vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:31:26 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.232 0.480- 5 1.63 6 1.64 2 0.531 0.475 0.386- 6 1.64 8 1.66 3 0.333 0.375 0.661- 7 1.63 5 1.64 4 0.314 0.619 0.584- 18 1.00 7 1.62 5 0.331 0.239 0.568- 9 1.48 10 1.48 1 1.63 3 1.64 6 0.591 0.331 0.435- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.274 0.520 0.706- 14 1.49 13 1.49 4 1.62 3 1.63 8 0.527 0.641 0.390- 15 1.48 16 1.51 17 1.51 2 1.66 9 0.328 0.122 0.658- 5 1.48 10 0.214 0.240 0.477- 5 1.48 11 0.660 0.261 0.324- 6 1.48 12 0.686 0.347 0.549- 6 1.49 13 0.125 0.515 0.720- 7 1.49 14 0.340 0.559 0.834- 7 1.49 15 0.389 0.695 0.379- 8 1.48 16 0.601 0.694 0.270- 8 1.51 17 0.585 0.689 0.521- 8 1.51 18 0.313 0.719 0.591- 4 1.00 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) 0.468328460 0.231667000 0.479999160 0.531092630 0.474940850 0.386311680 0.332964290 0.374914680 0.660940720 0.314128280 0.619453360 0.584288930 0.330947160 0.239483890 0.568098980 0.591207760 0.330744590 0.434940210 0.273715140 0.519972480 0.706079710 0.526542960 0.640810190 0.389661950 0.328205790 0.121576880 0.657586420 0.214107010 0.240433250 0.476638690 0.660121880 0.261410180 0.323944260 0.685796890 0.346654870 0.548914520 0.125186120 0.514802860 0.719516800 0.339554300 0.559225340 0.834066500 0.389257040 0.694662350 0.378823910 0.600717480 0.693776200 0.269677030 0.585090480 0.688781880 0.520593100 0.313122440 0.719207120 0.590975410 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) 0.46832846 0.23166700 0.47999916 0.53109263 0.47494085 0.38631168 0.33296429 0.37491468 0.66094072 0.31412828 0.61945336 0.58428893 0.33094716 0.23948389 0.56809898 0.59120776 0.33074459 0.43494021 0.27371514 0.51997248 0.70607971 0.52654296 0.64081019 0.38966195 0.32820579 0.12157688 0.65758642 0.21410701 0.24043325 0.47663869 0.66012188 0.26141018 0.32394426 0.68579689 0.34665487 0.54891452 0.12518612 0.51480286 0.71951680 0.33955430 0.55922534 0.83406650 0.38925704 0.69466235 0.37882391 0.60071748 0.69377620 0.26967703 0.58509048 0.68878188 0.52059310 0.31312244 0.71920712 0.59097541 position of ions in cartesian coordinates (Angst): 4.68328460 2.31667000 4.79999160 5.31092630 4.74940850 3.86311680 3.32964290 3.74914680 6.60940720 3.14128280 6.19453360 5.84288930 3.30947160 2.39483890 5.68098980 5.91207760 3.30744590 4.34940210 2.73715140 5.19972480 7.06079710 5.26542960 6.40810190 3.89661950 3.28205790 1.21576880 6.57586420 2.14107010 2.40433250 4.76638690 6.60121880 2.61410180 3.23944260 6.85796890 3.46654870 5.48914520 1.25186120 5.14802860 7.19516800 3.39554300 5.59225340 8.34066500 3.89257040 6.94662350 3.78823910 6.00717480 6.93776200 2.69677030 5.85090480 6.88781880 5.20593100 3.13122440 7.19207120 5.90975410 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3685041E+03 (-0.1432080E+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 = 999.21943081 -Hartree energ DENC = -2792.33937888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08367745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00562321 eigenvalues EBANDS = -271.17885363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.50407053 eV energy without entropy = 368.50969374 energy(sigma->0) = 368.50594493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3643890E+03 (-0.3511431E+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 = 999.21943081 -Hartree energ DENC = -2792.33937888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08367745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145269 eigenvalues EBANDS = -635.57495785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.11504221 eV energy without entropy = 4.11358953 energy(sigma->0) = 4.11455798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9938749E+02 (-0.9905231E+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 = 999.21943081 -Hartree energ DENC = -2792.33937888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08367745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02492116 eigenvalues EBANDS = -734.98591338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.27244485 eV energy without entropy = -95.29736601 energy(sigma->0) = -95.28075191 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4715245E+01 (-0.4705050E+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 = 999.21943081 -Hartree energ DENC = -2792.33937888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08367745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03657610 eigenvalues EBANDS = -739.71281298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.98768950 eV energy without entropy = -100.02426561 energy(sigma->0) = -99.99988154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9132076E-01 (-0.9128203E-01) number of electron 49.9999997 magnetization augmentation part 2.6702512 magnetization Broyden mixing: rms(total) = 0.22337E+01 rms(broyden)= 0.22326E+01 rms(prec ) = 0.27424E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2792.33937888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08367745 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03599128 eigenvalues EBANDS = -739.80354892 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.07901027 eV energy without entropy = -100.11500155 