21650840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41110001 PAW double counting = 5285.96807497 -5224.39239564 entropy T*S EENTRO = 0.01179436 eigenvalues EBANDS = -598.65271796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24123762 eV energy without entropy = -89.25303199 energy(sigma->0) = -89.24516908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8325914E-01 (-0.1230986E-01) number of electron 50.0000004 magnetization augmentation part 2.0506893 magnetization Broyden mixing: rms(total) = 0.44583E-01 rms(broyden)= 0.44562E-01 rms(prec ) = 0.93043E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4873 2.3656 1.1508 1.1508 1.2822 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3085.25525235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33604204 PAW double counting = 5538.52849453 -5476.99655380 entropy T*S EENTRO = 0.01183315 eigenvalues EBANDS = -584.41195708 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15797848 eV energy without entropy = -89.16981163 energy(sigma->0) = -89.16192287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1207255E-01 (-0.4876232E-02) number of electron 50.0000004 magnetization augmentation part 2.0388065 magnetization Broyden mixing: rms(total) = 0.33553E-01 rms(broyden)= 0.33540E-01 rms(prec ) = 0.61020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5719 2.3528 2.3528 0.9017 1.1261 1.1261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3094.25300405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71542400 PAW double counting = 5592.11252928 -5530.59948956 entropy T*S EENTRO = 0.01200204 eigenvalues EBANDS = -575.76278267 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14590594 eV energy without entropy = -89.15790798 energy(sigma->0) = -89.14990662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.1347247E-02 (-0.9773637E-03) number of electron 50.0000004 magnetization augmentation part 2.0437295 magnetization Broyden mixing: rms(total) = 0.11758E-01 rms(broyden)= 0.11753E-01 rms(prec ) = 0.33134E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5629 2.7378 2.2141 0.9564 1.1626 1.1534 1.1534 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3096.22873609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67282049 PAW double counting = 5528.88158271 -5467.32921851 entropy T*S EENTRO = 0.01199133 eigenvalues EBANDS = -573.78510814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14725319 eV energy without entropy = -89.15924451 energy(sigma->0) = -89.15125030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2309142E-02 (-0.3508109E-03) number of electron 50.0000004 magnetization augmentation part 2.0448415 magnetization Broyden mixing: rms(total) = 0.12221E-01 rms(broyden)= 0.12219E-01 rms(prec ) = 0.23683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5974 2.7299 2.7299 0.9384 1.2716 1.2716 1.1203 1.1203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3098.85354188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74722009 PAW double counting = 5530.72397886 -5469.16336401 entropy T*S EENTRO = 0.01199427 eigenvalues EBANDS = -571.24526468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.14956233 eV energy without entropy = -89.16155660 energy(sigma->0) = -89.15356042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.5535029E-02 (-0.1842426E-03) number of electron 50.0000004 magnetization augmentation part 2.0436694 magnetization Broyden mixing: rms(total) = 0.64973E-02 rms(broyden)= 0.64954E-02 rms(prec ) = 0.12593E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7260 3.9799 2.3304 2.3304 0.9251 1.0718 1.0718 1.0491 1.0491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3100.36084339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74872351 PAW double counting = 5521.64986532 -5460.08331101 entropy T*S EENTRO = 0.01203211 eigenvalues EBANDS = -569.75097894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15509736 eV energy without entropy = -89.16712947 