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 06:34:35 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 0.465 0.256 0.488- 6 1.64 5 1.64 2 0.548 0.502 0.420- 6 1.63 8 1.64 3 0.292 0.349 0.676- 5 1.64 7 1.64 4 0.271 0.586 0.561- 18 0.97 7 1.66 5 0.326 0.230 0.570- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.594 0.348 0.445- 11 1.48 12 1.48 2 1.63 1 1.64 7 0.250 0.506 0.704- 14 1.49 13 1.50 3 1.64 4 1.66 8 0.568 0.664 0.400- 15 1.48 16 1.49 17 1.49 2 1.64 9 0.341 0.104 0.649- 5 1.49 10 0.216 0.217 0.470- 5 1.49 11 0.648 0.290 0.320- 6 1.48 12 0.696 0.345 0.552- 6 1.48 13 0.107 0.516 0.748- 7 1.50 14 0.343 0.558 0.808- 7 1.49 15 0.440 0.733 0.425- 8 1.48 16 0.611 0.691 0.260- 8 1.49 17 0.674 0.713 0.494- 8 1.49 18 0.220 0.666 0.543- 4 0.97 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) 0.465337390 0.256032460 0.488273360 0.548074170 0.502107440 0.419998250 0.291788970 0.349424610 0.676186000 0.271233870 0.585900930 0.560603930 0.325934530 0.229563080 0.570008930 0.593735330 0.347723650 0.444726810 0.250202700 0.505569400 0.703848350 0.568047450 0.663952360 0.400122890 0.341412880 0.104210300 0.648966740 0.216188830 0.217198450 0.469553130 0.647513100 0.289664250 0.319575800 0.695838560 0.344773460 0.552472020 0.107475400 0.515931580 0.747623180 0.343114110 0.557513380 0.807778800 0.439620470 0.733028760 0.424685220 0.611101900 0.691262520 0.259902840 0.673768730 0.712970410 0.493642950 0.219697620 0.665690790 0.543088950 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) 0.46533739 0.25603246 0.48827336 0.54807417 0.50210744 0.41999825 0.29178897 0.34942461 0.67618600 0.27123387 0.58590093 0.56060393 0.32593453 0.22956308 0.57000893 0.59373533 0.34772365 0.44472681 0.25020270 0.50556940 0.70384835 0.56804745 0.66395236 0.40012289 0.34141288 0.10421030 0.64896674 0.21618883 0.21719845 0.46955313 0.64751310 0.28966425 0.31957580 0.69583856 0.34477346 0.55247202 0.10747540 0.51593158 0.74762318 0.34311411 0.55751338 0.80777880 0.43962047 0.73302876 0.42468522 0.61110190 0.69126252 0.25990284 0.67376873 0.71297041 0.49364295 0.21969762 0.66569079 0.54308895 position of ions in cartesian coordinates (Angst): 4.65337390 2.56032460 4.88273360 5.48074170 5.02107440 4.19998250 2.91788970 3.49424610 6.76186000 2.71233870 5.85900930 5.60603930 3.25934530 2.29563080 5.70008930 5.93735330 3.47723650 4.44726810 2.50202700 5.05569400 7.03848350 5.68047450 6.63952360 4.00122890 3.41412880 1.04210300 6.48966740 2.16188830 2.17198450 4.69553130 6.47513100 2.89664250 3.19575800 6.95838560 3.44773460 5.52472020 1.07475400 5.15931580 7.47623180 3.43114110 5.57513380 8.07778800 4.39620470 7.33028760 4.24685220 6.11101900 6.91262520 2.59902840 6.73768730 7.12970410 4.93642950 2.19697620 6.65690790 5.43088950 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4068 (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) : 0.3658978E+03 (-0.1432920E+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 = 921.98053737 -Hartree energ DENC = -2714.84582518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90008678 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00357883 eigenvalues EBANDS = -273.85827050 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.89776763 eV energy without entropy = 365.90134646 energy(sigma->0) = 365.89896057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3648496E+03 (-0.3532396E+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 = 921.98053737 -Hartree energ DENC = -2714.84582518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90008678 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00607563 eigenvalues EBANDS = -638.71753436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.04815823 eV energy without entropy = 1.04208259 energy(sigma->0) = 1.04613302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9704271E+02 (-0.9674325E+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 = 921.98053737 -Hartree energ DENC = -2714.84582518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90008678 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02468743 eigenvalues EBANDS = -735.77885654 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.99455216 eV energy without entropy = -96.01923959 energy(sigma->0) = -96.00278130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4325821E+01 (-0.4316994E+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 = 921.98053737 -Hartree energ DENC = -2714.84582518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90008678 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02920804 eigenvalues EBANDS = -740.10919776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32037277 eV energy without entropy = -100.34958081 energy(sigma->0) = -100.33010878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8366819E-01 (-0.8364192E-01) number of electron 50.0000061 magnetization augmentation part 2.6854173 magnetization Broyden mixing: rms(total) = 0.22382E+01 rms(broyden)= 0.22371E+01 rms(prec ) = 0.27518E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2714.84582518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.90008678 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02903868 eigenvalues EBANDS = -740.19269659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.40404096 eV energy without entropy = -100.43307964 energy(sigma->0) = -100.41372052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8728370E+01 (-0.3111813E+01) number of electron 50.0000053 magnetization augmentation part 2.1215697 magnetization Broyden mixing: rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01 rms(prec ) = 0.13082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1734 1.1734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2819.24750187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66386617 PAW double counting = 3121.76209353 -3060.20169652 entropy T*S EENTRO = 0.02572346 eigenvalues EBANDS = -632.29384439 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67567106 eV energy without entropy = -91.70139453 energy(sigma->0) = -91.68424555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8676068E+00 (-0.1793672E+00) number of electron 50.0000050 magnetization augmentation part 2.0381201 magnetization Broyden mixing: rms(total) = 0.48370E+00 rms(broyden)= 0.48362E+00 rms(prec ) = 0.59500E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2693 1.1240 1.4146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2846.33998488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.78704023 PAW double counting = 4760.15584629 -4698.72019123 entropy T*S EENTRO = 0.02695897 eigenvalues EBANDS = -606.33342218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80806424 eV energy without entropy = -90.83502322 energy(sigma->0) = -90.81705057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4129628E+00 (-0.5553646E-01) number of electron 50.0000051 magnetization augmentation part 2.0574595 magnetization Broyden mixing: rms(total) = 0.17260E+00 rms(broyden)= 0.17257E+00 rms(prec ) = 0.24001E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4326 2.1404 1.0788 1.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2862.63758478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.07989860 PAW double counting = 5496.92330393 -5435.50440682 entropy T*S EENTRO = 0.02494431 eigenvalues EBANDS = -590.89694520 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39510140 eV energy without entropy = -90.42004570 energy(sigma->0) = -90.40341616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9148576E-01 (-0.1396003E-01) number of electron 50.0000051 magnetization augmentation part 2.0648802 magnetization Broyden mixing: rms(total) = 0.53535E-01 rms(broyden)= 0.53476E-01 rms(prec ) = 0.10487E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3445 2.2664 1.1314 1.1314 0.8488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2877.46737510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01351158 PAW double counting = 5806.21310757 -5744.84413908 entropy T*S EENTRO = 0.02682770 eigenvalues EBANDS = -576.86123687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30361564 eV energy without entropy = -90.33044334 energy(sigma->0) = -90.31255820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.1296218E-01 (-0.3693348E-02) number of electron 50.0000051 magnetization augmentation part 2.0571253 magnetization Broyden mixing: rms(total) = 0.34998E-01 rms(broyden)= 0.34987E-01 rms(prec ) = 0.71241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3483 2.2093 1.6283 1.0388 1.0388 