vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:35:18 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.241 0.475- 6 1.64 5 1.64 2 0.564 0.471 0.369- 6 1.65 8 1.67 3 0.331 0.374 0.659- 5 1.60 7 1.66 4 0.290 0.646 0.619- 18 0.89 7 1.72 5 0.328 0.247 0.561- 9 1.48 10 1.49 3 1.60 1 1.64 6 0.603 0.324 0.434- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.269 0.512 0.725- 14 1.46 13 1.47 3 1.66 4 1.72 8 0.522 0.632 0.380- 16 1.44 17 1.48 2 1.67 15 1.69 9 0.320 0.125 0.644- 5 1.48 10 0.214 0.258 0.466- 5 1.49 11 0.673 0.246 0.330- 6 1.48 12 0.687 0.345 0.555- 6 1.49 13 0.124 0.492 0.738- 7 1.47 14 0.342 0.536 0.848- 7 1.46 15 0.379 0.713 0.342- 8 1.69 16 0.598 0.701 0.278- 8 1.44 17 0.566 0.687 0.509- 8 1.48 18 0.331 0.723 0.601- 4 0.89 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) 0.467981940 0.241175260 0.474783630 0.564418800 0.470524980 0.369392740 0.331255480 0.374015870 0.658614680 0.290011650 0.645999810 0.619214400 0.328331110 0.247323510 0.560616790 0.603033640 0.323812070 0.433973420 0.268626300 0.512328380 0.724772540 0.522266170 0.631663250 0.379601180 0.319857950 0.124852750 0.643798010 0.214458070 0.257767660 0.465808240 0.673361780 0.245955530 0.329586830 0.687188270 0.344835560 0.554566950 0.123658620 0.492422850 0.737715440 0.341919950 0.535644310 0.848340420 0.378950940 0.713283600 0.342220620 0.597990140 0.700831620 0.277882470 0.565544610 0.686866890 0.509403700 0.331230720 0.723214060 0.600765950 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) 0.46798194 0.24117526 0.47478363 0.56441880 0.47052498 0.36939274 0.33125548 0.37401587 0.65861468 0.29001165 0.64599981 0.61921440 0.32833111 0.24732351 0.56061679 0.60303364 0.32381207 0.43397342 0.26862630 0.51232838 0.72477254 0.52226617 0.63166325 0.37960118 0.31985795 0.12485275 0.64379801 0.21445807 0.25776766 0.46580824 0.67336178 0.24595553 0.32958683 0.68718827 0.34483556 0.55456695 0.12365862 0.49242285 0.73771544 0.34191995 0.53564431 0.84834042 0.37895094 0.71328360 0.34222062 0.59799014 0.70083162 0.27788247 0.56554461 0.68686689 0.50940370 0.33123072 0.72321406 0.60076595 position of ions in cartesian coordinates (Angst): 4.67981940 2.41175260 4.74783630 5.64418800 4.70524980 3.69392740 3.31255480 3.74015870 6.58614680 2.90011650 6.45999810 6.19214400 3.28331110 2.47323510 5.60616790 6.03033640 3.23812070 4.33973420 2.68626300 5.12328380 7.24772540 5.22266170 6.31663250 3.79601180 3.19857950 1.24852750 6.43798010 2.14458070 2.57767660 4.65808240 6.73361780 2.45955530 3.29586830 6.87188270 3.44835560 5.54566950 1.23658620 4.92422850 7.37715440 3.41919950 5.35644310 8.48340420 3.78950940 7.13283600 3.42220620 5.97990140 7.00831620 2.77882470 5.65544610 6.86866890 5.09403700 3.31230720 7.23214060 6.00765950 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4054 (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 : 624 total energy-change (2. order) : 0.3677046E+03 (-0.1430424E+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 = 875.06912675 -Hartree energ DENC = -2667.91016453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84675784 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00319028 eigenvalues EBANDS = -272.02276095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.70458683 eV energy without entropy = 367.70777711 energy(sigma->0) = 367.70565025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3632604E+03 (-0.3504753E+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 = 875.06912675 -Hartree energ DENC = -2667.91016453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84675784 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00173122 eigenvalues EBANDS = -635.28807225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.44419702 eV energy without entropy = 4.44246580 energy(sigma->0) = 4.44361995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9931339E+02 (-0.9896400E+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 = 875.06912675 -Hartree energ DENC = -2667.91016453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84675784 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01186743 eigenvalues EBANDS = -734.61160070 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.86919521 eV energy without