energy(sigma->0) = -89.15910806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.2609252E-02 (-0.7878544E-04) number of electron 50.0000004 magnetization augmentation part 2.0427656 magnetization Broyden mixing: rms(total) = 0.46143E-02 rms(broyden)= 0.46133E-02 rms(prec ) = 0.80487E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7829 4.7168 2.5522 2.3380 1.1842 1.1842 0.9029 1.0758 1.0462 1.0462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3101.53363196 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78363017 PAW double counting = 5531.66614172 -5470.10058932 entropy T*S EENTRO = 0.01203321 eigenvalues EBANDS = -568.61470546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.15770661 eV energy without entropy = -89.16973982 energy(sigma->0) = -89.16171768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) :-0.2981995E-02 (-0.6408618E-04) number of electron 50.0000004 magnetization augmentation part 2.0426154 magnetization Broyden mixing: rms(total) = 0.31740E-02 rms(broyden)= 0.31722E-02 rms(prec ) = 0.50090E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8019 5.5712 2.6522 2.1746 1.6273 1.0613 1.0613 1.1177 1.1177 0.9026 0.7326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3101.76620155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77758123 PAW double counting = 5528.84308885 -5467.27914624 entropy T*S EENTRO = 0.01202708 eigenvalues EBANDS = -568.37745300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16068860 eV energy without entropy = -89.17271568 energy(sigma->0) = -89.16469763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1071981E-02 (-0.1044111E-04) number of electron 50.0000004 magnetization augmentation part 2.0430431 magnetization Broyden mixing: rms(total) = 0.22787E-02 rms(broyden)= 0.22783E-02 rms(prec ) = 0.35519E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9029 6.1934 2.9450 2.3776 2.0476 0.9289 1.0267 1.0267 1.1357 1.1357 1.0574 1.0574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3101.72583271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76982932 PAW double counting = 5527.78564049 -5466.22079393 entropy T*S EENTRO = 0.01202752 eigenvalues EBANDS = -568.41204629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16176058 eV energy without entropy = -89.17378811 energy(sigma->0) = -89.16576976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.1061396E-02 (-0.1715590E-04) number of electron 50.0000004 magnetization augmentation part 2.0434499 magnetization Broyden mixing: rms(total) = 0.10404E-02 rms(broyden)= 0.10388E-02 rms(prec ) = 0.17012E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9416 6.7090 3.1156 2.3232 2.3232 1.6864 1.0261 1.0261 1.1108 1.1108 0.9047 0.9817 0.9817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3101.73631402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76637117 PAW double counting = 5528.84399956 -5467.27907765 entropy T*S EENTRO = 0.01203042 eigenvalues EBANDS = -568.39924650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16282198 eV energy without entropy = -89.17485240 energy(sigma->0) = -89.16683212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.4414311E-03 (-0.4850663E-05) number of electron 50.0000004 magnetization augmentation part 2.0432265 magnetization Broyden mixing: rms(total) = 0.77168E-03 rms(broyden)= 0.77132E-03 rms(prec ) = 0.10793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9538 7.1551 3.6231 2.5982 2.1578 1.5148 1.0523 1.0523 1.0970 1.0970 0.9222 0.9439 1.0925 1.0925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3101.72326269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76624388 PAW double counting = 5529.86387807 -5468.29941311 entropy T*S EENTRO = 0.01203014 eigenvalues EBANDS = -568.41215473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16326341 eV energy without entropy = -89.17529355 energy(sigma->0) = -89.16727346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.9372158E-04 (-0.1064781E-05) number