vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:42:13 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 0.471 0.221 0.490- 6 1.64 5 1.64 2 0.563 0.460 0.402- 6 1.64 8 1.64 3 0.327 0.351 0.678- 7 1.64 5 1.65 4 0.371 0.581 0.545- 7 1.64 8 1.64 5 0.332 0.221 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.307 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.513 0.676- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.506 0.604 0.454- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.329 0.099 0.662- 5 1.48 10 0.217 0.227 0.483- 5 1.49 11 0.663 0.242 0.326- 6 1.48 12 0.699 0.314 0.559- 6 1.49 13 0.153 0.539 0.666- 7 1.49 14 0.357 0.570 0.801- 7 1.49 15 0.333 0.854 0.421- 18 0.75 16 0.474 0.682 0.332- 8 1.48 17 0.609 0.673 0.536- 8 1.49 18 0.302 0.816 0.478- 15 0.75 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) 0.471240160 0.220555440 0.489648090 0.563421510 0.459520100 0.402334700 0.327052860 0.351205030 0.677742290 0.371417810 0.581292130 0.544904500 0.332364900 0.220671170 0.577291790 0.603799010 0.306576720 0.445055410 0.299571360 0.513235420 0.675759100 0.506216860 0.604296150 0.453634100 0.328849840 0.098692110 0.661782920 0.217226170 0.227449190 0.483239500 0.662952660 0.241694980 0.325754510 0.698631840 0.313787180 0.559488080 0.153498990 0.539086830 0.665825680 0.356619190 0.569618940 0.800947650 0.332697860 0.853794510 0.421388090 0.473693060 0.681589910 0.331754790 0.608895700 0.673456390 0.536118440 0.301936380 0.815995770 0.478388320 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) 0.47124016 0.22055544 0.48964809 0.56342151 0.45952010 0.40233470 0.32705286 0.35120503 0.67774229 0.37141781 0.58129213 0.54490450 0.33236490 0.22067117 0.57729179 0.60379901 0.30657672 0.44505541 0.29957136 0.51323542 0.67575910 0.50621686 0.60429615 0.45363410 0.32884984 0.09869211 0.66178292 0.21722617 0.22744919 0.48323950 0.66295266 0.24169498 0.32575451 0.69863184 0.31378718 0.55948808 0.15349899 0.53908683 0.66582568 0.35661919 0.56961894 0.80094765 0.33269786 0.85379451 0.42138809 0.47369306 0.68158991 0.33175479 0.60889570 0.67345639 0.53611844 0.30193638 0.81599577 0.47838832 position of ions in cartesian coordinates (Angst): 4.71240160 2.20555440 4.89648090 5.63421510 4.59520100 4.02334700 3.27052860 3.51205030 6.77742290 3.71417810 5.81292130 5.44904500 3.32364900 2.20671170 5.77291790 6.03799010 3.06576720 4.45055410 2.99571360 5.13235420 6.75759100 5.06216860 6.04296150 4.53634100 3.28849840 0.98692110 6.61782920 2.17226170 2.27449190 4.83239500 6.62952660 2.41694980 3.25754510 6.98631840 3.13787180 5.59488080 1.53498990 5.39086830 6.65825680 3.56619190 5.69618940 8.00947650 3.32697860 8.53794510 4.21388090 4.73693060 6.81589910 3.31754790 6.08895700 6.73456390 5.36118440 3.01936380 8.15995770 4.78388320 -------------------------------------------------------------------------------------------------------- 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 1338 Maximum index for augmentation-charges 4064 (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) : 0.3761200E+03 (-0.1428424E+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 = 1096.15722245 -Hartree energ DENC = -2886.30474121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21149210 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00602875 eigenvalues EBANDS = -266.67482434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 376.11999574 eV energy without entropy = 376.11396700 energy(sigma->0) = 376.11798616 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3726410E+03 (-0.3596376E+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 = 1096.15722245 -Hartree energ DENC = -2886.30474121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21149210 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00471760 eigenvalues EBANDS = -639.31454464 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.47896429 eV energy without entropy = 3.47424669 energy(sigma->0) = 3.47739176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1002700E+03 (-0.9993087E+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 = 1096.15722245 -Hartree energ DENC = -2886.30474121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21149210 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01531540 eigenvalues EBANDS = -739.59515040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.79104367 eV energy without entropy = -96.80635906 energy(sigma->0) = -96.79614880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4407633E+01 (-0.4397396E+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 = 1096.15722245 -Hartree energ DENC = -2886.30474121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21149210 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01989207 eigenvalues EBANDS = -744.00736042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.19867701 eV energy without entropy = -101.21856908 energy(sigma->0) = -101.20530770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8696468E-01 (-0.8692946E-01) number of electron 50.0000134 magnetization augmentation part 2.7005947 magnetization Broyden mixing: rms(total) = 0.22774E+01 rms(broyden)= 0.22765E+01 rms(prec ) = 0.27795E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -2886.30474121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.21149210 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01950431 eigenvalues EBANDS = -744.09393734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28564169 eV energy without entropy = -101.30514600 energy(sigma->0) = -101.29214313 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8664824E+01 (-0.3080146E+01) number of electron 50.0000112 magnetization augmentation part 2.1339664 magnetization Broyden mixing: rms(total) = 0.11936E+01 rms(broyden)= 0.11933E+01 rms(prec ) = 0.13262E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1952 1.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -2988.38856755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.03283138 PAW double counting = 3167.86220031 -3106.25919656 entropy T*S EENTRO = 0.01945597 eigenvalues EBANDS = -638.67991534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62081813 eV energy without entropy = -92.64027410 energy(sigma->0) = -92.62730345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8745824E+00 (-0.1716134E+00) number of electron 50.0000110 magnetization augmentation part 2.0464334 magnetization Broyden mixing: rms(total) = 0.48060E+00 rms(broyden)= 0.48053E+00 rms(prec ) = 0.58482E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 1.1155 1.4416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3015.27960321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.22914087 PAW double counting = 4907.82092028 -4846.35098120 entropy T*S EENTRO = 0.01671278 eigenvalues EBANDS = -612.97479893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.74623576 eV energy without entropy = -91.76294854 energy(sigma->0) = -91.75180669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3790353E+00 (-0.5522331E-01) number of electron 50.0000111 magnetization augmentation part 2.0658528 magnetization Broyden mixing: rms(total) = 0.16302E+00 rms(broyden)= 0.16300E+00 rms(prec ) = 0.22254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1943 1.1115 1.1115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3030.99230588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52605240 PAW double counting = 5681.63878851 -5620.18098689 entropy T*S EENTRO = 0.01495506 eigenvalues EBANDS = -598.16607735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36720050 eV energy without entropy = -91.38215556 energy(sigma->0) = -91.37218552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8294054E-01 (-0.1317148E-01) number of electron 50.0000111 magnetization augmentation part 2.0682157 magnetization Broyden mixing: rms(total) = 0.42451E-01 rms(broyden)= 0.42429E-01 rms(prec ) = 0.86115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5940 2.4576 1.0985 1.0985 1.7214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3046.84349322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52683420 PAW double counting = 5989.24506049 -5927.84112499 entropy T*S EENTRO = 0.01483727 eigenvalues EBANDS = -583.17874735 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28425996 eV energy without entropy = -91.29909722 energy(sigma->0) = -91.28920571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.8947404E-02 (-0.4732265E-02) number of electron 50.0000110 magnetization augmentation part 2.0573528 magnetization Broyden mixing: rms(total) = 0.30822E-01 rms(broyden)= 0.30809E-01 rms(prec ) = 0.53581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6533 2.4955 2.4955 0.9507 1.1624 1.