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 23:27:50 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 0.469 0.220 0.484- 5 1.65 6 1.65 2 0.539 0.468 0.406- 6 1.62 8 1.64 3 0.330 0.358 0.675- 7 1.64 5 1.65 4 0.365 0.591 0.554- 7 1.63 8 1.70 5 0.331 0.227 0.574- 9 1.49 10 1.50 1 1.65 3 1.65 6 0.594 0.319 0.443- 11 1.49 12 1.50 2 1.62 1 1.65 7 0.295 0.518 0.682- 14 1.49 13 1.49 4 1.63 3 1.64 8 0.498 0.620 0.451- 17 1.50 16 1.50 2 1.64 4 1.70 9 0.329 0.108 0.663- 5 1.49 10 0.214 0.232 0.481- 5 1.50 11 0.657 0.265 0.320- 6 1.49 12 0.691 0.335 0.556- 6 1.50 13 0.148 0.539 0.677- 7 1.49 14 0.349 0.571 0.810- 7 1.49 15 0.369 0.784 0.425- 18 0.77 16 0.503 0.682 0.315- 8 1.50 17 0.600 0.691 0.535- 8 1.50 18 0.328 0.743 0.476- 15 0.77 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) 0.468778720 0.219584090 0.483869410 0.539342830 0.467934810 0.406467480 0.330164850 0.358028170 0.674640470 0.365297560 0.590935620 0.554157700 0.331098090 0.227138490 0.574321910 0.594149120 0.319481090 0.443254300 0.295245930 0.518094080 0.682437400 0.498064870 0.620153110 0.451323120 0.329002290 0.108301770 0.663459240 0.214096670 0.232292830 0.480550150 0.657322490 0.264844490 0.320289080 0.690699120 0.335315650 0.556461060 0.147636300 0.539009180 0.677277770 0.348984430 0.571082690 0.810418660 0.369038230 0.783657040 0.425469790 0.503474460 0.682445100 0.315237530 0.599518970 0.690937370 0.535294690 0.328171180 0.743282380 0.476128220 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) 0.46877872 0.21958409 0.48386941 0.53934283 0.46793481 0.40646748 0.33016485 0.35802817 0.67464047 0.36529756 0.59093562 0.55415770 0.33109809 0.22713849 0.57432191 0.59414912 0.31948109 0.44325430 0.29524593 0.51809408 0.68243740 0.49806487 0.62015311 0.45132312 0.32900229 0.10830177 0.66345924 0.21409667 0.23229283 0.48055015 0.65732249 0.26484449 0.32028908 0.69069912 0.33531565 0.55646106 0.14763630 0.53900918 0.67727777 0.34898443 0.57108269 0.81041866 0.36903823 0.78365704 0.42546979 0.50347446 0.68244510 0.31523753 0.59951897 0.69093737 0.53529469 0.32817118 0.74328238 0.47612822 position of ions in cartesian coordinates (Angst): 4.68778720 2.19584090 4.83869410 5.39342830 4.67934810 4.06467480 3.30164850 3.58028170 6.74640470 3.65297560 5.90935620 5.54157700 3.31098090 2.27138490 5.74321910 5.94149120 3.19481090 4.43254300 2.95245930 5.18094080 6.82437400 4.98064870 6.20153110 4.51323120 3.29002290 1.08301770 6.63459240 2.14096670 2.32292830 4.80550150 6.57322490 2.64844490 3.20289080 6.90699120 3.35315650 5.56461060 1.47636300 5.39009180 6.77277770 3.48984430 5.71082690 8.10418660 3.69038230 7.83657040 4.25469790 5.03474460 6.82445100 3.15237530 5.99518970 6.90937370 5.35294690 3.28171180 7.43282380 4.76128220 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1339 Maximum index for augmentation-charges 4065 (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) : 0.3757004E+03 (-0.1431105E+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 = 1149.38471492 -Hartree energ DENC = -2939.30267058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63110094 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00010677 eigenvalues EBANDS = -267.73746480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.70039170 eV energy without entropy = 375.70049847 energy(sigma->0) = 375.70042729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3714867E+03 (-0.3591747E+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 = 1149.38471492 -Hartree energ DENC = -2939.30267058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63110094 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00325958 eigenvalues EBANDS = -639.22750725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.21371560 eV energy without entropy = 4.21045602 energy(sigma->0) = 4.21262908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9973332E+02 (-0.9940687E+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 = 1149.38471492 -Hartree energ DENC = -2939.30267058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63110094 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01844046 eigenvalues EBANDS = -738.97600364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.51959990 eV energy without entropy = -95.53804037 energy(sigma->0) = -95.52574672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4559271E+01 (-0.4547955E+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 = 1149.38471492 -Hartree energ DENC = -2939.30267058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63110094 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02252025 eigenvalues EBANDS = -743.53935413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.07887060 eV energy without entropy = -100.10139085 energy(sigma->0) = -100.08637735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9336951E-01 (-0.9333293E-01) number of electron 49.9999999 magnetization augmentation part 2.7007013 magnetization Broyden mixing: rms(total) = 0.22598E+01 rms(broyden)= 0.22589E+01 rms(prec ) = 0.27631E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -2939.30267058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.63110094 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02202576 