of electron 50.0000004 magnetization augmentation part 2.0432065 magnetization Broyden mixing: rms(total) = 0.40613E-03 rms(broyden)= 0.40597E-03 rms(prec ) = 0.58775E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9731 7.2263 3.9247 2.5344 2.1533 1.7198 1.7198 1.0465 1.0465 1.1382 1.1382 1.1546 0.9182 0.9513 0.9513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3101.73082250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76629112 PAW double counting = 5529.95353075 -5468.38896839 entropy T*S EENTRO = 0.01202795 eigenvalues EBANDS = -568.40483109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16335713 eV energy without entropy = -89.17538509 energy(sigma->0) = -89.16736645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 484 total energy-change (2. order) :-0.9489703E-04 (-0.1930939E-05) number of electron 50.0000004 magnetization augmentation part 2.0432507 magnetization Broyden mixing: rms(total) = 0.58490E-03 rms(broyden)= 0.58454E-03 rms(prec ) = 0.75698E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9988 7.5578 4.5595 2.6376 2.6376 1.9303 1.4395 1.0666 1.0666 1.1245 1.1245 0.9024 0.9554 0.9554 1.0120 1.0120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3101.71608349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76566636 PAW double counting = 5529.50440557 -5467.93969834 entropy T*S EENTRO = 0.01202673 eigenvalues EBANDS = -568.41918389 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16345203 eV energy without entropy = -89.17547876 energy(sigma->0) = -89.16746094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2406956E-04 (-0.3551899E-06) number of electron 50.0000004 magnetization augmentation part 2.0431983 magnetization Broyden mixing: rms(total) = 0.37231E-03 rms(broyden)= 0.37226E-03 rms(prec ) = 0.47626E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9787 7.6953 4.7168 2.7602 2.6299 1.9972 1.6108 1.0991 1.0991 1.1101 1.1101 0.9293 0.9293 0.9762 0.9762 1.0095 1.0095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3101.71818277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76596001 PAW double counting = 5529.70188868 -5468.13727758 entropy T*S EENTRO = 0.01202802 eigenvalues EBANDS = -568.41730748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16347610 eV energy without entropy = -89.17550412 energy(sigma->0) = -89.16748544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.6957805E-05 (-0.3686038E-06) number of electron 50.0000004 magnetization augmentation part 2.0431983 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1137.99426383 -Hartree energ DENC = -3101.72160432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76614119 PAW double counting = 5529.74036375 -5468.17580327 entropy T*S EENTRO = 0.01202871 eigenvalues EBANDS = -568.41402415 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.16348306 eV energy without entropy = -89.17551177 energy(sigma->0) = -89.16749263 -------------------------------------------------------------------------------------------------------- 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 -79.5490 2 -79.0688 3 -80.0824 4 -80.8312 5 -93.2823 6 -92.7881 7 -93.7304 8 -92.7708 9 -39.8097 10 -39.6981 11 -39.3845 12 -39.3014 13 -40.2149 14 -40.2225 15 -38.7388 16 -38.8927 17 -39.3191 18 -44.1242 E-fermi : -5.0825 XC(G=0): -2.5884 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -25.2012 2.00000 2 -24.2176 2.00000 3 -23.6296 2.00000 4 -22.9792 2.00000 5 -14.5523 2.00000 6 -13.3999 2.00000 7 -13.1307 2.00000 8 -11.8203 2.00000 9 -10.6830 2.00000 10 -10.2772 2.00000 11 -9.6998 2.00000 12 -9.3014 2.00000 13 -9.2272 2.00000 14 -8.8197 2.00000 15 -8.5455 2.00000 16 -8.3664 2.00000 17 -8.1789 2.00000 18 -7.5651 2.00000 19 -7.3481 2.00000 20 -7.0639 2.00000 21 -6.6914 2.00000 22 -6.4563 2.00000 23 -6.1802 2.00000 24 -5.6114 2.00119 25 -5.2470 1.99116 26 -0.0830 -0.00000 27 0.0636 -0.00000 28 0.1311 -0.00000 29 0.6508 0.00000 30 0.8517 0.00000 31 1.1336 0.00000 32 1.3379 