0.8264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2883.89452989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31132009 PAW double counting = 5849.52824258 -5788.17758182 entropy T*S EENTRO = 0.02577190 eigenvalues EBANDS = -570.69956487 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29065345 eV energy without entropy = -90.31642535 energy(sigma->0) = -90.29924409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1851468E-02 (-0.1054509E-02) number of electron 50.0000051 magnetization augmentation part 2.0531645 magnetization Broyden mixing: rms(total) = 0.24926E-01 rms(broyden)= 0.24881E-01 rms(prec ) = 0.52387E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4070 2.3634 2.3634 1.0496 1.0496 0.8081 0.8081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2888.18489788 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42010124 PAW double counting = 5820.93028549 -5759.55908833 entropy T*S EENTRO = 0.02465119 eigenvalues EBANDS = -566.53924519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29250492 eV energy without entropy = -90.31715611 energy(sigma->0) = -90.30072198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.2128028E-02 (-0.3297489E-03) number of electron 50.0000051 magnetization augmentation part 2.0540552 magnetization Broyden mixing: rms(total) = 0.13044E-01 rms(broyden)= 0.12997E-01 rms(prec ) = 0.30278E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4154 2.5566 2.5566 1.1675 1.1675 0.9621 0.7488 0.7488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2891.31960667 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49678260 PAW double counting = 5798.84706527 -5737.45770879 entropy T*S EENTRO = 0.02580853 eigenvalues EBANDS = -563.50266244 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29463295 eV energy without entropy = -90.32044147 energy(sigma->0) = -90.30323579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3479995E-02 (-0.2573203E-03) number of electron 50.0000051 magnetization augmentation part 2.0558344 magnetization Broyden mixing: rms(total) = 0.96287E-02 rms(broyden)= 0.96253E-02 rms(prec ) = 0.19676E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5055 3.0092 2.5219 1.8235 1.1355 1.1355 0.9251 0.7467 0.7467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2892.86999761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51050755 PAW double counting = 5783.51438735 -5722.10864029 entropy T*S EENTRO = 0.02525000 eigenvalues EBANDS = -561.98530850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29811294 eV energy without entropy = -90.32336294 energy(sigma->0) = -90.30652961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.4435794E-02 (-0.1918139E-03) number of electron 50.0000051 magnetization augmentation part 2.0551352 magnetization Broyden mixing: rms(total) = 0.49851E-02 rms(broyden)= 0.49830E-02 rms(prec ) = 0.10119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6314 4.3872 2.5511 2.1347 1.1413 1.1413 0.9431 0.9431 0.7206 0.7206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2894.72763457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54482038 PAW double counting = 5780.07502178 -5718.66848084 entropy T*S EENTRO = 0.02525957 eigenvalues EBANDS = -560.16722362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30254874 eV energy without entropy = -90.32780831 energy(sigma->0) = -90.31096859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1933022E-02 (-0.3572353E-04) number of electron 50.0000051 magnetization augmentation part 2.0545899 magnetization Broyden mixing: rms(total) = 0.44442E-02 rms(broyden)= 0.44434E-02 rms(prec ) = 0.76796E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6438 4.6069 2.6074 2.2631 1.1449 1.1449 1.1332 1.1332 0.9213 0.7416 0.7416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2895.21326480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54471274 PAW double counting = 5778.26185506 -5716.85527556 entropy T*S EENTRO = 0.02523159 eigenvalues EBANDS = -559.68342934 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30448176 eV energy without entropy = -90.32971334 energy(sigma->0) = -90.31289229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 786 total energy-change (2. order) :-0.2548935E-02 (-0.7018309E-04) number of electron 50.0000051 magnetization augmentation