vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:51:44 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 0.470 0.223 0.491- 5 1.65 6 1.65 2 0.548 0.472 0.408- 6 1.62 8 1.63 3 0.325 0.353 0.680- 7 1.65 5 1.65 4 0.362 0.584 0.544- 7 1.65 8 1.70 5 0.331 0.223 0.578- 9 1.49 10 1.49 1 1.65 3 1.65 6 0.595 0.321 0.445- 11 1.48 12 1.49 2 1.62 1 1.65 7 0.295 0.515 0.677- 14 1.49 13 1.49 3 1.65 4 1.65 8 0.497 0.622 0.447- 17 1.49 16 1.52 2 1.63 4 1.70 9 0.327 0.100 0.662- 5 1.49 10 0.215 0.231 0.484- 5 1.49 11 0.654 0.268 0.320- 6 1.48 12 0.691 0.328 0.559- 6 1.49 13 0.148 0.540 0.670- 7 1.49 14 0.355 0.572 0.801- 7 1.49 15 0.367 0.796 0.437- 16 0.505 0.679 0.306- 8 1.52 17 0.595 0.695 0.532- 8 1.49 18 0.330 0.751 0.490- 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) 0.470412510 0.223323240 0.490784880 0.547841190 0.471684010 0.408137130 0.325235720 0.353034850 0.679851340 0.362487600 0.583751990 0.543638950 0.330829030 0.223036320 0.578184770 0.595115800 0.321168420 0.445412830 0.294588890 0.514853490 0.677289550 0.497293840 0.621533580 0.447156500 0.327055130 0.099776030 0.661864560 0.214909130 0.230519410 0.484164070 0.653977320 0.268483740 0.320237900 0.691072750 0.328011410 0.559094540 0.147676050 0.540434710 0.669709550 0.355105930 0.571881020 0.800700690 0.366833950 0.796094100 0.437000860 0.504644210 0.678620200 0.306361680 0.595198070 0.695137390 0.531897550 0.329808980 0.751174080 0.489570640 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) 0.47041251 0.22332324 0.49078488 0.54784119 0.47168401 0.40813713 0.32523572 0.35303485 0.67985134 0.36248760 0.58375199 0.54363895 0.33082903 0.22303632 0.57818477 0.59511580 0.32116842 0.44541283 0.29458889 0.51485349 0.67728955 0.49729384 0.62153358 0.44715650 0.32705513 0.09977603 0.66186456 0.21490913 0.23051941 0.48416407 0.65397732 0.26848374 0.32023790 0.69107275 0.32801141 0.55909454 0.14767605 0.54043471 0.66970955 0.35510593 0.57188102 0.80070069 0.36683395 0.79609410 0.43700086 0.50464421 0.67862020 0.30636168 0.59519807 0.69513739 0.53189755 0.32980898 0.75117408 0.48957064 position of ions in cartesian coordinates (Angst): 4.70412510 2.23323240 4.90784880 5.47841190 4.71684010 4.08137130 3.25235720 3.53034850 6.79851340 3.62487600 5.83751990 5.43638950 3.30829030 2.23036320 5.78184770 5.95115800 3.21168420 4.45412830 2.94588890 5.14853490 6.77289550 4.97293840 6.21533580 4.47156500 3.27055130 0.99776030 6.61864560 2.14909130 2.30519410 4.84164070 6.53977320 2.68483740 3.20237900 6.91072750 3.28011410 5.59094540 1.47676050 5.40434710 6.69709550 3.55105930 5.71881020 8.00700690 3.66833950 7.96094100 4.37000860 5.04644210 6.78620200 3.06361680 5.95198070 6.95137390 5.31897550 3.29808980 7.51174080 4.89570640 -------------------------------------------------------------------------------------------------------- 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 1350 Maximum index for augmentation-charges 4061 (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) : 0.3749470E+03 (-0.1430597E+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 = 1139.23813192 -Hartree energ DENC = -2930.20786122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53561859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00274793 eigenvalues EBANDS = -267.34093067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.94702867 eV energy without entropy = 374.94977661 energy(sigma->0) = 374.94794465 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3713777E+03 (-0.3592731E+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 = 1139.23813192 -Hartree energ DENC = -2930.20786122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53561859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00783884 eigenvalues EBANDS = -638.72924015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.56930596 eV energy without entropy = 3.56146712 energy(sigma->0) = 3.56669302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9916105E+02 (-0.9883664E+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 = 1139.23813192 -Hartree energ DENC = -2930.20786122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53561859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01543226 eigenvalues EBANDS = -737.89788554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.59174600 eV energy without entropy = -95.60717826 