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 01:47:50 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 0.472 0.215 0.494- 5 1.64 6 1.64 2 0.562 0.452 0.401- 8 1.64 6 1.64 3 0.327 0.353 0.676- 7 1.65 5 1.65 4 0.370 0.582 0.540- 7 1.64 8 1.65 5 0.335 0.216 0.585- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.604 0.299 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.297 0.515 0.670- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.339 0.101 0.679- 5 1.49 10 0.218 0.211 0.494- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.307 0.556- 6 1.49 13 0.151 0.538 0.657- 7 1.49 14 0.351 0.575 0.795- 7 1.49 15 0.323 0.883 0.415- 18 0.76 16 0.476 0.678 0.330- 8 1.48 17 0.612 0.664 0.535- 8 1.49 18 0.304 0.852 0.482- 15 0.76 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) 0.471874270 0.214559470 0.494145150 0.561575620 0.452131530 0.401124570 0.327131100 0.353301360 0.676201320 0.370038740 0.582409260 0.539814670 0.335314290 0.216264570 0.585477530 0.603533490 0.299457830 0.444618900 0.297080520 0.514957780 0.670447640 0.507824260 0.598908020 0.451100070 0.338914390 0.100958660 0.679084290 0.217968620 0.210542010 0.493860790 0.658905180 0.231592010 0.324961470 0.702148510 0.307108130 0.556098540 0.150955720 0.538324880 0.657110570 0.351422740 0.574651990 0.795272530 0.322908650 0.882780290 0.414890400 0.476335790 0.678009960 0.329973060 0.612024250 0.664336570 0.535204950 0.304130020 0.852223680 0.481671500 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) 0.47187427 0.21455947 0.49414515 0.56157562 0.45213153 0.40112457 0.32713110 0.35330136 0.67620132 0.37003874 0.58240926 0.53981467 0.33531429 0.21626457 0.58547753 0.60353349 0.29945783 0.44461890 0.29708052 0.51495778 0.67044764 0.50782426 0.59890802 0.45110007 0.33891439 0.10095866 0.67908429 0.21796862 0.21054201 0.49386079 0.65890518 0.23159201 0.32496147 0.70214851 0.30710813 0.55609854 0.15095572 0.53832488 0.65711057 0.35142274 0.57465199 0.79527253 0.32290865 0.88278029 0.41489040 0.47633579 0.67800996 0.32997306 0.61202425 0.66433657 0.53520495 0.30413002 0.85222368 0.48167150 position of ions in cartesian coordinates (Angst): 4.71874270 2.14559470 4.94145150 5.61575620 4.52131530 4.01124570 3.27131100 3.53301360 6.76201320 3.70038740 5.82409260 5.39814670 3.35314290 2.16264570 5.85477530 6.03533490 2.99457830 4.44618900 2.97080520 5.14957780 6.70447640 5.07824260 5.98908020 4.51100070 3.38914390 1.00958660 6.79084290 2.17968620 2.10542010 4.93860790 6.58905180 2.31592010 3.24961470 7.02148510 3.07108130 5.56098540 1.50955720 5.38324880 6.57110570 3.51422740 5.74651990 7.95272530 3.22908650 8.82780290 4.14890400 4.76335790 6.78009960 3.29973060 6.12024250 6.64336570 5.35204950 3.04130020 8.52223680 4.81671500 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1341 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) : 0.3747395E+03 (-0.1428133E+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 = 1078.70333866 -Hartree energ DENC = -2869.93151689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09044166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01876094 eigenvalues EBANDS = -266.86636382 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.73947853 eV energy without entropy = 374.72071759 energy(sigma->0) = 374.73322489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3722348E+03 (-0.3598904E+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 = 1078.70333866 -Hartree energ DENC = -2869.93151689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09044166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00380156 eigenvalues EBANDS = -639.08618611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.50469687 eV energy without entropy = 2.50089531 energy(sigma->0) = 2.50342968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9920803E+02 (-0.9887285E+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 = 1078.70333866 -Hartree energ DENC = -2869.93151689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09044166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01447176 eigenvalues EBANDS = -738.30488803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.70333485 eV energy without entropy = -96.71780661 energy(sigma->0) = -96.70815877 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4537306E+01 (-0.4527837E+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 = 1078.70333866 -Hartree energ DENC = -2869.93151689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09044166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01870217 eigenvalues EBANDS = -742.84642430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24064071 eV energy without entropy = -101.25934288 energy(sigma->0) = -101.24687477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8931991E-01 (-0.8928144E-01) number of electron 50.0000049 magnetization augmentation part 2.6997666 magnetization Broyden mixing: rms(total) = 0.22705E+01 rms(broyden)= 0.22697E+01 rms(prec ) = 0.27735E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -2869.93151689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09044166 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01836377 eigenvalues EBANDS = -742.93540581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.32996062 eV energy without entropy = -101.34832439 energy(sigma->0) = -101.33608188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8659986E+01 (-0.3088104E+01) number of electron 50.0000041 magnetization augmentation part 2.1321452 magnetization Broyden mixing: rms(total) = 0.11919E+01 rms(broyden)= 0.11916E+01 rms(prec ) = 0.13241E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1898 1.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -2971.98999056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.92088890 PAW double counting = 3159.13487688 -3097.52833823 entropy T*S EENTRO = 0.01740352 eigenvalues EBANDS = -637.56330501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66997464 eV energy without entropy = -92.68737816 energy(sigma->0) = -92.67577581 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8668456E+00 (-0.1710558E+00) number of electron 50.0000040 magnetization augmentation part 2.0455323 magnetization Broyden mixing: rms(total) = 0.47972E+00 rms(broyden)= 0.47966E+00 rms(prec ) = 0.58371E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2757 1.1136 1.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -2998.48799960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10210956 PAW double counting = 4882.89220213 -4821.41315782 entropy T*S EENTRO = 0.01542160 eigenvalues EBANDS = -612.25019474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80312902 eV energy without entropy = -91.81855062 energy(sigma->0) = -91.80826955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3763659E+00 (-0.5421267E-01) number of electron 50.0000040 magnetization augmentation part 2.0645019 magnetization Broyden mixing: rms(total) = 0.16346E+00 rms(broyden)= 0.16345E+00 rms(prec ) = 0.22290E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1954 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3014.15801697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40141861 PAW double counting = 5653.21473185 -5591.74701288 entropy T*S EENTRO = 0.01420339 eigenvalues EBANDS = -597.49057698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42676313 eV energy without entropy = -91.44096652 energy(sigma->0) = -91.43149759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8284091E-01 (-0.1313985E-01) number of electron 50.0000040 magnetization augmentation part 2.0667457 magnetization Broyden mixing: rms(total) = 0.42363E-01 rms(broyden)= 0.42342E-01 rms(prec ) = 0.85909E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5809 2.4416 1.0967 1.0967 1.6884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3030.01898425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40684365 PAW double counting = 5956.53528161 -5895.12080262 entropy T*S EENTRO = 0.01418676 eigenvalues EBANDS = -582.49893723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34392222 eV energy without entropy = -91.35810898 energy(sigma->0) = -91.34865114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.8861747E-02 (-0.4568402E-02) number of electron 50.0000040 magnetization augmentation part 2.0560765 magnetization Broyden mixing: rms(total) = 0.30365E-01 rms(broyden)= 0.30353E-01 rms(prec ) = 0.53481E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6513 2.4871 2.4871 0.9535 1.1643 1.