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 05:04:21 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 0.466 0.252 0.488- 6 1.64 5 1.64 2 0.542 0.499 0.415- 6 1.63 8 1.65 3 0.295 0.350 0.677- 5 1.64 7 1.65 4 0.289 0.590 0.567- 18 0.96 7 1.65 5 0.326 0.230 0.571- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.592 0.346 0.443- 11 1.49 12 1.49 2 1.63 1 1.64 7 0.255 0.508 0.705- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.560 0.662 0.399- 15 1.49 17 1.50 16 1.50 2 1.65 9 0.339 0.106 0.651- 5 1.49 10 0.215 0.219 0.472- 5 1.49 11 0.648 0.290 0.317- 6 1.49 12 0.692 0.345 0.554- 6 1.49 13 0.112 0.517 0.741- 7 1.48 14 0.341 0.555 0.817- 7 1.49 15 0.431 0.733 0.419- 8 1.49 16 0.609 0.691 0.260- 8 1.50 17 0.658 0.711 0.500- 8 1.50 18 0.238 0.667 0.536- 4 0.96 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) 0.466228810 0.252181690 0.488290050 0.542411540 0.498739240 0.414508050 0.295331040 0.350432350 0.676712970 0.288636440 0.590384250 0.566680780 0.326223790 0.229867510 0.570579090 0.592335050 0.345986530 0.442895000 0.255257660 0.507521880 0.705304600 0.560093110 0.661633820 0.398976350 0.339318020 0.105563440 0.651237340 0.214990630 0.219382160 0.471625740 0.648000480 0.290450490 0.316737770 0.692046310 0.344908230 0.553557340 0.111661260 0.517324430 0.741439610 0.340815060 0.555354790 0.816884950 0.431326090 0.733013490 0.418970850 0.608706090 0.691477620 0.260442860 0.658211440 0.711436560 0.500218190 0.238493220 0.666859380 0.535996560 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) 0.46622881 0.25218169 0.48829005 0.54241154 0.49873924 0.41450805 0.29533104 0.35043235 0.67671297 0.28863644 0.59038425 0.56668078 0.32622379 0.22986751 0.57057909 0.59233505 0.34598653 0.44289500 0.25525766 0.50752188 0.70530460 0.56009311 0.66163382 0.39897635 0.33931802 0.10556344 0.65123734 0.21499063 0.21938216 0.47162574 0.64800048 0.29045049 0.31673777 0.69204631 0.34490823 0.55355734 0.11166126 0.51732443 0.74143961 0.34081506 0.55535479 0.81688495 0.43132609 0.73301349 0.41897085 0.60870609 0.69147762 0.26044286 0.65821144 0.71143656 0.50021819 0.23849322 0.66685938 0.53599656 position of ions in cartesian coordinates (Angst): 4.66228810 2.52181690 4.88290050 5.42411540 4.98739240 4.14508050 2.95331040 3.50432350 6.76712970 2.88636440 5.90384250 5.66680780 3.26223790 2.29867510 5.70579090 5.92335050 3.45986530 4.42895000 2.55257660 5.07521880 7.05304600 5.60093110 6.61633820 3.98976350 3.39318020 1.05563440 6.51237340 2.14990630 2.19382160 4.71625740 6.48000480 2.90450490 3.16737770 6.92046310 3.44908230 5.53557340 1.11661260 5.17324430 7.41439610 3.40815060 5.55354790 8.16884950 4.31326090 7.33013490 4.18970850 6.08706090 6.91477620 2.60442860 6.58211440 7.11436560 5.00218190 2.38493220 6.66859380 5.35996560 -------------------------------------------------------------------------------------------------------- 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 4070 (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 : 640 total energy-change (2. order) : 0.3635697E+03 (-0.1435796E+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 = 942.16740220 -Hartree energ DENC = -2735.21415282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92846510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00329157 eigenvalues EBANDS = -276.04014033 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.56968372 eV energy without entropy = 363.56639215 energy(sigma->0) = 363.56858653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3626484E+03 (-0.3498119E+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 = 942.16740220 -Hartree energ DENC = -2735.21415282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92846510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00339138 eigenvalues EBANDS = -638.68859902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.92132483 eV energy without entropy = 0.91793345 energy(sigma->0) = 0.92019437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9704345E+02 (-0.9674753E+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 = 942.16740220 -Hartree energ DENC = -2735.21415282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92846510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02229895 eigenvalues EBANDS = -735.75096093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.12212951 