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3057.09045054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92788851 PAW double counting = 6003.30489161 -5941.91682125 entropy T*S EENTRO = 0.01518201 eigenvalues EBANDS = -573.30837654 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27531255 eV energy without entropy = -91.29049456 energy(sigma->0) = -91.28037322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4627751E-02 (-0.1403792E-02) number of electron 50.0000111 magnetization augmentation part 2.0650233 magnetization Broyden mixing: rms(total) = 0.15156E-01 rms(broyden)= 0.15148E-01 rms(prec ) = 0.30230E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6673 2.8102 1.9640 1.9640 0.9489 1.1584 1.1584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3058.18544095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82266952 PAW double counting = 5916.21661509 -5854.77911160 entropy T*S EENTRO = 0.01509440 eigenvalues EBANDS = -572.16214040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27994030 eV energy without entropy = -91.29503470 energy(sigma->0) = -91.28497177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.2856650E-02 (-0.3024009E-03) number of electron 50.0000111 magnetization augmentation part 2.0655613 magnetization Broyden mixing: rms(total) = 0.12067E-01 rms(broyden)= 0.12066E-01 rms(prec ) = 0.20108E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7864 3.6460 2.5826 1.9658 0.9899 1.0293 1.1457 1.1457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3061.17433591 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92314575 PAW double counting = 5936.38656954 -5874.94672748 entropy T*S EENTRO = 0.01505333 eigenvalues EBANDS = -569.27887583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28279695 eV energy without entropy = -91.29785028 energy(sigma->0) = -91.28781473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 722 total energy-change (2. order) :-0.3697164E-02 (-0.1688421E-03) number of electron 50.0000111 magnetization augmentation part 2.0626932 magnetization Broyden mixing: rms(total) = 0.45408E-02 rms(broyden)= 0.45367E-02 rms(prec ) = 0.89834E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8472 4.3629 2.5425 2.1569 1.3803 0.9472 1.0575 1.1652 1.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3062.81223742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94169691 PAW double counting = 5938.78581091 -5877.34812741 entropy T*S EENTRO = 0.01509700 eigenvalues EBANDS = -567.66110776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28649412 eV energy without entropy = -91.30159112 energy(sigma->0) = -91.29152645 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3257112E-02 (-0.5894812E-04) number of electron 50.0000111 magnetization augmentation part 2.0622055 magnetization Broyden mixing: rms(total) = 0.36421E-02 rms(broyden)= 0.36400E-02 rms(prec ) = 0.57998E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9229 5.4636 2.6743 2.3834 1.5373 0.9132 1.0936 1.0936 1.0738 1.0738 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3063.45054367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95068182 PAW double counting = 5945.59198081 -5884.15535607 entropy T*S EENTRO = 0.01512518 eigenvalues EBANDS = -567.03401295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28975123 eV energy without entropy = -91.30487641 energy(sigma->0) = -91.29479295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1695649E-02 (-0.1842121E-04) number of electron 50.0000111 magnetization augmentation part 2.0616280 magnetization Broyden mixing: rms(total) = 0.39973E-02 rms(broyden)= 0.39968E-02 rms(prec ) = 0.53632E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9779 6.1470 2.7785 2.3991 1.9335 1.1982 1.1982 0.9545 0.9545 1.1077 1.1077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3063.71767534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.95725836 PAW double counting = 5947.47760400 -5886.04315940 entropy T*S EENTRO = 0.01511652 eigenvalues EBANDS = -566.77296467 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29144688 eV energy without entropy = -91.30656340 energy(sigma->0) = -91.29648572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1269638E-02 (-0.3823066E-04) number of electron 50.0000111 magnetization augmentation part 2.0630144 magnetization Broyden mixing: rms(total) = 0.19984E-02 rms(broyden)= 0.19955E-02 rms(prec ) = 0.27564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0048 6.8538 3.2166 2.5372 1.9551 1.1570 1.1570 1.1880 0.9509 0.9646 1.0366 1.0366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3063.50526544 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93981360 PAW double counting = 