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 00:32:05 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 0.490- 6 1.64 5 1.65 2 0.545 0.470 0.409- 6 1.62 8 1.62 3 0.326 0.353 0.680- 5 1.64 7 1.65 4 0.365 0.585 0.546- 7 1.65 8 1.70 5 0.331 0.224 0.578- 9 1.49 10 1.49 3 1.64 1 1.65 6 0.594 0.320 0.445- 11 1.48 12 1.48 2 1.62 1 1.64 7 0.295 0.515 0.679- 14 1.49 13 1.50 3 1.65 4 1.65 8 0.498 0.621 0.448- 17 1.49 16 1.51 2 1.62 4 1.70 9 0.327 0.102 0.663- 5 1.49 10 0.216 0.231 0.484- 5 1.49 11 0.655 0.270 0.319- 6 1.48 12 0.689 0.331 0.558- 6 1.48 13 0.148 0.540 0.671- 7 1.50 14 0.353 0.571 0.804- 7 1.49 15 0.367 0.792 0.432- 16 0.505 0.679 0.308- 8 1.51 17 0.597 0.695 0.533- 8 1.49 18 0.330 0.750 0.485- 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) 0.469916590 0.223421230 0.489714640 0.544769430 0.470370640 0.408593610 0.325590190 0.353254120 0.679655050 0.364593910 0.585199820 0.545801340 0.331037320 0.224082660 0.578237420 0.594423530 0.320453050 0.444502210 0.295043300 0.515282400 0.678635120 0.498376590 0.621083460 0.447723510 0.327058220 0.101702850 0.662746870 0.215593740 0.231060260 0.484146110 0.654647450 0.269565740 0.319218610 0.689170310 0.330626960 0.558072670 0.147825940 0.540392400 0.671400400 0.352852770 0.570737210 0.804473900 0.367144180 0.792114170 0.431848080 0.505433880 0.679125470 0.308185470 0.596971350 0.694510630 0.532719600 0.329637400 0.749534900 0.485383370 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) 0.46991659 0.22342123 0.48971464 0.54476943 0.47037064 0.40859361 0.32559019 0.35325412 0.67965505 0.36459391 0.58519982 0.54580134 0.33103732 0.22408266 0.57823742 0.59442353 0.32045305 0.44450221 0.29504330 0.51528240 0.67863512 0.49837659 0.62108346 0.44772351 0.32705822 0.10170285 0.66274687 0.21559374 0.23106026 0.48414611 0.65464745 0.26956574 0.31921861 0.68917031 0.33062696 0.55807267 0.14782594 0.54039240 0.67140040 0.35285277 0.57073721 0.80447390 0.36714418 0.79211417 0.43184808 0.50543388 0.67912547 0.30818547 0.59697135 0.69451063 0.53271960 0.32963740 0.74953490 0.48538337 position of ions in cartesian coordinates (Angst): 4.69916590 2.23421230 4.89714640 5.44769430 4.70370640 4.08593610 3.25590190 3.53254120 6.79655050 3.64593910 5.85199820 5.45801340 3.31037320 2.24082660 5.78237420 5.94423530 3.20453050 4.44502210 2.95043300 5.15282400 6.78635120 4.98376590 6.21083460 4.47723510 3.27058220 1.01702850 6.62746870 2.15593740 2.31060260 4.84146110 6.54647450 2.69565740 3.19218610 6.89170310 3.30626960 5.58072670 1.47825940 5.40392400 6.71400400 3.52852770 5.70737210 8.04473900 3.67144180 7.92114170 4.31848080 5.05433880 6.79125470 3.08185470 5.96971350 6.94510630 5.32719600 3.29637400 7.49534900 4.85383370 -------------------------------------------------------------------------------------------------------- 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 1347 Maximum index for augmentation-charges 4059 (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) : 0.3756811E+03 (-0.1431036E+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 = 1146.97501620 -Hartree energ DENC = -2936.85509086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.59506502 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00579116 eigenvalues EBANDS = -267.75295901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.68105818 eV energy without entropy = 375.68684934 energy(sigma->0) = 375.68298857 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3720254E+03 (-0.3597860E+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 = 1146.97501620 -Hartree energ DENC = -2936.85509086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.59506502 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00807589 eigenvalues EBANDS = -639.79222499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.65565925 eV energy without entropy = 3.64758336 energy(sigma->0) = 3.65296729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9921780E+02 (-0.9889499E+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 = 1146.97501620 -Hartree energ DENC = -2936.85509086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.59506502 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01603699 eigenvalues EBANDS = -739.01798182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.56213648 eV energy without entropy = -95.57817347 energy(sigma->0) = -95.56748214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4622939E+01 (-0.4611744E+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 = 1146.97501620 -Hartree energ DENC = -2936.85509086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.59506502 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01919712 eigenvalues EBANDS = -743.64408078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18507531 eV energy without entropy = -100.20427243 energy(sigma->0) = -100.19147435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9431145E-01 (-0.9427523E-01) number of electron 49.9999976 magnetization augmentation part 2.7041913 magnetization Broyden mixing: rms(total) = 0.22648E+01 rms(broyden)= 0.22639E+01 rms(prec ) = 0.27682E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -2936.85509086 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.59506502 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01883634 eigenvalues EBANDS = -743.73803145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27938676 eV energy without entropy = -100.29822310 energy(sigma->0) = -100.28566554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8644936E+01 (-0.3093790E+01) number of electron 49.9999981 magnetization augmentation part 2.1372833 magnetization Broyden mixing: rms(total) = 0.11808E+01 rms(broyden)= 0.11804E+01 rms(prec ) = 0.13120E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1888 1.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3039.72642555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.31664642 PAW double counting = 3148.52970045 -3086.91698652 entropy T*S EENTRO = 0.02285297 eigenvalues EBANDS = -637.47040594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.63445078 eV energy without entropy = -91.65730375 energy(sigma->0) = -91.64206844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8326187E+00 (-0.1718836E+00) number of electron 49.9999982 magnetization augmentation part 2.0468911 magnetization Broyden mixing: rms(total) = 0.48111E+00 rms(broyden)= 0.48104E+00 rms(prec ) = 0.58629E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2691 1.1212 1.4170 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3066.88738459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.44025012 PAW double counting = 4847.51176164 -4786.02341571 entropy T*S EENTRO = 0.02233549 eigenvalues EBANDS = -611.47554644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.80183209 eV energy without entropy = -90.82416759 energy(sigma->0) = -90.80927726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3818339E+00 (-0.5228789E-01) number of electron 49.9999981 magnetization augmentation part 2.0666637 magnetization Broyden mixing: rms(total) = 0.16756E+00 rms(broyden)= 0.16754E+00 rms(prec ) = 0.22945E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4704 2.1910 1.1101 1.1101 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3082.77067948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.68580940 PAW double counting = 5590.14676373 -5528.66050773 entropy T*S EENTRO = 0.01953669 eigenvalues EBANDS = -596.45108818 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41999817 eV energy without entropy = -90.43953486 energy(sigma->0) = -90.42651040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9232029E-01 (-0.1329445E-01) number of electron 49.9999981 magnetization augmentation part 2.0688772 magnetization Broyden mixing: rms(total) = 0.42261E-01 rms(broyden)= 0.42240E-01 rms(prec ) = 0.87362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5567 2.4077 1.0935 1.0935 1.6322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3099.37118982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69946621 PAW double counting = 5895.79524882 -5834.36096018 entropy T*S EENTRO = 0.01771097 eigenvalues EBANDS = -580.71812127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32767788 eV energy without entropy = -90.34538885 energy(sigma->0) = -90.33358154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9872501E-02 (-0.4445623E-02) number of electron 49.9999981 magnetization augmentation part 2.0590857 magnetization Broyden mixing: rms(total) = 0.30492E-01 rms(broyden)= 0.30480E-01 rms(prec ) = 0.54766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6413 2.4770 2.4770 0.9492 1.1518 