energy(sigma->0) = -100.09100736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8583791E+01 (-0.3038777E+01) number of electron 49.9999998 magnetization augmentation part 2.1139340 magnetization Broyden mixing: rms(total) = 0.11700E+01 rms(broyden)= 0.11696E+01 rms(prec ) = 0.13068E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1823 1.1823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2895.48720630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.75282708 PAW double counting = 3124.52978127 -3062.95100512 entropy T*S EENTRO = 0.02812138 eigenvalues EBANDS = -633.22231913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.49521882 eV energy without entropy = -91.52334019 energy(sigma->0) = -91.50459261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8629394E+00 (-0.1807837E+00) number of electron 49.9999999 magnetization augmentation part 2.0262833 magnetization Broyden mixing: rms(total) = 0.48231E+00 rms(broyden)= 0.48224E+00 rms(prec ) = 0.59164E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2743 1.1323 1.4162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2922.73077814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.87198986 PAW double counting = 4784.07804218 -4722.62745435 entropy T*S EENTRO = 0.02741848 eigenvalues EBANDS = -607.10607943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63227940 eV energy without entropy = -90.65969787 energy(sigma->0) = -90.64141889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4027954E+00 (-0.5713478E-01) number of electron 49.9999998 magnetization augmentation part 2.0480605 magnetization Broyden mixing: rms(total) = 0.16481E+00 rms(broyden)= 0.16479E+00 rms(prec ) = 0.22983E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.2006 1.1031 1.1031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2938.45161564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.12667445 PAW double counting = 5521.74335224 -5460.30001489 entropy T*S EENTRO = 0.02723659 eigenvalues EBANDS = -592.22969877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22948402 eV energy without entropy = -90.25672061 energy(sigma->0) = -90.23856288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9278440E-01 (-0.1381925E-01) number of electron 49.9999998 magnetization augmentation part 2.0522625 magnetization Broyden mixing: rms(total) = 0.43825E-01 rms(broyden)= 0.43801E-01 rms(prec ) = 0.91022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4883 2.3454 1.1204 1.1204 1.3669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2954.63055239 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13542256 PAW double counting = 5829.98326315 -5768.59113598 entropy T*S EENTRO = 0.02774808 eigenvalues EBANDS = -576.91602704 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13669961 eV energy without entropy = -90.16444770 energy(sigma->0) = -90.14594897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7800017E-02 (-0.4616897E-02) number of electron 49.9999998 magnetization augmentation part 2.0411853 magnetization Broyden mixing: rms(total) = 0.33459E-01 rms(broyden)= 0.33441E-01 rms(prec ) = 0.59249E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5270 2.2462 2.2462 0.9004 1.1211 1.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2963.38615825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49185086 PAW double counting = 5863.99130368 -5802.61354173 entropy T*S EENTRO = 0.02823510 eigenvalues EBANDS = -568.49517126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.12889960 eV energy without entropy = -90.15713470 energy(sigma->0) = -90.13831130 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3406368E-02 (-0.7260757E-03) number of electron 49.9999998 magnetization augmentation part 2.0442076 magnetization Broyden mixing: rms(total) = 0.11840E-01 rms(broyden)= 0.11837E-01 rms(prec ) = 0.33617E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5461 2.6656 2.2482 1.0265 1.0265 1.1550 1.1550 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2965.05055782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45938037 PAW double counting = 5811.55443413 -5750.14087051 entropy T*S EENTRO = 0.02903962 eigenvalues EBANDS = -566.83831375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13230596 eV energy without entropy = -90.16134559 energy(sigma->0) = -90.14198584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2677567E-02 (-0.4937029E-03) number of electron 49.9999998 magnetization augmentation part 2.0467433 magnetization Broyden mixing: rms(total) = 0.12001E-01 rms(broyden)= 0.11997E-01 rms(prec ) = 0.23824E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5758 2.8496 2.6662 1.1952 1.1952 0.9743 1.0750 1.0750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2967.78290385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53315760 PAW double counting = 5808.15864584 -5746.73263448 entropy T*S EENTRO = 0.02935934 eigenvalues EBANDS = -564.19518999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13498353 eV energy without entropy = -90.16434287 energy(sigma->0) = -90.14476998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 821 total energy-change (2. order) :-0.4149697E-02 (-0.1609693E-03) number of electron 49.9999998 magnetization augmentation part 