energy(sigma->0) = -95.59689009 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4576038E+01 (-0.4565188E+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 = 1139.23813192 -Hartree energ DENC = -2930.20786122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53561859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01863490 eigenvalues EBANDS = -742.47712608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16778391 eV energy without entropy = -100.18641881 energy(sigma->0) = -100.17399554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9435591E-01 (-0.9431307E-01) number of electron 50.0000041 magnetization augmentation part 2.7009736 magnetization Broyden mixing: rms(total) = 0.22560E+01 rms(broyden)= 0.22552E+01 rms(prec ) = 0.27595E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -2930.20786122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53561859 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01830608 eigenvalues EBANDS = -742.57115317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26213982 eV energy without entropy = -100.28044590 energy(sigma->0) = -100.26824184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) : 0.8606997E+01 (-0.3095700E+01) number of electron 50.0000036 magnetization augmentation part 2.1335854 magnetization Broyden mixing: rms(total) = 0.11758E+01 rms(broyden)= 0.11754E+01 rms(prec ) = 0.13065E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1857 1.1857 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3032.75943249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.24625163 PAW double counting = 3137.69905959 -3076.07747073 entropy T*S EENTRO = 0.02325590 eigenvalues EBANDS = -636.66008993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65514292 eV energy without entropy = -91.67839882 energy(sigma->0) = -91.66289488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8198780E+00 (-0.1719569E+00) number of electron 50.0000035 magnetization augmentation part 2.0431198 magnetization Broyden mixing: rms(total) = 0.48060E+00 rms(broyden)= 0.48054E+00 rms(prec ) = 0.58570E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 1.1251 1.4087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3059.62559043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.35074396 PAW double counting = 4817.51007971 -4756.00758364 entropy T*S EENTRO = 0.02222226 eigenvalues EBANDS = -610.95841985 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83526488 eV energy without entropy = -90.85748714 energy(sigma->0) = -90.84267230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3795024E+00 (-0.5251854E-01) number of electron 50.0000035 magnetization augmentation part 2.0634120 magnetization Broyden mixing: rms(total) = 0.16758E+00 rms(broyden)= 0.16757E+00 rms(prec ) = 0.22941E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4697 2.1908 1.1092 1.1092 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3075.29768154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.58562317 PAW double counting = 5548.85409441 -5487.35030548 entropy T*S EENTRO = 0.01874162 eigenvalues EBANDS = -596.13951774 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45576245 eV energy without entropy = -90.47450407 energy(sigma->0) = -90.46200966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9219843E-01 (-0.1323955E-01) number of electron 50.0000035 magnetization augmentation part 2.0654143 magnetization Broyden mixing: rms(total) = 0.42048E-01 rms(broyden)= 0.42027E-01 rms(prec ) = 0.87048E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5625 2.4202 1.0934 1.0934 1.6430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3091.86807915 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60168652 PAW double counting = 5851.46558609 -5790.01392007 entropy T*S EENTRO = 0.01675698 eigenvalues EBANDS = -580.43887752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36356402 eV energy without entropy = -90.38032100 energy(sigma->0) = -90.36914968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9929956E-02 (-0.4581350E-02) number of electron 50.0000035 magnetization augmentation part 2.0554993 magnetization Broyden mixing: rms(total) = 0.30744E-01 rms(broyden)= 0.30732E-01 rms(prec ) = 0.54625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6491 2.4938 2.4938 0.9517 1.1530 