1.1518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3109.12112175 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07788857 PAW double counting = 5907.71822992 -5846.29617918 entropy T*S EENTRO = 0.01672048 eigenvalues EBANDS = -571.32351082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31780538 eV energy without entropy = -90.33452586 energy(sigma->0) = -90.32337887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.4611270E-02 (-0.1282084E-02) number of electron 49.9999981 magnetization augmentation part 2.0662625 magnetization Broyden mixing: rms(total) = 0.16584E-01 rms(broyden)= 0.16575E-01 rms(prec ) = 0.31647E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5841 2.6597 2.2597 0.9497 1.3280 1.1538 1.1538 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3110.92398459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.00241652 PAW double counting = 5818.95265377 -5757.48346657 entropy T*S EENTRO = 0.01635234 eigenvalues EBANDS = -569.49655550 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32241665 eV energy without entropy = -90.33876898 energy(sigma->0) = -90.32786743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1874797E-02 (-0.2281822E-03) number of electron 49.9999981 magnetization augmentation part 2.0657958 magnetization Broyden mixing: rms(total) = 0.12087E-01 rms(broyden)= 0.12087E-01 rms(prec ) = 0.22507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7286 3.3609 2.6393 1.6387 0.9581 1.1934 1.1551 1.1551 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3113.25075789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08683909 PAW double counting = 5839.33273905 -5777.86441369 entropy T*S EENTRO = 0.01592290 eigenvalues EBANDS = -567.25478830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32429144 eV energy without entropy = -90.34021435 energy(sigma->0) = -90.32959908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.4769743E-02 (-0.3500699E-03) number of electron 49.9999981 magnetization augmentation part 2.0622900 magnetization Broyden mixing: rms(total) = 0.70865E-02 rms(broyden)= 0.70789E-02 rms(prec ) = 0.11782E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6907 3.6621 2.5398 2.0873 0.9277 1.1008 1.1008 1.0537 1.0537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3115.51572629 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12087415 PAW double counting = 5843.08695919 -5781.61627060 entropy T*S EENTRO = 0.01526119 eigenvalues EBANDS = -565.03032622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32906119 eV energy without entropy = -90.34432238 energy(sigma->0) = -90.33414825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1515048E-02 (-0.5035599E-04) number of electron 49.9999981 magnetization augmentation part 2.0630266 magnetization Broyden mixing: rms(total) = 0.51199E-02 rms(broyden)= 0.51195E-02 rms(prec ) = 0.86037E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7399 4.2285 2.4879 2.4879 1.1822 1.1822 1.0028 0.9032 1.0922 1.0922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3115.87902535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12649113 PAW double counting = 5844.92005704 -5783.44712388 entropy T*S EENTRO = 0.01526943 eigenvalues EBANDS = -564.67641200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33057624 eV energy without entropy = -90.34584567 energy(sigma->0) = -90.33566605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.3009686E-02 (-0.7814313E-04) number of electron 49.9999981 magnetization augmentation part 2.0626111 magnetization Broyden mixing: rms(total) = 0.40010E-02 rms(broyden)= 0.39984E-02 rms(prec ) = 0.59238E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8531 5.6842 2.6903 2.3543 1.6320 1.0763 1.0763 1.0965 1.0965 0.9125 0.9125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3116.43294474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13943824 PAW double counting = 5850.90310497 -5789.43399907 entropy T*S EENTRO = 0.01539872 eigenvalues EBANDS = -564.13475144 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33358592 eV energy without entropy = -90.34898465 energy(sigma->0) = -90.33871883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.1293666E-02 (-0.2091689E-04) number of electron 49.9999981 magnetization augmentation part 2.0634479 magnetization Broyden mixing: rms(total) = 0.30387E-02 rms(broyden)= 0.30380E-02 rms(prec ) = 0.42700E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8235 5.8963 2.7166 2.5673 1.6907 1.0291 1.0291 1.1059 1.1059 1.0298 1.0298 0.8584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3116.33553233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12370082 PAW double counting = 5844.60062594 -5783.12977449 entropy T*S EENTRO = 0.01536084 eigenvalues EBANDS = -564.21942777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33487959 eV energy without entropy = -90.35024043 energy(sigma->0) = -90.33999987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 730 total energy-change (2. order) :-0.7211914E-03 (-0.1437881E-04) number of electron 49.9999981 magnetization augmentation part 2.0636909 magnetization Broyden mixing: rms(total) = 0.13182E-02 rms(broyden)= 0.13160E-02 rms(prec ) = 0.21072E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8174 6.1492 2.7318 2.4664 1.8330 1.1078 1.1078 1.1326 1.1326 1.1056 1.1056 0.9683 0.9683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3116.34978257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.12242517 PAW double counting = 5845.26075161 -5783.78975556 entropy T*S EENTRO = 0.01523006 eigenvalues EBANDS = -564.20463689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33560078 eV energy without entropy = -90.35083084 energy(sigma->0) = -90.34067747 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.5652851E-03 (-0.9691575E-05) number of electron 49.9999981 magnetization augmentation part 2.0634872 magnetization Broyden mixing: rms(total) = 0.12756E-02 rms(broyden)= 0.12751E-02 rms(prec ) = 0.16854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9435 7.3217 3.6603 2.6189 2.1604 1.4571 1.0515 1.0515 1.1025 1.1025 0.8956 0.8918 0.9758 0.9758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3116.27863149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11824606 PAW double counting = 5845.10031488 -5783.62960610 entropy T*S EENTRO = 0.01523068 eigenvalues EBANDS = -564.27188749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33616606 eV energy without entropy = -90.35139675 energy(sigma->0) = -90.34124296 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1689087E-03 (-0.1178020E-05) number of electron 49.9999981 magnetization augmentation part 2.0634959 magnetization Broyden mixing: rms(total) = 0.11211E-02 rms(broyden)= 0.11210E-02 rms(prec ) = 0.14093E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9015 7.3935 3.7598 2.6032 2.2401 1.5802 1.0295 1.0295 1.0177 1.0177 1.1009 1.1009 0.9257 0.9257 0.8965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3116.27442020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11736047 PAW double counting = 5845.39495870 -5783.92425136 entropy T*S EENTRO = 0.01523398 eigenvalues EBANDS = -564.27538395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33633497 eV energy without entropy = -90.35156895 energy(sigma->0) = -90.34141297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 522 total energy-change (2. order) :-0.8518996E-04 (-0.1712674E-05) number of electron 49.9999981 magnetization augmentation part 2.0635392 magnetization Broyden mixing: rms(total) = 0.46219E-03 rms(broyden)= 0.46166E-03 rms(prec ) = 0.59635E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9259 7.5026 4.0950 2.5855 2.5855 1.7946 1.1431 1.1431 1.0261 1.0261 1.1244 1.1244 1.0149 1.0149 0.8980 0.8102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3116.25975754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11694709 PAW double counting = 5845.17272563 -5783.70189621 entropy T*S EENTRO = 0.01525218 eigenvalues EBANDS = -564.28985870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33642016 eV energy without entropy = -90.35167235 energy(sigma->0) = -90.34150422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.5208345E-04 (-0.8017868E-06) number of electron 49.9999981 magnetization augmentation part 2.0634670 magnetization Broyden mixing: rms(total) = 0.31251E-03 rms(broyden)= 0.31233E-03 rms(prec ) = 0.39939E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9576 7.7682 4.4932 2.6655 2.6655 2.0040 1.6039 1.1113 1.1113 0.9851 0.9851 0.9118 0.9118 1.0542 1.0542 0.9986 0.9986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3116.25844120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11715671 