eV energy without entropy = -96.14442846 energy(sigma->0) = -96.12956249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4153681E+01 (-0.4143966E+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 = 942.16740220 -Hartree energ DENC = -2735.21415282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92846510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02823577 eigenvalues EBANDS = -739.91057912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27581087 eV energy without entropy = -100.30404665 energy(sigma->0) = -100.28522280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.7805377E-01 (-0.7802342E-01) number of electron 50.0000005 magnetization augmentation part 2.6875791 magnetization Broyden mixing: rms(total) = 0.22362E+01 rms(broyden)= 0.22351E+01 rms(prec ) = 0.27498E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2735.21415282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92846510 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02790014 eigenvalues EBANDS = -739.98829725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.35386464 eV energy without entropy = -100.38176478 energy(sigma->0) = -100.36316469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 687 total energy-change (2. order) : 0.8716382E+01 (-0.3108009E+01) number of electron 50.0000006 magnetization augmentation part 2.1242079 magnetization Broyden mixing: rms(total) = 0.11654E+01 rms(broyden)= 0.11651E+01 rms(prec ) = 0.13029E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1741 1.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2839.55950621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67910209 PAW double counting = 3118.20834813 -3056.64961761 entropy T*S EENTRO = 0.02648564 eigenvalues EBANDS = -632.14484841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.63748297 eV energy without entropy = -91.66396861 energy(sigma->0) = -91.64631152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8653438E+00 (-0.1786387E+00) number of electron 50.0000007 magnetization augmentation part 2.0395141 magnetization Broyden mixing: rms(total) = 0.48267E+00 rms(broyden)= 0.48261E+00 rms(prec ) = 0.59284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 1.1324 1.4160 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2866.79402237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.80017671 PAW double counting = 4750.03785420 -4688.60621134 entropy T*S EENTRO = 0.02635108 eigenvalues EBANDS = -606.03884081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77213914 eV energy without entropy = -90.79849022 energy(sigma->0) = -90.78092283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4096141E+00 (-0.5652606E-01) number of electron 50.0000006 magnetization augmentation part 2.0600187 magnetization Broyden mixing: rms(total) = 0.16382E+00 rms(broyden)= 0.16380E+00 rms(prec ) = 0.23045E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4624 2.1817 1.1028 1.1028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2883.08806793 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.09293444 PAW double counting = 5492.19370023 -5430.77787245 entropy T*S EENTRO = 0.02565170 eigenvalues EBANDS = -590.61142446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36252507 eV energy without entropy = -90.38817678 energy(sigma->0) = -90.37107564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9481266E-01 (-0.1278875E-01) number of electron 50.0000005 magnetization augmentation part 2.0639657 magnetization Broyden mixing: rms(total) = 0.45572E-01 rms(broyden)= 0.45536E-01 rms(prec ) = 0.94294E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4161 2.2982 1.1572 1.1572 1.0517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2899.16320208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08759237 PAW double counting = 5786.14402265 -5724.77992803 entropy T*S EENTRO = 0.02684396 eigenvalues EBANDS = -575.38559468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26771241 eV energy without entropy = -90.29455638 energy(sigma->0) = -90.27666040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8778109E-02 (-0.3267848E-02) number of electron 50.0000006 magnetization augmentation part 2.0563574 magnetization Broyden mixing: rms(total) = 0.31814E-01 rms(broyden)= 0.31804E-01 rms(prec ) = 