part 2.0550478 magnetization Broyden mixing: rms(total) = 0.33606E-02 rms(broyden)= 0.33550E-02 rms(prec ) = 0.51602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6870 5.4635 2.6912 2.2237 1.5658 1.0823 1.0823 1.0248 1.0248 0.9217 0.7387 0.7387 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2895.37120616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53913715 PAW double counting = 5779.95862213 -5718.55230272 entropy T*S EENTRO = 0.02536573 eigenvalues EBANDS = -559.52233538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30703069 eV energy without entropy = -90.33239642 energy(sigma->0) = -90.31548594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.8057662E-03 (-0.1224115E-04) number of electron 50.0000051 magnetization augmentation part 2.0550038 magnetization Broyden mixing: rms(total) = 0.30826E-02 rms(broyden)= 0.30824E-02 rms(prec ) = 0.42926E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7438 5.9746 2.9377 2.3992 1.9926 1.1432 1.1432 0.9397 0.9397 0.7362 0.7362 0.9918 0.9918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2895.35842122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53432592 PAW double counting = 5779.46512428 -5718.05947527 entropy T*S EENTRO = 0.02533072 eigenvalues EBANDS = -559.53040945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30783646 eV energy without entropy = -90.33316718 energy(sigma->0) = -90.31628003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) :-0.6130151E-03 (-0.1505218E-04) number of electron 50.0000051 magnetization augmentation part 2.0549006 magnetization Broyden mixing: rms(total) = 0.16362E-02 rms(broyden)= 0.16350E-02 rms(prec ) = 0.24008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7491 6.4174 3.1503 2.4250 1.8894 1.0299 1.0299 1.1757 1.1757 1.1433 0.7379 0.7379 0.9132 0.9132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2895.40611043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53438325 PAW double counting = 5781.47745212 -5720.07201350 entropy T*S EENTRO = 0.02535010 eigenvalues EBANDS = -559.48319957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30844948 eV energy without entropy = -90.33379958 energy(sigma->0) = -90.31689951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2639798E-03 (-0.4260450E-05) number of electron 50.0000051 magnetization augmentation part 2.0548490 magnetization Broyden mixing: rms(total) = 0.68161E-03 rms(broyden)= 0.68005E-03 rms(prec ) = 0.10442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7995 6.9308 3.5937 2.5232 2.1711 0.9919 0.9919 1.3391 1.1555 1.1555 0.9333 0.9652 0.9652 0.7385 0.7385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2895.37045921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53269936 PAW double counting = 5781.19191673 -5719.78601863 entropy T*S EENTRO = 0.02531270 eigenvalues EBANDS = -559.51785296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30871346 eV energy without entropy = -90.33402615 energy(sigma->0) = -90.31715102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 471 total energy-change (2. order) :-0.1628543E-03 (-0.1775908E-05) number of electron 50.0000051 magnetization augmentation part 2.0548905 magnetization Broyden mixing: rms(total) = 0.51718E-03 rms(broyden)= 0.51642E-03 rms(prec ) = 0.72895E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8518 7.3969 4.0710 2.5686 2.3983 1.5658 1.0205 1.0205 1.1676 1.1676 0.7390 0.7390 0.9561 0.9561 1.0049 1.0049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2895.36551609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53238566 PAW double counting = 5780.81505949 -5719.40893632 entropy T*S EENTRO = 0.02529792 eigenvalues EBANDS = -559.52285552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30887631 eV energy without entropy = -90.33417423 energy(sigma->0) = -90.31730895 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.8787114E-04 (-0.9808856E-06) number of electron 50.0000051 magnetization augmentation part 2.0548437 magnetization Broyden mixing: rms(total) = 0.39525E-03 rms(broyden)= 0.39494E-03 rms(prec ) = 0.55490E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9141 7.6780 4.5915 2.7336 2.4650 1.9527 1.0145 1.0145 1.3798 1.1991 1.1991 0.7383 0.7383 1.0549 1.0549 0.9054 