1.1530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3101.73368808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98671593 PAW double counting = 5864.33474849 -5802.89548539 entropy T*S EENTRO = 0.01578021 eigenvalues EBANDS = -570.93498834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35363406 eV energy without entropy = -90.36941428 energy(sigma->0) = -90.35889413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.4773049E-02 (-0.1373301E-02) number of electron 50.0000035 magnetization augmentation part 2.0631372 magnetization Broyden mixing: rms(total) = 0.17256E-01 rms(broyden)= 0.17247E-01 rms(prec ) = 0.31860E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5965 2.6813 2.2545 0.9414 1.1452 1.1452 1.4111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3103.35457650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89982195 PAW double counting = 5773.46176927 -5711.97418972 entropy T*S EENTRO = 0.01545190 eigenvalues EBANDS = -569.27996711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35840711 eV energy without entropy = -90.37385901 energy(sigma->0) = -90.36355775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1830521E-02 (-0.2310406E-03) number of electron 50.0000035 magnetization augmentation part 2.0627512 magnetization Broyden mixing: rms(total) = 0.12723E-01 rms(broyden)= 0.12723E-01 rms(prec ) = 0.22623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7648 3.5040 2.6682 1.7107 0.9564 1.1973 1.1584 1.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3105.72257803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.98680519 PAW double counting = 5794.92634738 -5733.43968260 entropy T*S EENTRO = 0.01502921 eigenvalues EBANDS = -566.99944190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36023763 eV energy without entropy = -90.37526685 energy(sigma->0) = -90.36524737 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 657 total energy-change (2. order) :-0.4883786E-02 (-0.4016682E-03) number of electron 50.0000035 magnetization augmentation part 2.0583438 magnetization Broyden mixing: rms(total) = 0.75266E-02 rms(broyden)= 0.75183E-02 rms(prec ) = 0.11845E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7253 3.8399 2.5653 2.1440 0.9354 1.1017 1.1017 1.0572 1.0572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3108.06049347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02656476 PAW double counting = 5802.96193908 -5741.47505352 entropy T*S EENTRO = 0.01441880 eigenvalues EBANDS = -564.70578019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36512142 eV energy without entropy = -90.37954022 energy(sigma->0) = -90.36992769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1504397E-02 (-0.5495074E-04) number of electron 50.0000035 magnetization augmentation part 2.0592067 magnetization Broyden mixing: rms(total) = 0.54626E-02 rms(broyden)= 0.54621E-02 rms(prec ) = 0.86307E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7432 4.2458 2.5055 2.5055 1.1823 1.1823 0.9994 0.8971 1.0855 1.0855 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3108.39526207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03096473 PAW double counting = 5803.77282461 -5742.28320044 entropy T*S EENTRO = 0.01446416 eigenvalues EBANDS = -564.37969991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36662582 eV energy without entropy = -90.38108997 energy(sigma->0) = -90.37144720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 660 total energy-change (2. order) :-0.3101519E-02 (-0.9165872E-04) number of electron 50.0000035 magnetization augmentation part 2.0591649 magnetization Broyden mixing: rms(total) = 0.44990E-02 rms(broyden)= 0.44964E-02 rms(prec ) = 0.63034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8620 5.7058 2.6912 2.3953 1.6220 1.0839 1.0839 0.9339 0.9339 1.0847 1.0847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3108.88209003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04213917 PAW double counting = 5807.91075054 -5746.42474031 entropy T*S EENTRO = 0.01464989 eigenvalues EBANDS = -563.90371971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36972734 eV energy without entropy = -90.38437722 energy(sigma->0) = -90.37461063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.1028946E-02 (-0.2383055E-04) number of electron 50.0000035 magnetization augmentation part 2.0601631 magnetization