0.64782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4190 2.2013 1.8740 1.0834 1.0834 0.8528 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2905.68993218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36431993 PAW double counting = 5816.31499805 -5754.96254460 entropy T*S EENTRO = 0.02595376 eigenvalues EBANDS = -569.11428266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25893430 eV energy without entropy = -90.28488806 energy(sigma->0) = -90.26758556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2309365E-02 (-0.7675554E-03) number of electron 50.0000005 magnetization augmentation part 2.0559631 magnetization Broyden mixing: rms(total) = 0.16685E-01 rms(broyden)= 0.16672E-01 rms(prec ) = 0.41209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4712 2.4650 2.4059 1.0474 1.0474 0.9307 0.9307 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2909.43610681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44132821 PAW double counting = 5788.92098195 -5727.54496137 entropy T*S EENTRO = 0.02557021 eigenvalues EBANDS = -565.47060925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26124367 eV energy without entropy = -90.28681388 energy(sigma->0) = -90.26976707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3028895E-02 (-0.2305398E-03) number of electron 50.0000006 magnetization augmentation part 2.0563729 magnetization Broyden mixing: rms(total) = 0.10795E-01 rms(broyden)= 0.10777E-01 rms(prec ) = 0.25598E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4881 2.6541 2.6541 1.1876 1.1876 1.0016 0.8659 0.8659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2912.42694276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51417573 PAW double counting = 5774.24373703 -5712.85367218 entropy T*S EENTRO = 0.02633241 eigenvalues EBANDS = -562.57045620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26427256 eV energy without entropy = -90.29060498 energy(sigma->0) = -90.27305004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.4125445E-02 (-0.2046621E-03) number of electron 50.0000005 magnetization augmentation part 2.0585059 magnetization Broyden mixing: rms(total) = 0.97432E-02 rms(broyden)= 0.97404E-02 rms(prec ) = 0.17669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6221 3.4478 2.2933 2.2933 1.1467 1.1467 0.9572 0.8460 0.8460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2913.68888440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50473513 PAW double counting = 5755.08450047 -5693.67944199 entropy T*S EENTRO = 0.02594063 eigenvalues EBANDS = -561.31780125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26839801 eV energy without entropy = -90.29433864 energy(sigma->0) = -90.27704489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4248889E-02 (-0.1862456E-03) number of electron 50.0000005 magnetization augmentation part 2.0563226 magnetization Broyden mixing: rms(total) = 0.46079E-02 rms(broyden)= 0.46049E-02 rms(prec ) = 0.86522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6711 4.4943 2.5811 2.2041 1.1272 1.1272 0.9305 0.9305 0.8224 0.8224 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2915.59202032 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55888653 PAW double counting = 5769.72970007 -5708.32925127 entropy T*S EENTRO = 0.02602239 eigenvalues EBANDS = -559.46853768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27264690 eV energy without entropy = -90.29866929 energy(sigma->0) = -90.28132103 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1496254E-02 (-0.2599725E-04) number of electron 50.0000006 magnetization augmentation part 2.0563515 magnetization Broyden mixing: rms(total) = 0.36159E-02 rms(broyden)= 0.36154E-02 rms(prec ) = 0.63645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6967 4.8079 2.5028 2.5028 1.1047 1.1047 1.1725 1.1725 0.9419 0.8288 0.8288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2915.64671135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54285652 PAW double counting = 5762.76947051 -5701.36679537 entropy T*S EENTRO = 0.02602758 eigenvalues EBANDS = -559.40154445 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27414315 eV energy without entropy = -90.30017074 energy(sigma->0) = -90.28281901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.2369484E-02 (-0.5457135E-04) number of electron 50.0000006 magnetization