5938.43317744 -5876.99520199 entropy T*S EENTRO = 0.01508565 eigenvalues EBANDS = -566.97269943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29271651 eV energy without entropy = -91.30780217 energy(sigma->0) = -91.29774506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3147094E-03 (-0.5976452E-05) number of electron 50.0000111 magnetization augmentation part 2.0630518 magnetization Broyden mixing: rms(total) = 0.13845E-02 rms(broyden)= 0.13841E-02 rms(prec ) = 0.18004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9878 7.0082 3.3880 2.6101 2.1408 1.5698 1.1077 1.1077 1.1241 1.1241 0.8907 0.8907 0.8919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3063.51582971 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94018746 PAW double counting = 5939.75822070 -5878.32079921 entropy T*S EENTRO = 0.01510190 eigenvalues EBANDS = -566.96228601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29303122 eV energy without entropy = -91.30813312 energy(sigma->0) = -91.29806519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2699575E-03 (-0.4946302E-05) number of electron 50.0000111 magnetization augmentation part 2.0629800 magnetization Broyden mixing: rms(total) = 0.12851E-02 rms(broyden)= 0.12847E-02 rms(prec ) = 0.15827E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0215 7.3049 4.0690 2.5189 2.5189 1.8280 1.1524 1.1524 1.0664 1.0664 0.9144 0.9144 0.8864 0.8864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3063.47461473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93827080 PAW double counting = 5939.41842801 -5877.98084650 entropy T*S EENTRO = 0.01510529 eigenvalues EBANDS = -567.00201770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29330118 eV energy without entropy = -91.30840647 energy(sigma->0) = -91.29833628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7746434E-04 (-0.9576308E-06) number of electron 50.0000111 magnetization augmentation part 2.0627847 magnetization Broyden mixing: rms(total) = 0.60248E-03 rms(broyden)= 0.60233E-03 rms(prec ) = 0.77343E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0148 7.5557 4.2628 2.7310 2.3290 1.9180 1.0131 1.0131 1.1721 1.1721 1.1145 1.1145 0.9456 0.9332 0.9332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3063.48198016 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93915653 PAW double counting = 5940.41943306 -5878.98229898 entropy T*S EENTRO = 0.01510263 eigenvalues EBANDS = -566.99516539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29337865 eV energy without entropy = -91.30848128 energy(sigma->0) = -91.29841286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.3407423E-04 (-0.1405873E-05) number of electron 50.0000111 magnetization augmentation part 2.0626815 magnetization Broyden mixing: rms(total) = 0.27953E-03 rms(broyden)= 0.27868E-03 rms(prec ) = 0.37861E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0160 7.7859 4.5698 2.6769 2.6769 1.7070 1.7070 0.9691 0.9691 1.1269 1.1269 1.1141 1.1141 0.9260 0.9260 0.8451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3063.49706875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94015666 PAW double counting = 5940.80393363 -5879.36695475 entropy T*S EENTRO = 0.01509881 eigenvalues EBANDS = -566.98095198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29341272 eV energy without entropy = -91.30851153 energy(sigma->0) = -91.29844566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1984124E-04 (-0.3550563E-06) number of electron 50.0000111 magnetization augmentation part 2.0626836 magnetization Broyden mixing: rms(total) = 0.31914E-03 rms(broyden)= 0.31910E-03 rms(prec ) = 0.40214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9903 7.8681 4.7316 2.7281 2.6300 1.8473 1.8473 0.9895 0.9895 1.1796 1.1796 1.1041 1.1041 0.9420 0.9420 0.8812 0.8812 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3063.48918186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93971052 PAW double counting = 5940.83235928 -5879.39537400 entropy T*S EENTRO = 0.01509907 eigenvalues EBANDS = -566.98841923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29343256 eV energy without entropy = -91.30853163 energy(sigma->0) = -91.29846559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.5916638E-05 (-0.8608061E-07) number of electron 50.0000111 magnetization augmentation part 2.0626836 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1096.15722245 -Hartree energ DENC = -3063.49020878 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93978787 