Broyden mixing: rms(total) = 0.35580E-02 rms(broyden)= 0.35572E-02 rms(prec ) = 0.47794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8124 5.9438 2.6500 2.6500 1.7079 1.0887 1.0887 1.0271 1.0271 0.8571 0.9483 0.9483 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3108.74887411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02548323 PAW double counting = 5800.72790812 -5739.23964025 entropy T*S EENTRO = 0.01461745 eigenvalues EBANDS = -564.02353384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37075628 eV energy without entropy = -90.38537373 energy(sigma->0) = -90.37562877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.5210070E-03 (-0.1114859E-04) number of electron 50.0000035 magnetization augmentation part 2.0603956 magnetization Broyden mixing: rms(total) = 0.16733E-02 rms(broyden)= 0.16719E-02 rms(prec ) = 0.24621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8761 6.4693 2.8028 2.4916 1.9862 1.0805 1.0805 1.4308 1.1116 1.1116 0.9491 0.9998 0.9998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3108.76240447 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02471756 PAW double counting = 5801.75879081 -5740.27059755 entropy T*S EENTRO = 0.01452399 eigenvalues EBANDS = -564.00959074 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37127729 eV energy without entropy = -90.38580128 energy(sigma->0) = -90.37611862 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.6738098E-03 (-0.1341423E-04) number of electron 50.0000035 magnetization augmentation part 2.0598471 magnetization Broyden mixing: rms(total) = 0.11736E-02 rms(broyden)= 0.11724E-02 rms(prec ) = 0.15743E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9444 7.3206 3.6761 2.6153 2.1973 1.4617 1.0579 1.0579 1.0784 1.0784 0.8961 0.8961 0.9706 0.9706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3108.71053900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.02129725 PAW double counting = 5803.01481577 -5741.52727340 entropy T*S EENTRO = 0.01447718 eigenvalues EBANDS = -564.05801201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37195110 eV energy without entropy = -90.38642828 energy(sigma->0) = -90.37677683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 501 total energy-change (2. order) :-0.1340347E-03 (-0.1294367E-05) number of electron 50.0000035 magnetization augmentation part 2.0599689 magnetization Broyden mixing: rms(total) = 0.10504E-02 rms(broyden)= 0.10504E-02 rms(prec ) = 0.13067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9202 7.4669 3.7878 2.5571 2.2711 1.5514 1.0479 1.0479 1.0888 1.0888 1.1036 1.1036 0.9166 0.9257 0.9257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3108.68740077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01945856 PAW double counting = 5802.72949886 -5741.24158364 entropy T*S EENTRO = 0.01448259 eigenvalues EBANDS = -564.07982385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37208513 eV energy without entropy = -90.38656772 energy(sigma->0) = -90.37691266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 468 total energy-change (2. order) :-0.7866458E-04 (-0.1611678E-05) number of electron 50.0000035 magnetization augmentation part 2.0601306 magnetization Broyden mixing: rms(total) = 0.76910E-03 rms(broyden)= 0.76879E-03 rms(prec ) = 0.97720E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9263 7.5176 4.1505 2.5315 2.5315 1.7820 1.1289 1.1289 1.1473 1.1473 1.1037 0.9500 0.9617 0.9617 0.9261 0.9261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3108.66647870 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01860664 PAW double counting = 5802.17661033 -5740.68849176 entropy T*S EENTRO = 0.01449840 eigenvalues EBANDS = -564.10019182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37216380 eV energy without entropy = -90.38666220 energy(sigma->0) = -90.37699660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.4972985E-04 (-0.5228070E-06) number of electron 50.0000035 magnetization augmentation part 2.0600853 magnetization Broyden mixing: rms(total) = 0.44561E-03 rms(broyden)= 0.44555E-03 rms(prec ) = 0.57695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9805 7.7071 4.5402 2.7237 2.7237 2.0362 1.6326 1.0536 1.0536 1.0937 1.0937 1.1233 1.1233 0.9603 0.9603 0.9133 0.9489 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3108.66571029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01890007 