0.00000 33 1.4311 0.00000 34 1.5633 0.00000 35 1.7027 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -25.2018 2.00000 2 -24.2181 2.00000 3 -23.6301 2.00000 4 -22.9797 2.00000 5 -14.5525 2.00000 6 -13.4004 2.00000 7 -13.1310 2.00000 8 -11.8209 2.00000 9 -10.6829 2.00000 10 -10.2771 2.00000 11 -9.7007 2.00000 12 -9.3018 2.00000 13 -9.2288 2.00000 14 -8.8188 2.00000 15 -8.5463 2.00000 16 -8.3668 2.00000 17 -8.1796 2.00000 18 -7.5657 2.00000 19 -7.3489 2.00000 20 -7.0654 2.00000 21 -6.6922 2.00000 22 -6.4575 2.00000 23 -6.1813 2.00000 24 -5.6126 2.00115 25 -5.2481 1.99369 26 0.0131 -0.00000 27 0.1258 -0.00000 28 0.1641 -0.00000 29 0.6119 0.00000 30 0.7258 0.00000 31 1.0182 0.00000 32 1.1681 0.00000 33 1.3961 0.00000 34 1.5848 0.00000 35 1.7024 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band 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Local -1363.91191 -3627.88703 -972.35512 137.71450 192.31853 1163.87086 n-local 13.20062 15.35888 15.43354 -2.54232 0.91114 2.37278 augment 8.07240 5.83106 8.17080 0.73464 0.24156 0.41176 Kinetic 759.41095 713.10386 766.58375 8.32049 5.51468 14.02355 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.8602264 -4.3746729 -2.5156706 0.9553757 0.0763758 -0.9231745 in kB -2.9804126 -7.0090017 -4.0305504 1.5306813 0.1223675 -1.4790892 external PRESSURE = -4.6733216 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.528E+02 0.201E+03 0.692E+02 0.588E+02 -.220E+03 -.784E+02 -.619E+01 0.196E+02 0.922E+01 0.376E-03 -.160E-02 -.728E-03 -.964E+02 -.351E+02 0.134E+03 0.905E+02 0.376E+02 -.141E+03 0.576E+01 -.253E+01 0.752E+01 -.128E-03 0.427E-03 -.629E-03 0.620E+02 0.717E+02 -.190E+03 -.547E+02 -.800E+02 0.207E+03 -.728E+01 0.830E+01 -.172E+02 -.856E-04 -.358E-03 0.685E-03 0.965E+02 -.105E+03 0.584E+01 -.872E+02 0.880E+02 -.181E+02 -.970E+01 0.174E+02 0.126E+02 -.117E-03 -.165E-04 -.458E-03 0.116E+03 0.145E+03 -.152E+02 -.118E+03 -.148E+03 0.137E+02 0.214E+01 0.238E+01 0.150E+01 0.422E-03 -.119E-04 -.200E-03 -.172E+03 0.663E+02 0.501E+02 0.176E+03 -.660E+02 -.500E+02 -.371E+01 -.334E+00 -.410E-01 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0.124928 0.318444 3.32620 2.23775 5.75478 -0.105550 0.030806 -0.047598 5.89324 3.32503 4.44379 0.077674 -0.050010 0.082902 2.88100 5.14964 6.83288 0.019069 0.066918 -0.187922 5.02285 6.47120 4.28472 -0.008853 0.214896 -0.286305 3.26251 1.01523 6.61729 0.077540 0.209479 -0.105064 2.15002 2.32153 4.83618 0.063734 -0.052301 0.037966 6.50985 2.79439 3.19993 -0.032439 -0.004996 -0.025578 6.86490 3.33979 5.56990 0.133134 0.062840 0.022868 1.41911 5.40977 6.73533 -0.028440 -0.112122 0.256272 3.55954 5.73889 8.01471 -0.101726 -0.034888 0.040153 3.99030 7.71456 4.35367 0.292816 -0.203699 -0.259137 5.33187 6.74660 2.84928 0.181638 0.080768 -0.063564 5.98090 6.95856 5.29423 0.267198 0.123256 0.093516 3.17957 6.91392 5.24283 -0.153152 -0.417914 0.240784 ----------------------------------------------------------------------------------- total drift: 0.000169 -0.005490 0.010798 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.1634830579 eV energy without entropy= -89.1755117679 energy(sigma->0) = -89.16749263 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.239 2.966 0.005 4.210 2 1.233 2.981 0.004 4.218 3 1.236 2.969 0.005 4.210 4 1.250 2.951 0.009 4.210 5 0.672 0.947 0.297 1.915 6 0.670 0.959 0.315 1.944 7 0.678 0.949 0.283 1.910 8 0.660 0.901 0.233 1.794 9 0.150 0.001 0.000 0.151 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.151 0.001 0.000 0.152 15 0.149 0.000 0.000 0.149 16 0.152 0.001 0.000 0.153 17 0.153 0.001 0.000 0.154 18 0.137 0.006 0.000 0.143 -------------------------------------------------- tot 9.14 15.63 1.15 25.92 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.780 User time (sec): 157.952 System time (sec): 0.828 Elapsed time (sec): 158.936 Maximum memory used (kb): 888512. Average memory used (kb): N/A Minor page faults: 174975 Major page faults: 0 Voluntary context switches: 2367