entropy = -94.88106264 energy(sigma->0) = -94.87315102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4532939E+01 (-0.4521612E+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 = 875.06912675 -Hartree energ DENC = -2667.91016453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84675784 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159600 eigenvalues EBANDS = -739.14426862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.40213456 eV energy without entropy = -99.41373056 energy(sigma->0) = -99.40599989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9418921E-01 (-0.9415218E-01) number of electron 50.0000052 magnetization augmentation part 2.7203208 magnetization Broyden mixing: rms(total) = 0.22347E+01 rms(broyden)= 0.22336E+01 rms(prec ) = 0.27557E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2667.91016453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84675784 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159597 eigenvalues EBANDS = -739.23845780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.49632377 eV energy without entropy = -99.50791974 energy(sigma->0) = -99.50018910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8969031E+01 (-0.3205214E+01) number of electron 50.0000046 magnetization augmentation part 2.1488461 magnetization Broyden mixing: rms(total) = 0.11669E+01 rms(broyden)= 0.11665E+01 rms(prec ) = 0.13001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1543 1.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2772.10762934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.69206192 PAW double counting = 3086.55731846 -3025.02214209 entropy T*S EENTRO = 0.02959576 eigenvalues EBANDS = -631.38077588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.52729322 eV energy without entropy = -90.55688899 energy(sigma->0) = -90.53715848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8104143E+00 (-0.1857814E+00) number of electron 50.0000044 magnetization augmentation part 2.0571008 magnetization Broyden mixing: rms(total) = 0.48442E+00 rms(broyden)= 0.48435E+00 rms(prec ) = 0.59135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2449 1.1530 1.3369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2797.76314732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74889442 PAW double counting = 4675.83635976 -4614.43938482 entropy T*S EENTRO = 0.03029843 eigenvalues EBANDS = -606.83417739 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.71687897 eV energy without entropy = -89.74717740 energy(sigma->0) = -89.72697845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3767159E+00 (-0.5585798E-01) number of electron 50.0000046 magnetization augmentation part 2.0806423 magnetization Broyden mixing: rms(total) = 0.17498E+00 rms(broyden)= 0.17497E+00 rms(prec ) = 0.23652E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4592 2.1732 1.1022 1.1022 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2812.06207597 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94296523 PAW double counting = 5349.14796993 -5287.76655925 entropy T*S EENTRO = 0.02903448 eigenvalues EBANDS = -593.33577542 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.34016305 eV energy without entropy = -89.36919754 energy(sigma->0) = -89.34984122 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8975802E-01 (-0.1377984E-01) number of electron 50.0000046 magnetization augmentation part 2.0814597 magnetization Broyden mixing: rms(total) = 0.44395E-01 rms(broyden)= 0.44369E-01 rms(prec ) = 0.86894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4517 2.3263 1.0875 1.0875 1.3055 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2828.40018755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99198723 PAW double counting = 5640.20846837 -5578.89594162 entropy T*S EENTRO = 0.03017142 eigenvalues EBANDS = -577.88918082 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25040503 eV energy without entropy = -89.28057645 energy(sigma->0) = -89.26046217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.6746401E-02 (-0.2481607E-02) number of electron 50.0000046 magnetization augmentation part 2.0755314 magnetization Broyden mixing: rms(total) = 0.28557E-01 rms(broyden)= 0.28544E-01 rms(prec ) = 0.56709E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4608 2.2544 2.0627 1.0759 1.0759 0.8352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2834.78430157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27012449 PAW double counting = 5669.11944434 -5607.81752765 entropy T*S EENTRO = 0.02961581 eigenvalues EBANDS = -571.76529198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24365863 eV energy without entropy = -89.27327444 energy(sigma->0) = -89.25353057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2326503E-02 (-0.4268409E-03) number of electron 50.0000046 magnetization augmentation part 2.0756838 magnetization Broyden mixing: rms(total) = 0.13361E-01 rms(broyden)= 0.13359E-01 rms(prec ) = 0.34338E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5265 2.4885 2.4885 1.1605 1.1605 1.0097 0.8516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2837.95743627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33716928 PAW double counting = 5640.94572803 -5579.62530763 entropy T*S EENTRO = 0.02978435 eigenvalues EBANDS = -568.68020085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24598513 eV energy without entropy = -89.27576949 energy(sigma->0) = -89.25591325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.4278080E-02 (-0.3975388E-03) number of electron 50.0000046 magnetization augmentation part 2.0784669 magnetization Broyden mixing: rms(total) = 0.11886E-01 rms(broyden)= 0.11880E-01 rms(prec ) = 0.22954E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4926 2.6488 2.4786 1.1239 1.1239 0.8448 1.1143 1.1143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2840.33082149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37397043 PAW double counting = 5618.58193034 -5557.24197833 entropy T*S EENTRO = 0.02987103 eigenvalues EBANDS = -566.36751314 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25026322 eV energy without entropy = -89.28013424 energy(sigma->0) = -89.26022022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.3362636E-02 (-0.2482777E-03) number of electron 50.0000046 magnetization augmentation part 2.0753319 magnetization Broyden mixing: rms(total) = 0.70951E-02 rms(broyden)= 0.70893E-02 rms(prec ) = 0.14731E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6094 3.3788 2.6031 1.9135 1.0645 1.0645 0.9126 0.9690 0.9690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2842.02709987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41884162 PAW double counting = 5622.51529348 -5561.17758371 entropy T*S EENTRO = 0.02984281 eigenvalues EBANDS = -564.71719813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25362585 eV energy without entropy = -89.28346867 energy(sigma->0) = -89.26357346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.2560216E-02 (-0.9971231E-04) number of electron 50.0000046 magnetization augmentation part 2.0761878 magnetization Broyden mixing: rms(total) = 0.56307E-02 rms(broyden)= 0.56295E-02 rms(prec ) = 0.94265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5975 3.7931 2.5982 2.1291 1.1179 1.1179 0.8937 0.8937 0.9168 0.9168 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2842.94327497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42000059 PAW double counting = 5615.19158891 -5553.84570057 entropy T*S EENTRO = 0.02991621 eigenvalues EBANDS = -563.81299417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25618607 eV energy without entropy = -89.28610228 energy(sigma->0) = -89.26615814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1624272E-02 (-0.5698715E-04) number of electron 50.0000046 magnetization augmentation part 2.0770785 magnetization Broyden mixing: rms(total) = 0.26237E-02 rms(broyden)= 0.26198E-02 rms(prec ) = 0.55417E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7205 4.9726 2.5685 2.2701 1.3204 1.1409 1.1409 0.9188 0.9188 0.9771 0.9771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2843.21391324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42146176 PAW double counting = 5615.91338143 -5554.56783331 entropy T*S EENTRO = 0.02987223 eigenvalues EBANDS = -563.54505716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25781034 eV energy without entropy = -89.28768257 