2.0453947 magnetization Broyden mixing: rms(total) = 0.81119E-02 rms(broyden)= 0.81073E-02 rms(prec ) = 0.14707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6930 3.7573 2.3359 2.3359 0.9248 1.0853 1.0853 1.0097 1.0097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2969.22453518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53522542 PAW double counting = 5793.47251089 -5732.04135029 entropy T*S EENTRO = 0.02950807 eigenvalues EBANDS = -562.76507414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.13913323 eV energy without entropy = -90.16864130 energy(sigma->0) = -90.14896925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2957797E-02 (-0.8741857E-04) number of electron 49.9999998 magnetization augmentation part 2.0446610 magnetization Broyden mixing: rms(total) = 0.52314E-02 rms(broyden)= 0.52300E-02 rms(prec ) = 0.88401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7659 4.6781 2.5962 2.3181 1.1778 1.1778 1.0802 0.9196 0.9727 0.9727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2970.50143153 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57216965 PAW double counting = 5806.20772557 -5744.77705427 entropy T*S EENTRO = 0.02981748 eigenvalues EBANDS = -561.52789993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14209103 eV energy without entropy = -90.17190850 energy(sigma->0) = -90.15203018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2813883E-02 (-0.5669118E-04) number of electron 49.9999998 magnetization augmentation part 2.0444971 magnetization Broyden mixing: rms(total) = 0.30839E-02 rms(broyden)= 0.30816E-02 rms(prec ) = 0.51010E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8208 5.3851 2.6529 2.1932 1.7556 1.1563 1.1563 0.9547 0.9547 0.9998 0.9998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2970.85669630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57148054 PAW double counting = 5803.42021978 -5741.99116630 entropy T*S EENTRO = 0.03001891 eigenvalues EBANDS = -561.17334354 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14490491 eV energy without entropy = -90.17492382 energy(sigma->0) = -90.15491121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1509487E-02 (-0.2747892E-04) number of electron 49.9999998 magnetization augmentation part 2.0455786 magnetization Broyden mixing: rms(total) = 0.23542E-02 rms(broyden)= 0.23527E-02 rms(prec ) = 0.35114E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8537 5.8737 2.8823 2.5038 1.7135 1.1587 1.1587 1.1528 0.9237 1.0219 1.0008 1.0008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2970.74941853 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55720995 PAW double counting = 5801.42123207 -5739.98961123 entropy T*S EENTRO = 0.03012262 eigenvalues EBANDS = -561.27053127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14641440 eV energy without entropy = -90.17653701 energy(sigma->0) = -90.15645527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.5828508E-03 (-0.6137230E-05) number of electron 49.9999998 magnetization augmentation part 2.0452700 magnetization Broyden mixing: rms(total) = 0.13604E-02 rms(broyden)= 0.13602E-02 rms(prec ) = 0.19773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9747 6.7157 3.2554 2.4732 2.4732 1.6472 1.0055 1.0055 1.1297 1.1297 0.9821 0.9821 0.8965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2970.87131357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56146401 PAW double counting = 5804.13181505 -5742.70166713 entropy T*S EENTRO = 0.03022194 eigenvalues EBANDS = -561.15209955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14699725 eV energy without entropy = -90.17721919 energy(sigma->0) = -90.15707123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.4516590E-03 (-0.9380551E-05) number of electron 49.9999998 magnetization augmentation part 2.0450337 magnetization Broyden mixing: rms(total) = 0.10372E-02 rms(broyden)= 0.10360E-02 rms(prec ) = 0.13756E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9026 6.9300 3.6593 2.5196 2.2433 1.4114 1.0159 1.0159 1.1144 1.1144 0.9206 0.9206 0.9345 0.9345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2970.82492026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55827589 PAW double counting = 5804.80505809 -5743.37480450 entropy T*S EENTRO = 0.03028841 eigenvalues EBANDS = -561.19592854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14744891 eV energy without entropy = -90.17773732 energy(sigma->0) = -90.15754504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2763883E-04 (-0.6671557E-06) number of electron 49.9999998 magnetization augmentation part 2.0451174 magnetization Broyden mixing: rms(total) = 0.62772E-03 rms(broyden)= 0.62761E-03 rms(prec ) = 0.88554E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9435 7.3497 3.8775 2.4698 2.3543 1.3770 1.3770 1.4511 1.0127 1.0127 1.1079 1.1079 0.9278 0.9278 0.8566 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2970.81330224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55766980 PAW double counting = 5804.43321069 -5743.00281632 entropy T*S EENTRO = 0.03028519 eigenvalues EBANDS = -561.20710567 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14747654 eV energy without entropy = -90.17776173 