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3040.01821774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79720232 PAW double counting = 5969.09223639 -5907.69271853 entropy T*S EENTRO = 0.01452743 eigenvalues EBANDS = -572.86658020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33506047 eV energy without entropy = -91.34958790 energy(sigma->0) = -91.33990295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4483142E-02 (-0.1309800E-02) number of electron 50.0000040 magnetization augmentation part 2.0635200 magnetization Broyden mixing: rms(total) = 0.14443E-01 rms(broyden)= 0.14435E-01 rms(prec ) = 0.30059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6644 2.8146 1.9483 1.9483 0.9530 1.1611 1.1611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3041.21604694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70027987 PAW double counting = 5886.81365760 -5825.36582085 entropy T*S EENTRO = 0.01445887 eigenvalues EBANDS = -571.62456202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33954362 eV energy without entropy = -91.35400248 energy(sigma->0) = -91.34436324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.2921719E-02 (-0.2976845E-03) number of electron 50.0000040 magnetization augmentation part 2.0636740 magnetization Broyden mixing: rms(total) = 0.10992E-01 rms(broyden)= 0.10991E-01 rms(prec ) = 0.19259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7785 3.6146 2.5505 1.9969 0.9826 1.0113 1.1468 1.1468 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3044.31244206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80363985 PAW double counting = 5905.24463006 -5843.79486997 entropy T*S EENTRO = 0.01443020 eigenvalues EBANDS = -568.63634328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34246533 eV energy without entropy = -91.35689554 energy(sigma->0) = -91.34727540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.3787678E-02 (-0.1415782E-03) number of electron 50.0000040 magnetization augmentation part 2.0613211 magnetization Broyden mixing: rms(total) = 0.44386E-02 rms(broyden)= 0.44356E-02 rms(prec ) = 0.89298E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8698 4.3923 2.5447 2.1965 1.5048 0.9540 1.0446 1.1607 1.1607 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3045.88685356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81684602 PAW double counting = 5905.34645733 -5843.89747580 entropy T*S EENTRO = 0.01447618 eigenvalues EBANDS = -567.07819303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34625301 eV energy without entropy = -91.36072920 energy(sigma->0) = -91.35107841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3530089E-02 (-0.6869681E-04) number of electron 50.0000040 magnetization augmentation part 2.0608268 magnetization Broyden mixing: rms(total) = 0.36251E-02 rms(broyden)= 0.36227E-02 rms(prec ) = 0.57122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8987 5.4077 2.6505 2.3267 1.4928 0.9169 1.0791 1.0791 1.0677 1.0677 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3046.53804908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82449278 PAW double counting = 5912.38969240 -5850.94188822 entropy T*S EENTRO = 0.01450859 eigenvalues EBANDS = -566.43702943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34978310 eV energy without entropy = -91.36429169 energy(sigma->0) = -91.35461930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1191846E-02 (-0.1275425E-04) number of electron 50.0000040 magnetization augmentation part 2.0604280 magnetization Broyden mixing: rms(total) = 0.34488E-02 rms(broyden)= 0.34484E-02 rms(prec ) = 0.48890E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9847 6.1873 2.7907 2.3489 1.9327 1.2201 1.2201 0.9495 0.9495 1.1241 1.1241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3046.71929869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82897543 PAW double counting = 5913.33797363 -5851.89155666 entropy T*S EENTRO = 0.01449277 eigenvalues EBANDS = -566.26005130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35097495 eV energy without entropy = -91.36546772 energy(sigma->0) = -91.35580587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.1463449E-02 (-0.3903017E-04) number of electron 50.0000040 magnetization augmentation part 2.0615980 magnetization Broyden mixing: rms(total) = 0.21232E-02 rms(broyden)= 0.21205E-02 rms(prec ) = 0.29245E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0250 6.8881 3.2579 2.5546 1.9519 1.1580 1.1580 1.2584 0.9554 0.9554 1.0686 1.0686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3046.56300324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81441726 PAW double counting = 5906.36459811 -5844.91561307 entropy T*S EENTRO = 0.01446392 eigenvalues EBANDS = -566.40579123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35243840 eV energy without entropy = -91.36690232 