PAW double counting = 5802.27291890 -5740.78503281 entropy T*S EENTRO = 0.01451313 eigenvalues EBANDS = -564.10108565 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37221353 eV energy without entropy = -90.38672666 energy(sigma->0) = -90.37705124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 430 total energy-change (2. order) :-0.2262582E-04 (-0.1337239E-05) number of electron 50.0000035 magnetization augmentation part 2.0600617 magnetization Broyden mixing: rms(total) = 0.46452E-03 rms(broyden)= 0.46403E-03 rms(prec ) = 0.57343E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9448 7.8439 4.7538 2.9237 2.5115 2.0576 1.7301 1.1204 1.1204 1.0320 1.0320 1.1055 1.1055 1.0377 1.0377 0.9272 0.8609 0.8609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3108.67020049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01926312 PAW double counting = 5802.26101843 -5740.77316303 entropy T*S EENTRO = 0.01453318 eigenvalues EBANDS = -564.09697046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37223615 eV energy without entropy = -90.38676933 energy(sigma->0) = -90.37708055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3012407E-05 (-0.2549954E-06) number of electron 50.0000035 magnetization augmentation part 2.0600617 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1139.23813192 -Hartree energ DENC = -3108.67494763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.01953546 PAW double counting = 5802.44166289 -5740.95385741 entropy T*S EENTRO = 0.01452187 eigenvalues EBANDS = -564.09243746 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37223917 eV energy without entropy = -90.38676104 energy(sigma->0) = -90.37707979 -------------------------------------------------------------------------------------------------------- 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 -79.6157 2 -79.5192 3 -79.6567 4 -79.6116 5 -93.1219 6 -92.9570 7 -93.1643 8 -93.3766 9 -39.6782 10 -39.6051 11 -39.5508 12 -39.5300 13 -39.7046 14 -39.6911 15 -40.6829 16 -39.6488 17 -39.7484 18 -41.1208 E-fermi : -5.6136 XC(G=0): -2.5699 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2513 2.00000 2 -23.7432 2.00000 3 -23.6540 2.00000 4 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-.586E+01 0.173E+02 0.114E+02 0.871E-03 0.748E-03 0.482E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70413 2.23323 4.90785 -0.101140 0.057261 0.001697 5.47841 4.71684 4.08137 0.358318 -0.301725 -0.102996 3.25236 3.53035 6.79851 -0.062846 -0.060786 -0.003167 3.62488 5.83752 5.43639 0.313765 -0.190483 -0.163741 3.30829 2.23036 5.78185 -0.002754 0.040262 -0.008243 5.95116 3.21168 4.45413 0.155801 -0.311832 0.064614 2.94589 5.14853 6.77290 0.200078 0.000523 -0.252459 4.97294 6.21534 4.47156 -0.126284 -0.477250 0.201870 3.27055 0.99776 6.61865 0.026509 0.073169 -0.065833 2.14909 2.30519 4.84164 0.061533 -0.048951 0.025007 6.53977 2.68484 3.20238 0.070381 -0.244903 0.028094 6.91073 3.28011 5.59095 0.091133 -0.058312 -0.005155 1.47676 5.40435 6.69710 0.093749 -0.042430 0.000729 3.55106 5.71881 8.00701 -0.022920 0.013275 -0.021151 3.66834 7.96094 4.37001 -0.490440 0.341890 0.277360 5.04644 6.78620 3.06362 -0.704246 0.114073 0.607879 5.95198 6.95137 5.31898 -0.111697 0.033024 0.074330 3.29809 7.51174 4.89571 0.251059 1.063196 -0.658835 ----------------------------------------------------------------------------------- total drift: 0.007868 -0.001935 -0.000219 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3722391672 eV energy without entropy= -90.3867610419 energy(sigma->0) = -90.37707979 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.968 0.005 4.211 2 1.236 2.994 0.005 4.236 3 1.238 2.966 0.005 4.209 4 1.235 2.966 0.004 4.206 5 0.672 0.951 0.300 1.923 6 0.673 0.966 0.316 1.955 7 0.671 0.949 0.302 1.923 8 0.667 0.920 0.293 1.880 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.159 16 0.147 0.001 0.000 0.148 17 0.152 0.001 0.000 0.152 18 0.147 0.002 0.000 0.149 -------------------------------------------------- tot 9.15 15.69 1.23 26.07 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): 160.942 User time (sec): 160.110 System time (sec): 0.832 Elapsed time (sec): 161.158 Maximum memory used (kb): 887376. Average memory used (kb): N/A Minor page faults: 180279 Major page faults: 0 Voluntary context switches: 3385