eigenvalues EBANDS = -743.63222914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17224011 eV energy without entropy = -100.19426586 energy(sigma->0) = -100.17958202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) : 0.8614975E+01 (-0.3073627E+01) number of electron 49.9999999 magnetization augmentation part 2.1334766 magnetization Broyden mixing: rms(total) = 0.11759E+01 rms(broyden)= 0.11755E+01 rms(prec ) = 0.13082E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1892 1.1892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3041.83348698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.34338061 PAW double counting = 3140.64973962 -3079.02679259 entropy T*S EENTRO = 0.02646704 eigenvalues EBANDS = -637.73643929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.55726548 eV energy without entropy = -91.58373252 energy(sigma->0) = -91.56608783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8448322E+00 (-0.1690798E+00) number of electron 50.0000000 magnetization augmentation part 2.0447632 magnetization Broyden mixing: rms(total) = 0.48137E+00 rms(broyden)= 0.48130E+00 rms(prec ) = 0.58681E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2748 1.1146 1.4350 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3068.87077332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.46504978 PAW double counting = 4822.18188333 -4760.67774238 entropy T*S EENTRO = 0.02930060 eigenvalues EBANDS = -611.86001742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.71243329 eV energy without entropy = -90.74173389 energy(sigma->0) = -90.72220016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3848219E+00 (-0.5315204E-01) number of electron 50.0000000 magnetization augmentation part 2.0641067 magnetization Broyden mixing: rms(total) = 0.16507E+00 rms(broyden)= 0.16505E+00 rms(prec ) = 0.22709E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 2.1791 1.1102 1.1102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3085.10777444 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.73410999 PAW double counting = 5573.94825598 -5512.44685361 entropy T*S EENTRO = 0.02821311 eigenvalues EBANDS = -596.50342850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32761135 eV energy without entropy = -90.35582446 energy(sigma->0) = -90.33701572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9049133E-01 (-0.1311230E-01) number of electron 50.0000000 magnetization augmentation part 2.0658545 magnetization Broyden mixing: rms(total) = 0.43435E-01 rms(broyden)= 0.43414E-01 rms(prec ) = 0.88087E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5083 2.3514 1.0882 1.0882 1.5053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3101.50563999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72737891 PAW double counting = 5866.85506594 -5805.40487642 entropy T*S EENTRO = 0.02606295 eigenvalues EBANDS = -580.95497752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23712001 eV energy without entropy = -90.26318296 energy(sigma->0) = -90.24580766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9530112E-02 (-0.3385038E-02) number of electron 50.0000000 magnetization augmentation part 2.0577991 magnetization Broyden mixing: rms(total) = 0.29473E-01 rms(broyden)= 0.29463E-01 rms(prec ) = 0.57008E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5649 2.2942 2.2942 0.9506 1.1429 1.1429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3109.72516615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05139610 PAW double counting = 5879.39326929 -5817.95273036 entropy T*S EENTRO = 0.02681104 eigenvalues EBANDS = -573.04103594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22758990 eV energy without entropy = -90.25440094 energy(sigma->0) = -90.23652691 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3651477E-02 (-0.1199565E-02) number of electron 50.0000000 magnetization augmentation part 2.0636651 magnetization Broyden mixing: rms(total) = 0.17230E-01 rms(broyden)= 0.17213E-01 rms(prec ) = 0.35291E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4918 2.5337 2.1827 1.0439 1.0439 1.0733 1.0733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3112.62234626 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04783862 PAW double counting = 5809.96539388 -5748.48757355 entropy T*S EENTRO = 0.02871951 eigenvalues EBANDS = -570.18313970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23124138 eV energy without entropy = -90.25996089 energy(sigma->0) = -90.24081455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1105033E-02 (-0.2966940E-03) number of electron 50.0000000 magnetization augmentation part 2.0605968 magnetization Broyden mixing: rms(total) = 0.10985E-01 rms(broyden)= 0.10981E-01 rms(prec ) = 0.25280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5918 2.7758 2.7758 1.2473 1.2473 0.9766 1.0600 1.0600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3114.88018906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.13124798 PAW double counting = 5826.64957931 -5765.17546647 entropy T*S EENTRO = 0.02820820 eigenvalues EBANDS = -568.00559249 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23234641 eV