energy(sigma->0) = -89.26776775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 674 total energy-change (2. order) :-0.1725678E-02 (-0.2137600E-04) number of electron 50.0000046 magnetization augmentation part 2.0766355 magnetization Broyden mixing: rms(total) = 0.22117E-02 rms(broyden)= 0.22105E-02 rms(prec ) = 0.36663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7298 5.4342 2.5249 2.5249 1.6035 1.0972 1.0972 0.8689 0.9829 0.9829 0.9558 0.9558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2843.50039083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42300836 PAW double counting = 5618.42565428 -5557.08186996 entropy T*S EENTRO = 0.02982692 eigenvalues EBANDS = -563.26004274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25953602 eV energy without entropy = -89.28936294 energy(sigma->0) = -89.26947833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.8380174E-03 (-0.8499176E-05) number of electron 50.0000046 magnetization augmentation part 2.0767783 magnetization Broyden mixing: rms(total) = 0.90225E-03 rms(broyden)= 0.90173E-03 rms(prec ) = 0.18008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8752 6.5697 3.1303 2.5042 2.0171 1.1403 1.1403 1.2264 0.8849 0.9655 0.9655 0.9789 0.9789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2843.51663595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41898017 PAW double counting = 5619.15897249 -5557.81482602 entropy T*S EENTRO = 0.02982476 eigenvalues EBANDS = -563.24096741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26037403 eV energy without entropy = -89.29019879 energy(sigma->0) = -89.27031562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.4972291E-03 (-0.6140458E-05) number of electron 50.0000046 magnetization augmentation part 2.0769469 magnetization Broyden mixing: rms(total) = 0.96365E-03 rms(broyden)= 0.96319E-03 rms(prec ) = 0.13721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8927 6.8723 3.3708 2.3966 2.3966 1.1786 1.1786 1.1422 0.9034 0.9034 1.1589 1.1589 0.9724 0.9724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2843.47754214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41482214 PAW double counting = 5619.14979894 -5557.80527080 entropy T*S EENTRO = 0.02983185 eigenvalues EBANDS = -563.27678920 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26087126 eV energy without entropy = -89.29070311 energy(sigma->0) = -89.27081521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1704652E-03 (-0.1854389E-05) number of electron 50.0000046 magnetization augmentation part 2.0768197 magnetization Broyden mixing: rms(total) = 0.35257E-03 rms(broyden)= 0.35224E-03 rms(prec ) = 0.56471E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8931 7.1988 3.7062 2.4025 2.4025 1.5830 0.9855 0.9855 1.1481 1.1481 1.1195 1.1195 0.9166 0.9166 0.8709 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2843.48022385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41485045 PAW double counting = 5619.34706925 -5558.00255148 entropy T*S EENTRO = 0.02982975 eigenvalues EBANDS = -563.27429379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26104173 eV energy without entropy = -89.29087148 energy(sigma->0) = -89.27098498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.6527021E-04 (-0.9509959E-06) number of electron 50.0000046 magnetization augmentation part 2.0767407 magnetization Broyden mixing: rms(total) = 0.37845E-03 rms(broyden)= 0.37831E-03 rms(prec ) = 0.51337E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9226 7.4590 4.1278 2.5148 2.5148 1.7279 1.1657 1.1657 1.1265 0.9892 0.9153 0.9153 1.1299 1.1299 0.9783 0.9783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2843.48308981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41559392 PAW double counting = 5619.60793092 -5558.26352725 entropy T*S EENTRO = 0.02982815 eigenvalues EBANDS = -563.27212087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26110700 eV energy without entropy = -89.29093515 energy(sigma->0) = -89.27104972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.3693410E-04 (-0.4092475E-06) number of electron 50.0000046 magnetization augmentation part 2.0767055 magnetization Broyden mixing: rms(total) = 0.19991E-03 rms(broyden)= 0.19984E-03 rms(prec ) = 