augmentation part 2.0571166 magnetization Broyden mixing: rms(total) = 0.27849E-02 rms(broyden)= 0.27827E-02 rms(prec ) = 0.43217E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7616 5.8003 2.7657 2.2633 1.7985 1.0879 1.0879 0.9356 0.9883 0.9883 0.8309 0.8309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2915.78651771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53890939 PAW double counting = 5762.20887967 -5700.80589801 entropy T*S EENTRO = 0.02605092 eigenvalues EBANDS = -559.26049029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27651264 eV energy without entropy = -90.30256356 energy(sigma->0) = -90.28519628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.6981217E-03 (-0.8788302E-05) number of electron 50.0000006 magnetization augmentation part 2.0571114 magnetization Broyden mixing: rms(total) = 0.24151E-02 rms(broyden)= 0.24149E-02 rms(prec ) = 0.34014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7969 6.2262 3.0151 2.2515 2.2515 1.1448 1.1448 0.9674 0.9262 0.8312 0.8312 0.9862 0.9862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2915.72655570 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53157499 PAW double counting = 5760.09558844 -5698.69271177 entropy T*S EENTRO = 0.02601762 eigenvalues EBANDS = -559.31367773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27721076 eV energy without entropy = -90.30322838 energy(sigma->0) = -90.28588330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 719 total energy-change (2. order) :-0.5275767E-03 (-0.1202427E-04) number of electron 50.0000006 magnetization augmentation part 2.0570558 magnetization Broyden mixing: rms(total) = 0.83822E-03 rms(broyden)= 0.83652E-03 rms(prec ) = 0.13260E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8822 6.8940 3.5741 2.5929 1.8086 1.7279 1.0400 1.0400 1.1354 1.1354 0.9340 0.9225 0.8316 0.8316 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2915.74789628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53042825 PAW double counting = 5761.32517727 -5699.92219654 entropy T*S EENTRO = 0.02603354 eigenvalues EBANDS = -559.29183796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27773834 eV energy without entropy = -90.30377188 energy(sigma->0) = -90.28641618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.2886834E-03 (-0.3830828E-05) number of electron 50.0000006 magnetization augmentation part 2.0567947 magnetization Broyden mixing: rms(total) = 0.68449E-03 rms(broyden)= 0.68393E-03 rms(prec ) = 0.92604E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9096 7.2230 3.9799 2.5496 2.4195 1.7600 1.0066 1.0066 1.1326 1.1326 0.8317 0.8317 1.0417 0.9093 0.9093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2915.77155781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53295044 PAW double counting = 5763.41688197 -5702.01440887 entropy T*S EENTRO = 0.02602614 eigenvalues EBANDS = -559.27047229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27802702 eV energy without entropy = -90.30405316 energy(sigma->0) = -90.28670240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1133347E-03 (-0.9396784E-06) number of electron 50.0000006 magnetization augmentation part 2.0567837 magnetization Broyden mixing: rms(total) = 0.50050E-03 rms(broyden)= 0.50044E-03 rms(prec ) = 0.65979E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9551 7.5177 4.4056 2.5766 2.5766 1.6674 1.6674 1.0506 1.0506 1.1385 1.1385 0.8327 0.8327 1.0141 0.9290 0.9290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2915.73890812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53101077 PAW double counting = 5762.43652745 -5701.03364172 entropy T*S EENTRO = 0.02602061 eigenvalues EBANDS = -559.30170274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27814035 eV energy without entropy = -90.30416096 energy(sigma->0) = -90.28681389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.4979840E-04 (-0.9894282E-06) number of electron 50.0000006 magnetization augmentation part 2.0568493 magnetization Broyden mixing: rms(total) = 0.14580E-03 rms(broyden)= 0.14539E-03 rms(prec ) = 0.21281E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9726 7.6214 4.7951 2.6846 2.6846 2.1187 1.5638 1.0384 1.0384 1.1309 1.1309 0.8321 0.8321 1.1949 1.0656 0.9152 0.9152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2915.72769891 