energy without entropy = -90.26055461 energy(sigma->0) = -90.24174915 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4535947E-02 (-0.3676225E-03) number of electron 50.0000000 magnetization augmentation part 2.0634099 magnetization Broyden mixing: rms(total) = 0.11804E-01 rms(broyden)= 0.11800E-01 rms(prec ) = 0.18131E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6094 3.2597 2.5070 2.0129 0.9154 1.1082 1.1082 0.9819 0.9819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3116.51373937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.11315851 PAW double counting = 5797.57870978 -5736.08357467 entropy T*S EENTRO = 0.02822163 eigenvalues EBANDS = -566.37952436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23688236 eV energy without entropy = -90.26510399 energy(sigma->0) = -90.24628957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.2418988E-02 (-0.1147251E-03) number of electron 50.0000000 magnetization augmentation part 2.0609830 magnetization Broyden mixing: rms(total) = 0.45474E-02 rms(broyden)= 0.45445E-02 rms(prec ) = 0.91433E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7147 4.3084 2.5338 2.1555 0.9140 1.1538 1.1186 1.1186 1.0648 1.0648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3117.98358716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16663011 PAW double counting = 5817.81591974 -5756.32741455 entropy T*S EENTRO = 0.02847118 eigenvalues EBANDS = -564.95918679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23930135 eV energy without entropy = -90.26777253 energy(sigma->0) = -90.24879174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 754 total energy-change (2. order) :-0.3233409E-02 (-0.7358505E-04) number of electron 50.0000000 magnetization augmentation part 2.0601374 magnetization Broyden mixing: rms(total) = 0.36337E-02 rms(broyden)= 0.36309E-02 rms(prec ) = 0.58432E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8303 5.6159 2.7535 2.1894 1.6491 1.0383 1.0383 1.0896 1.0896 0.9380 0.9010 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3118.55134221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16677876 PAW double counting = 5820.48793513 -5759.00142547 entropy T*S EENTRO = 0.02875371 eigenvalues EBANDS = -564.39310080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24253476 eV energy without entropy = -90.27128847 energy(sigma->0) = -90.25211933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1648422E-02 (-0.1639530E-04) number of electron 50.0000000 magnetization augmentation part 2.0605602 magnetization Broyden mixing: rms(total) = 0.21672E-02 rms(broyden)= 0.21668E-02 rms(prec ) = 0.33875E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7772 5.7894 2.7282 2.4680 1.5400 1.0551 1.0551 1.0421 1.0421 1.0384 1.0384 0.7527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3118.58282073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15775266 PAW double counting = 5817.25158772 -5755.76473943 entropy T*S EENTRO = 0.02862608 eigenvalues EBANDS = -564.35445559 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24418318 eV energy without entropy = -90.27280926 energy(sigma->0) = -90.25372521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.7481973E-03 (-0.9338976E-05) number of electron 50.0000000 magnetization augmentation part 2.0605432 magnetization Broyden mixing: rms(total) = 0.15769E-02 rms(broyden)= 0.15761E-02 rms(prec ) = 0.24486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9064 6.7127 3.1176 2.3094 2.1862 1.0493 1.0493 1.3798 1.0889 1.0889 0.9004 0.9970 0.9970 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3118.65671843 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.16021909 PAW double counting = 5818.47062429 -5756.98433018 entropy T*S EENTRO = 0.02852200 eigenvalues EBANDS = -564.28311427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24493138 eV energy without entropy = -90.27345337 energy(sigma->0) = -90.25443871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.7497648E-03 (-0.1083658E-04) number of electron 50.0000000 magnetization augmentation part 2.0609743 magnetization Broyden mixing: rms(total) = 0.11974E-02 rms(broyden)= 0.11967E-02 rms(prec ) = 0.15986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9018 7.1719 3.5341 2.6370 2.1254 1.3874 1.0452 1.0452 1.0846 1.0846 0.9187 0.8624 0.9136 0.9136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3118.53520375 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15180269 PAW double counting = 5815.39538825 -5753.90835715 entropy T*S EENTRO = 0.02852377 eigenvalues EBANDS = -564.39770107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24568114 eV energy without entropy = -90.27420491 energy(sigma->0) = -90.25518907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1013688E-03 (-0.9040156E-06) number of electron 50.0000000 magnetization augmentation part 2.0609580 magnetization Broyden mixing: rms(total) = 0.80726E-03 rms(broyden)= 0.80717E-03 rms(prec ) = 0.10456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9521 7.4543 3.7899 2.6010 2.3248 1.5674 1.2662 1.2662 1.0721 1.0721 1.0695 1.0695 0.9173 0.9298 0.9298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3118.55996022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15300225 