PAW double counting = 5845.28059823 -5783.80991980 entropy T*S EENTRO = 0.01525902 eigenvalues EBANDS = -564.29129259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33647225 eV energy without entropy = -90.35173127 energy(sigma->0) = -90.34155859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1729575E-04 (-0.3249836E-06) number of electron 49.9999981 magnetization augmentation part 2.0634815 magnetization Broyden mixing: rms(total) = 0.37114E-03 rms(broyden)= 0.37108E-03 rms(prec ) = 0.46429E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9803 7.9032 4.8069 2.7801 2.7801 2.1880 1.8247 1.1299 1.1299 1.0571 1.0571 1.1211 1.1211 1.0484 1.0484 0.9417 0.8634 0.8634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3116.25991261 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11726666 PAW double counting = 5845.33104330 -5783.86029752 entropy T*S EENTRO = 0.01526886 eigenvalues EBANDS = -564.29002564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33648954 eV energy without entropy = -90.35175841 energy(sigma->0) = -90.34157916 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.7661226E-05 (-0.1999326E-06) number of electron 49.9999981 magnetization augmentation part 2.0634815 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1146.97501620 -Hartree energ DENC = -3116.26287626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11746993 PAW double counting = 5845.38665468 -5783.91592873 entropy T*S EENTRO = 0.01526430 eigenvalues EBANDS = -564.28724852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33649720 eV energy without entropy = -90.35176150 energy(sigma->0) = -90.34158530 -------------------------------------------------------------------------------------------------------- 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 -79.6275 2 -79.5071 3 -79.6692 4 -79.5871 5 -93.0915 6 -92.9441 7 -93.1834 8 -93.3527 9 -39.6527 10 -39.5917 11 -39.5928 12 -39.5561 13 -39.6912 14 -39.6774 15 -40.7100 16 -39.6626 17 -39.7083 18 -41.1270 E-fermi : -5.6087 XC(G=0): -2.5690 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2684 2.00000 2 -23.7570 2.00000 3 -23.6650 2.00000 4 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-.327E+01 0.172E+02 0.994E+01 0.490E-03 0.239E-03 0.361E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69917 2.23421 4.89715 -0.139409 -0.089876 0.039930 5.44769 4.70371 4.08594 0.406400 -0.266394 -0.233410 3.25590 3.53254 6.79655 -0.051051 0.156046 0.099456 3.64594 5.85200 5.45801 0.133850 -0.260239 0.106452 3.31037 2.24083 5.78237 -0.015930 -0.128724 -0.095370 5.94424 3.20453 4.44502 0.161627 -0.153045 0.018602 2.95043 5.15282 6.78635 0.240336 0.048046 -0.288768 4.98377 6.21083 4.47724 -0.092530 -0.387958 0.368721 3.27058 1.01703 6.62747 0.035961 0.014772 -0.062761 2.15594 2.31060 4.84146 0.005583 -0.041424 -0.002557 6.54647 2.69566 3.19219 0.059672 -0.275660 0.036352 6.89170 3.30627 5.58073 0.195224 -0.120179 0.079061 1.47826 5.40392 6.71400 0.130789 -0.037421 -0.050433 3.52853 5.70737 8.04474 0.002859 0.000396 -0.105652 3.67144 7.92114 4.31848 -0.480672 0.447220 0.191717 5.05434 6.79125 3.08185 -0.645376 0.114953 0.483428 5.96971 6.94511 5.32720 -0.129636 -0.024683 0.010873 3.29637 7.49535 4.85383 0.182302 1.004168 -0.595641 ----------------------------------------------------------------------------------- total drift: 0.009707 0.011164 -0.001961 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3364972037 eV energy without entropy= -90.3517615027 energy(sigma->0) = -90.34158530 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.971 0.005 4.214 2 1.236 2.998 0.005 4.239 3 1.238 2.969 0.005 4.212 4 1.235 2.966 0.004 4.205 5 0.673 0.956 0.304 1.933 6 0.674 0.972 0.320 1.966 7 0.670 0.945 0.299 1.914 8 0.667 0.924 0.296 1.887 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.158 0.001 0.000 0.160 16 0.149 0.001 0.000 0.149 17 0.151 0.001 0.000 0.152 18 0.148 0.002 0.000 0.150 -------------------------------------------------- tot 9.15 15.71 1.24 26.10 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): 159.708 User time (sec): 158.820 System time (sec): 0.888 Elapsed time (sec): 159.863 Maximum memory used (kb): 889224. Average memory used (kb): N/A Minor page faults: 163356 Major page faults: 0 Voluntary context switches: 2408