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53044764 PAW double counting = 5761.71598835 -5700.31288825 entropy T*S EENTRO = 0.02602180 eigenvalues EBANDS = -559.31261418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27819015 eV energy without entropy = -90.30421195 energy(sigma->0) = -90.28686408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.1301813E-04 (-0.3643528E-06) number of electron 50.0000006 magnetization augmentation part 2.0568457 magnetization Broyden mixing: rms(total) = 0.25310E-03 rms(broyden)= 0.25298E-03 rms(prec ) = 0.31550E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9246 7.6987 4.8521 2.8112 2.5814 2.0672 1.3890 1.3890 1.0557 1.0557 1.1311 1.1311 0.8320 0.8320 1.0985 0.9481 0.9481 0.8974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2915.73568117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53099273 PAW double counting = 5761.72513527 -5700.32215789 entropy T*S EENTRO = 0.02602171 eigenvalues EBANDS = -559.30506721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27820317 eV energy without entropy = -90.30422488 energy(sigma->0) = -90.28687707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1399666E-05 (-0.5656861E-07) number of electron 50.0000006 magnetization augmentation part 2.0568457 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 942.16740220 -Hartree energ DENC = -2915.73765860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53109693 PAW double counting = 5761.85687314 -5700.45391350 entropy T*S EENTRO = 0.02602261 eigenvalues EBANDS = -559.30317855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27820457 eV energy without entropy = -90.30422718 energy(sigma->0) = -90.28687877 -------------------------------------------------------------------------------------------------------- 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 -79.6632 2 -79.5785 3 -79.5552 4 -79.5619 5 -93.0517 6 -93.0598 7 -92.9168 8 -92.6332 9 -39.5818 10 -39.5860 11 -39.6263 12 -39.6218 13 -39.5179 14 -39.4084 15 -39.5910 16 -39.5117 17 -39.5740 18 -44.0409 E-fermi : -5.6898 XC(G=0): -2.6543 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1797 2.00000 2 -23.9362 2.00000 3 -23.5694 2.00000 4 -23.2672 2.00000 5 -14.0969 2.00000 6 -13.4177 2.00000 7 -12.5875 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-.152E+02 0.291E+02 0.791E+01 0.442E-03 -.160E-02 0.107E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66229 2.52182 4.88290 -0.062525 -0.053520 -0.014603 5.42412 4.98739 4.14508 0.013857 0.070612 -0.034666 2.95331 3.50432 6.76713 -0.013560 0.175266 0.083158 2.88636 5.90384 5.66681 0.052990 -0.109241 0.032713 3.26224 2.29868 5.70579 -0.060348 -0.041728 0.037909 5.92335 3.45987 4.42895 -0.038253 0.085396 -0.006293 2.55258 5.07522 7.05305 0.044115 -0.132890 -0.017953 5.60093 6.61634 3.98976 0.097391 0.033486 -0.080886 3.39318 1.05563 6.51237 0.015047 -0.029933 -0.050492 2.14991 2.19382 4.71626 0.037744 0.005285 0.002695 6.48000 2.90450 3.16738 0.016240 -0.062428 0.007291 6.92046 3.44908 5.53557 0.066722 0.032451 -0.007245 1.11661 5.17324 7.41440 -0.132709 0.001813 -0.005958 3.40815 5.55355 8.16885 0.039831 -0.015254 0.015703 4.31326 7.33013 4.18971 0.018671 -0.008885 -0.081129 6.08706 6.91478 2.60443 0.049183 -0.016609 0.086237 6.58211 7.11437 5.00218 0.017780 -0.007141 -0.044113 2.38493 6.66859 5.35997 -0.162177 0.073321 0.077631 ----------------------------------------------------------------------------------- total drift: 0.008529 -0.010317 0.016112 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2782045700 eV energy without entropy= -90.3042271825 energy(sigma->0) = -90.28687877 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.981 0.005 4.220 2 1.231 2.983 0.004 4.218 3 1.234 2.980 0.005 4.218 4 1.241 2.962 0.010 4.213 5 0.670 0.957 0.312 1.938 6 0.669 0.961 0.315 1.945 7 0.673 0.962 0.302 1.937 8 0.685 0.975 0.204 1.864 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.154 15 0.152 0.001 0.000 0.153 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.77 1.16 26.09 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): 162.878 User time (sec): 162.046 System time (sec): 0.832 Elapsed time (sec): 163.302 Maximum memory used (kb): 889520. Average memory used (kb): N/A Minor page faults: 171685 Major page faults: 0 Voluntary context switches: 4282