0.27403E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9794 7.6961 4.6666 2.6526 2.6526 1.9646 1.6656 1.1866 1.1866 0.9873 0.9873 1.1381 1.1381 0.8882 0.8882 0.9859 0.9859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2843.48179685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41578970 PAW double counting = 5619.47231958 -5558.12804291 entropy T*S EENTRO = 0.02982480 eigenvalues EBANDS = -563.27351619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26114393 eV energy without entropy = -89.29096873 energy(sigma->0) = -89.27108553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.1952803E-04 (-0.4104062E-06) number of electron 50.0000046 magnetization augmentation part 2.0767393 magnetization Broyden mixing: rms(total) = 0.23152E-03 rms(broyden)= 0.23139E-03 rms(prec ) = 0.29353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9237 7.7968 4.7565 2.8283 2.3459 2.2491 1.6451 1.0958 1.0958 0.9849 0.9849 1.1064 1.1064 1.0225 1.0225 0.9020 0.9020 0.8588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2843.47612158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41551591 PAW double counting = 5619.11925414 -5557.77491856 entropy T*S EENTRO = 0.02982304 eigenvalues EBANDS = -563.27899436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26116346 eV energy without entropy = -89.29098650 energy(sigma->0) = -89.27110447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2261492E-05 (-0.6161443E-07) number of electron 50.0000046 magnetization augmentation part 2.0767393 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 875.06912675 -Hartree energ DENC = -2843.47688808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41557520 PAW double counting = 5619.15581296 -5557.81146731 entropy T*S EENTRO = 0.02982392 eigenvalues EBANDS = -563.27830036 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26116572 eV energy without entropy = -89.29098965 energy(sigma->0) = -89.27110703 -------------------------------------------------------------------------------------------------------- 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 -79.7017 2 -79.7863 3 -79.8436 4 -79.3577 5 -93.0842 6 -93.1380 7 -93.3189 8 -92.9227 9 -39.7053 10 -39.6736 11 -39.7100 12 -39.6493 13 -39.9089 14 -39.9020 15 -39.1371 16 -39.5735 17 -39.7650 18 -45.0394 E-fermi : -5.7507 XC(G=0): -2.6549 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2787 2.00000 2 -23.9224 2.00000 3 -23.7095 2.00000 4 -23.4027 2.00000 5 -14.3062 2.00000 6 -13.6739 2.00000 7 -12.8188 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-.841E+01 0.214E+02 0.170E+02 0.880E-03 0.146E-02 0.387E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67982 2.41175 4.74784 -0.074660 -0.186304 -0.037630 5.64419 4.70525 3.69393 -0.796201 0.645386 -0.020247 3.31255 3.74016 6.58615 -0.145524 1.384955 0.859916 2.90012 6.46000 6.19214 -3.043963 -6.011473 1.764454 3.28331 2.47324 5.60617 0.019308 -0.780996 -0.618638 6.03034 3.23812 4.33973 -0.055020 0.280038 -0.057004 2.68626 5.12328 7.24773 0.752080 1.622232 -1.867797 5.22266 6.31663 3.79601 -1.010106 0.925974 -0.367485 3.19858 1.24853 6.43798 -0.004931 -0.136548 -0.004886 2.14458 2.57768 4.65808 -0.063735 -0.031197 -0.066628 6.73362 2.45956 3.29587 0.033371 -0.011005 -0.061148 6.87188 3.44836 5.54567 0.041166 0.018954 0.057578 1.23659 4.92423 7.37715 -0.250732 0.062831 0.075355 3.41920 5.35644 8.48340 0.154237 0.061462 0.521905 3.78951 7.13284 3.42221 1.256587 -1.775303 0.595471 5.97990 7.00832 2.77882 0.777783 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3.007 0.009 4.238 5 0.674 0.980 0.328 1.982 6 0.672 0.957 0.308 1.937 7 0.667 0.921 0.277 1.865 8 0.677 0.941 0.191 1.809 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.154 0.001 0.000 0.154 14 0.156 0.001 0.000 0.156 15 0.131 0.000 0.000 0.131 16 0.157 0.001 0.000 0.158 17 0.153 0.001 0.000 0.153 18 0.175 0.009 0.001 0.184 -------------------------------------------------- tot 9.15 15.75 1.13 26.03 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 160.442 User time (sec): 159.618 System time (sec): 0.824 Elapsed time (sec): 160.717 Maximum memory used (kb): 888704. Average memory used (kb): N/A Minor page faults: 168460 Major page faults: 0 Voluntary context switches: 3453