PAW double counting = 5816.14481336 -5754.65811451 entropy T*S EENTRO = 0.02855454 eigenvalues EBANDS = -564.37394405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24578251 eV energy without entropy = -90.27433705 energy(sigma->0) = -90.25530069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 598 total energy-change (2. order) :-0.1211213E-03 (-0.4403443E-05) number of electron 50.0000000 magnetization augmentation part 2.0606877 magnetization Broyden mixing: rms(total) = 0.85672E-03 rms(broyden)= 0.85592E-03 rms(prec ) = 0.11068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9167 7.5336 4.1601 2.6655 2.4061 1.6815 1.0776 1.0776 1.0465 1.0465 1.0737 1.0737 1.0360 1.0360 0.9179 0.9179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3118.56281833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15320767 PAW double counting = 5816.76349047 -5755.27688099 entropy T*S EENTRO = 0.02858394 eigenvalues EBANDS = -564.37135251 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24590363 eV energy without entropy = -90.27448757 energy(sigma->0) = -90.25543161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1663125E-04 (-0.6337427E-06) number of electron 50.0000000 magnetization augmentation part 2.0607815 magnetization Broyden mixing: rms(total) = 0.35200E-03 rms(broyden)= 0.35192E-03 rms(prec ) = 0.45716E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9021 7.7171 4.1863 2.5729 2.4755 1.1630 1.1630 1.6571 1.4661 1.0576 1.0576 1.1072 1.1072 0.9616 0.9616 0.9184 0.8620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3118.53653711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15204218 PAW double counting = 5816.34556974 -5754.85864040 entropy T*S EENTRO = 0.02856450 eigenvalues EBANDS = -564.39678529 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24592026 eV energy without entropy = -90.27448477 energy(sigma->0) = -90.25544176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 400 total energy-change (2. order) :-0.2097897E-04 (-0.9156528E-06) number of electron 50.0000000 magnetization augmentation part 2.0608254 magnetization Broyden mixing: rms(total) = 0.26183E-03 rms(broyden)= 0.26135E-03 rms(prec ) = 0.34002E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9230 7.8110 4.7454 2.6545 2.6545 2.0929 1.5513 1.0696 1.0696 1.0548 1.0548 1.0702 1.0702 1.0451 1.0451 0.9046 0.8988 0.8988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3118.53700923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15223723 PAW double counting = 5816.56901640 -5755.08209551 entropy T*S EENTRO = 0.02855983 eigenvalues EBANDS = -564.39651608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24594124 eV energy without entropy = -90.27450107 energy(sigma->0) = -90.25546118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1231454E-04 (-0.2134061E-06) number of electron 50.0000000 magnetization augmentation part 2.0608161 magnetization Broyden mixing: rms(total) = 0.25680E-03 rms(broyden)= 0.25675E-03 rms(prec ) = 0.32596E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9019 7.9100 4.9267 2.8920 2.6500 2.1503 1.6062 1.0475 1.0475 1.0631 1.0631 1.1092 1.1092 1.0335 1.0335 0.9335 0.9335 0.8735 0.8526 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3118.54011613 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15244900 PAW double counting = 5816.61021493 -5755.12330459 entropy T*S EENTRO = 0.02854920 eigenvalues EBANDS = -564.39361208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24595356 eV energy without entropy = -90.27450275 energy(sigma->0) = -90.25546996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.2133067E-05 (-0.7277496E-07) number of electron 50.0000000 magnetization augmentation part 2.0608161 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1149.38471492 -Hartree energ DENC = -3118.54200640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.15254195 PAW double counting = 5816.64935019 -5755.16245356 entropy T*S EENTRO = 0.02855058 eigenvalues EBANDS = -564.39180457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24595569 eV energy without entropy = -90.27450627 energy(sigma->0) = -90.25547255 -------------------------------------------------------------------------------------------------------- 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 -79.6317 2 -79.6259 3 -79.5473 4 -79.5906 5 -93.0553 6 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.239 2.961 0.005 4.206 2 1.237 2.985 0.005 4.227 3 1.237 2.974 0.005 4.216 4 1.235 2.974 0.005 4.214 5 0.672 0.951 0.300 1.924 6 0.673 0.961 0.310 1.944 7 0.672 0.961 0.313 1.947 8 0.666 0.918 0.290 1.874 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.162 0.001 0.000 0.163 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.151 0.002 0.000 0.153 -------------------------------------------------- tot 9.16 15.69 1.23 26.08 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.908 User time (sec): 162.076 System time (sec): 0.832 Elapsed time (sec): 163.194 Maximum memory used (kb): 889412. Average memory used (kb): N/A Minor page faults: 153890 Major page faults: 0 Voluntary context switches: 3829