0.9054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2895.36387630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53253816 PAW double counting = 5780.55223945 -5719.14610175 entropy T*S EENTRO = 0.02528720 eigenvalues EBANDS = -559.52473950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30896418 eV energy without entropy = -90.33425138 energy(sigma->0) = -90.31739325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.3536962E-04 (-0.6808294E-06) number of electron 50.0000051 magnetization augmentation part 2.0548243 magnetization Broyden mixing: rms(total) = 0.15412E-03 rms(broyden)= 0.15357E-03 rms(prec ) = 0.20735E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9001 7.7079 4.7502 2.6742 2.6742 2.0507 1.6154 1.0202 1.0202 1.1998 1.1998 1.0714 1.0714 0.7384 0.7384 0.9239 0.9239 0.9225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2895.36757633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53285657 PAW double counting = 5780.53514524 -5719.12908787 entropy T*S EENTRO = 0.02529949 eigenvalues EBANDS = -559.52132521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30899955 eV energy without entropy = -90.33429904 energy(sigma->0) = -90.31743271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.6514864E-05 (-0.1977100E-06) number of electron 50.0000051 magnetization augmentation part 2.0548243 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 921.98053737 -Hartree energ DENC = -2895.36540668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53269945 PAW double counting = 5780.36526377 -5718.95917613 entropy T*S EENTRO = 0.02530188 eigenvalues EBANDS = -559.52337691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30900607 eV energy without entropy = -90.33430794 energy(sigma->0) = -90.31744002 -------------------------------------------------------------------------------------------------------- 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 -79.6552 2 -79.5871 3 -79.6114 4 -79.5272 5 -93.0646 6 -93.0330 7 -92.9395 8 -92.6134 9 -39.5911 10 -39.5527 11 -39.6115 12 -39.6081 13 -39.5104 14 -39.4351 15 -39.6120 16 -39.5328 17 -39.5951 18 -43.9893 E-fermi : -5.6866 XC(G=0): -2.6606 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1868 2.00000 2 -23.9334 2.00000 3 -23.5950 2.00000 4 -23.2912 2.00000 5 -14.1070 2.00000 6 -13.4066 2.00000 7 -12.5096 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-.136E+02 0.297E+02 0.132E+02 0.235E-03 -.127E-02 0.568E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65337 2.56032 4.88273 0.037308 0.003265 0.039566 5.48074 5.02107 4.19998 -0.003590 -0.025276 -0.055613 2.91789 3.49425 6.76186 -0.027106 -0.009726 0.061324 2.71234 5.85901 5.60604 0.002425 -0.105066 0.073736 3.25935 2.29563 5.70009 -0.092475 -0.062406 -0.047997 5.93735 3.47724 4.44727 -0.051990 -0.007868 0.022485 2.50203 5.05569 7.03848 -0.048009 0.058528 -0.052333 5.68047 6.63952 4.00123 0.141346 -0.035116 -0.095322 3.41413 1.04210 6.48967 0.007820 0.030868 -0.024075 2.16189 2.17198 4.69553 0.027129 0.010258 0.042573 6.47513 2.89664 3.19576 0.035566 -0.027023 -0.132442 6.95839 3.44773 5.52472 0.063550 -0.022615 0.118376 1.07475 5.15932 7.47623 0.085332 -0.060445 0.014111 3.43114 5.57513 8.07779 -0.024716 -0.005966 0.034427 4.39620 7.33029 4.24685 -0.055211 0.112021 0.031584 6.11102 6.91263 2.59903 0.044286 -0.000391 -0.031430 6.73769 7.12970 4.93643 -0.030332 0.033859 0.019043 2.19698 6.65691 5.43089 -0.111333 0.113098 -0.018012 ----------------------------------------------------------------------------------- total drift: 0.006840 -0.001846 0.010493 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3090060655 eV energy without entropy= -90.3343079419 energy(sigma->0) = -90.31744002 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.982 0.004 4.220 2 1.231 2.986 0.004 4.221 3 1.234 2.981 0.005 4.220 4 1.244 2.953 0.010 4.207 5 0.669 0.956 0.311 1.937 6 0.669 0.965 0.318 1.951 7 0.673 0.960 0.301 1.934 8 0.687 0.981 0.206 1.874 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.78 1.16 26.10 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): 161.480 User time (sec): 160.556 System time (sec): 0.924 Elapsed time (sec): 161.637 Maximum memory used (kb): 886756. Average memory used (kb): N/A Minor page faults: 144818 Major page faults: 0 Voluntary context switches: 3516