PAW double counting = 5940.91871619 -5879.48173379 entropy T*S EENTRO = 0.01509967 eigenvalues EBANDS = -566.98747328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29343848 eV energy without entropy = -91.30853815 energy(sigma->0) = -91.29847170 -------------------------------------------------------------------------------------------------------- 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 -79.6977 2 -79.6835 3 -79.7118 4 -79.7643 5 -93.1407 6 -93.1033 7 -93.1600 8 -93.1304 9 -39.7107 10 -39.6658 11 -39.6938 12 -39.6403 13 -39.6987 14 -39.7045 15 -40.3920 16 -39.6998 17 -39.6764 18 -40.4151 E-fermi : -5.7402 XC(G=0): -2.5861 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3459 2.00000 2 -23.8139 2.00000 3 -23.8018 2.00000 4 -23.2487 2.00000 5 -14.2907 2.00000 6 -13.0979 2.00000 7 -13.0007 2.00000 8 -11.0527 2.00000 9 -10.3306 2.00000 10 -9.7283 2.00000 11 -9.5351 2.00000 12 -9.2494 2.00000 13 -9.1666 2.00000 14 -8.9256 2.00000 15 -8.7434 2.00000 16 -8.4909 2.00000 17 -8.0940 2.00000 18 -7.6844 2.00000 19 -7.6325 2.00000 20 -7.1598 2.00000 21 -6.9537 2.00000 22 -6.8214 2.00000 23 -6.2212 2.00350 24 -6.1867 2.00703 25 -5.9031 1.98737 26 0.1939 0.00000 27 0.3900 0.00000 28 0.4797 0.00000 29 0.6071 0.00000 30 0.7725 0.00000 31 1.3102 0.00000 32 1.4212 0.00000 33 1.5148 0.00000 34 1.5442 0.00000 35 1.7558 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3464 2.00000 2 -23.8143 2.00000 3 -23.8023 2.00000 4 -23.2493 2.00000 5 -14.2909 2.00000 6 -13.0984 2.00000 7 -13.0009 2.00000 8 -11.0534 2.00000 9 -10.3291 2.00000 10 -9.7301 2.00000 11 -9.5353 2.00000 12 -9.2499 2.00000 13 -9.1678 2.00000 14 -8.9260 2.00000 15 -8.7436 2.00000 16 -8.4915 2.00000 17 -8.0945 2.00000 18 -7.6850 2.00000 19 -7.6336 2.00000 20 -7.1609 2.00000 21 -6.9546 2.00000 22 -6.8226 2.00000 23 -6.2197 2.00362 24 -6.1854 2.00721 25 -5.9099 2.00281 26 0.3113 0.00000 27 0.3690 0.00000 28 0.5685 0.00000 29 0.6605 0.00000 30 0.7506 0.00000 31 0.9678 0.00000 32 1.3788 0.00000 33 1.4938 0.00000 34 1.6760 0.00000 35 1.7223 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.349E+02 0.190E+03 0.649E+02 0.361E+02 -.207E+03 -.734E+02 -.122E+01 0.166E+02 0.853E+01 -.366E-04 0.274E-03 0.281E-03 -.125E+03 -.447E+02 0.167E+03 0.128E+03 0.463E+02 -.186E+03 -.313E+01 -.158E+01 0.189E+02 0.151E-03 0.286E-03 -.653E-03 0.729E+02 0.652E+02 -.195E+03 -.686E+02 -.717E+02 0.215E+03 -.437E+01 0.640E+01 -.198E+02 -.222E-04 -.758E-04 0.636E-03 0.926E+02 -.152E+03 0.113E+02 -.105E+03 0.160E+03 -.192E+02 0.122E+02 -.851E+01 0.788E+01 -.122E-03 0.192E-03 -.274E-04 0.117E+03 0.141E+03 -.121E+02 -.120E+03 -.143E+03 0.119E+02 0.271E+01 0.199E+01 0.278E+00 -.802E-03 0.361E-03 0.920E-03 -.169E+03 0.795E+02 0.382E+02 0.173E+03 -.802E+02 -.381E+02 -.330E+01 0.605E+00 -.143E+00 0.574E-03 0.110E-02 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2.20671 5.77292 -0.003293 0.023585 0.021971 6.03799 3.06577 4.45055 0.024977 -0.045289 0.011364 2.99571 5.13235 6.75759 -0.033744 0.004174 0.057382 5.06217 6.04296 4.53634 0.041616 -0.038892 0.000381 3.28850 0.98692 6.61783 0.015892 -0.003766 -0.008499 2.17226 2.27449 4.83240 -0.018349 -0.039117 -0.032433 6.62953 2.41695 3.25755 0.018920 -0.064569 -0.008545 6.98632 3.13787 5.59488 0.050962 -0.061831 0.039613 1.53499 5.39087 6.65826 -0.006091 0.018327 -0.031769 3.56619 5.69619 8.00948 0.025744 0.000800 -0.004197 3.32698 8.53795 4.21388 -0.044437 0.125417 -0.013612 4.73693 6.81590 3.31755 -0.074473 0.005559 -0.007747 6.08896 6.73456 5.36118 0.041858 0.011204 0.043849 3.01936 8.15996 4.78388 -0.062494 0.083660 0.019150 ----------------------------------------------------------------------------------- total drift: -0.011710 -0.013596 0.008440 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2934384781 eV energy without entropy= -91.3085381512 energy(sigma->0) = -91.29847170 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.976 0.005 4.216 2 1.236 2.978 0.005 4.219 3 1.238 2.970 0.005 4.213 4 1.234 2.979 0.005 4.218 5 0.673 0.957 0.305 1.934 6 0.673 0.961 0.310 1.943 7 0.673 0.959 0.308 1.940 8 0.673 0.960 0.308 1.941 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.75 1.25 26.17 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): 157.947 User time (sec): 157.171 System time (sec): 0.776 Elapsed time (sec): 158.098 Maximum memory used (kb): 892272. Average memory used (kb): N/A Minor page faults: 140699 Major page faults: 0 Voluntary context switches: 2163