energy(sigma->0) = -90.15757161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 564 total energy-change (2. order) :-0.9234207E-04 (-0.2913707E-05) number of electron 49.9999998 magnetization augmentation part 2.0452429 magnetization Broyden mixing: rms(total) = 0.71128E-03 rms(broyden)= 0.71055E-03 rms(prec ) = 0.93793E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8985 7.5398 4.0539 2.5151 2.5151 1.5136 1.3730 1.1732 1.1732 1.0122 1.0122 0.9441 0.9441 0.9340 0.9340 0.8404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2970.79880447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55719957 PAW double counting = 5803.93810529 -5742.50759059 entropy T*S EENTRO = 0.03029858 eigenvalues EBANDS = -561.22135927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14756889 eV energy without entropy = -90.17786747 energy(sigma->0) = -90.15766841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2528290E-04 (-0.4296664E-06) number of electron 49.9999998 magnetization augmentation part 2.0451674 magnetization Broyden mixing: rms(total) = 0.31003E-03 rms(broyden)= 0.30995E-03 rms(prec ) = 0.43568E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9192 7.7926 4.3916 2.5755 2.5226 1.9178 1.1010 1.1010 1.5114 0.9961 0.9961 1.1287 1.1287 0.9466 0.9466 0.8911 0.7592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2970.80675505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55781552 PAW double counting = 5804.26033478 -5742.83005915 entropy T*S EENTRO = 0.03032444 eigenvalues EBANDS = -561.21383671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14759417 eV energy without entropy = -90.17791861 energy(sigma->0) = -90.15770231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) :-0.1963781E-04 (-0.1006481E-05) number of electron 49.9999998 magnetization augmentation part 2.0450521 magnetization Broyden mixing: rms(total) = 0.38641E-03 rms(broyden)= 0.38592E-03 rms(prec ) = 0.49705E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9066 7.9285 4.6629 2.8483 2.4317 1.8109 1.8109 0.9983 0.9983 0.9998 0.9998 1.1445 1.1445 0.9574 0.9574 0.9285 0.9285 0.8625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2970.81468489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55839441 PAW double counting = 5804.46421648 -5743.03406910 entropy T*S EENTRO = 0.03034967 eigenvalues EBANDS = -561.20640238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14761381 eV energy without entropy = -90.17796348 energy(sigma->0) = -90.15773036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.1024635E-04 (-0.1877967E-06) number of electron 49.9999998 magnetization augmentation part 2.0450791 magnetization Broyden mixing: rms(total) = 0.23511E-03 rms(broyden)= 0.23508E-03 rms(prec ) = 0.31377E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9118 7.9112 4.9262 2.8523 2.6722 2.1243 0.9989 0.9989 1.4971 1.4971 1.0041 1.0041 1.1364 1.1364 0.9960 0.9960 0.9566 0.9566 0.7481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2970.80771880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55799520 PAW double counting = 5804.19508576 -5742.76478486 entropy T*S EENTRO = 0.03036087 eigenvalues EBANDS = -561.21314422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14762405 eV energy without entropy = -90.17798492 energy(sigma->0) = -90.15774434 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 430 total energy-change (2. order) :-0.3329834E-05 (-0.2287970E-06) number of electron 49.9999998 magnetization augmentation part 2.0450791 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 999.21943081 -Hartree energ DENC = -2970.80300933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55774503 PAW double counting = 5804.01166100 -5742.58127274 entropy T*S EENTRO = 0.03037096 eigenvalues EBANDS = -561.21770431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.14762738 eV energy without entropy = -90.17799835 energy(sigma->0) = -90.15775104 -------------------------------------------------------------------------------------------------------- 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 -79.6546 2 -79.5548 3 -79.6986 4 -79.7533 5 -93.1239 6 -93.0176 7 -92.9457 8 -92.5664 9 -39.7559 10 -39.7477 11 -39.5879 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------------------------------------------------------------------------------------- Total -1.7548125 -3.9017018 -1.3705346 0.8296166 -1.1048299 -1.5914204 in kB -2.8115209 -6.2512181 -2.1958394 1.3291930 -1.7701334 -2.5497377 external PRESSURE = -3.7528595 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.239 2.975 0.006 4.219 2 1.231 2.974 0.004 4.210 3 1.233 2.985 0.005 4.223 4 1.245 2.952 0.009 4.206 5 0.673 0.965 0.312 1.950 6 0.671 0.963 0.311 1.945 7 0.675 0.978 0.319 1.972 8 0.685 0.962 0.199 1.846 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.153 0.001 0.000 0.154 16 0.150 0.001 0.000 0.150 17 0.148 0.001 0.000 0.149 18 0.144 0.005 0.000 0.149 -------------------------------------------------- tot 9.16 15.76 1.17 26.09 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 163.101 User time (sec): 162.134 System time (sec): 0.968 Elapsed time (sec): 163.414 Maximum memory used (kb): 890876. Average memory used (kb): N/A Minor page faults: 182405 Major page faults: 0 Voluntary context switches: 5809