energy(sigma->0) = -91.35725970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.3214524E-03 (-0.7498779E-05) number of electron 50.0000040 magnetization augmentation part 2.0615553 magnetization Broyden mixing: rms(total) = 0.11866E-02 rms(broyden)= 0.11860E-02 rms(prec ) = 0.15824E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9800 7.0244 3.3846 2.5801 2.1646 1.4859 1.0721 1.0721 1.1268 1.1268 0.9032 0.9096 0.9096 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3046.58053722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81492115 PAW double counting = 5907.67821054 -5846.22980195 entropy T*S EENTRO = 0.01448163 eigenvalues EBANDS = -566.38852386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35275985 eV energy without entropy = -91.36724148 energy(sigma->0) = -91.35758706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.2405678E-03 (-0.3882442E-05) number of electron 50.0000040 magnetization augmentation part 2.0615769 magnetization Broyden mixing: rms(total) = 0.11229E-02 rms(broyden)= 0.11226E-02 rms(prec ) = 0.13929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0251 7.2521 4.0493 2.5835 2.4667 1.7987 1.1579 1.1579 1.0848 1.0848 0.9120 0.9120 0.9337 0.9337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3046.52980518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81230975 PAW double counting = 5906.67463841 -5845.22586988 entropy T*S EENTRO = 0.01448365 eigenvalues EBANDS = -566.43724702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35300042 eV energy without entropy = -91.36748407 energy(sigma->0) = -91.35782830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9399007E-04 (-0.1223171E-05) number of electron 50.0000040 magnetization augmentation part 2.0613786 magnetization Broyden mixing: rms(total) = 0.49355E-03 rms(broyden)= 0.49336E-03 rms(prec ) = 0.64058E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0293 7.6039 4.3299 2.7640 2.4263 1.8695 1.0094 1.0094 0.9497 1.0120 1.0120 1.0988 1.0988 1.1130 1.1130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3046.54313992 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81362423 PAW double counting = 5907.82916272 -5846.38089234 entropy T*S EENTRO = 0.01448416 eigenvalues EBANDS = -566.42482311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35309441 eV energy without entropy = -91.36757856 energy(sigma->0) = -91.35792246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3198265E-04 (-0.8982662E-06) number of electron 50.0000040 magnetization augmentation part 2.0612589 magnetization Broyden mixing: rms(total) = 0.20019E-03 rms(broyden)= 0.19958E-03 rms(prec ) = 0.28252E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0181 7.7477 4.5647 2.6852 2.6852 1.7844 1.6383 0.9828 0.9828 1.1217 1.1217 1.1229 1.1229 0.9317 0.9317 0.8485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3046.55165033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81434522 PAW double counting = 5908.10599552 -5846.65783730 entropy T*S EENTRO = 0.01448007 eigenvalues EBANDS = -566.41694942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35312639 eV energy without entropy = -91.36760645 energy(sigma->0) = -91.35795308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1913762E-04 (-0.3211319E-06) number of electron 50.0000040 magnetization augmentation part 2.0612666 magnetization Broyden mixing: rms(total) = 0.23601E-03 rms(broyden)= 0.23597E-03 rms(prec ) = 0.29849E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0216 7.9076 4.7796 2.7364 2.7364 1.9919 1.8105 1.0160 1.0160 1.1767 1.1767 1.0944 1.0944 0.9321 0.9321 0.9723 0.9723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3046.54676025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81406193 PAW double counting = 5908.15233614 -5846.70412609 entropy T*S EENTRO = 0.01447987 eigenvalues EBANDS = -566.42162697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35314553 eV energy without entropy = -91.36762539 energy(sigma->0) = -91.35797215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.5574876E-05 (-0.8600727E-07) number of electron 50.0000040 magnetization augmentation part 2.0612666 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1078.70333866 -Hartree energ DENC = -3046.54816623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81415538 PAW double counting = 5908.16124916 -5846.71301862 entropy T*S EENTRO = 0.01448057 eigenvalues EBANDS = -566.42034122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35315110 eV energy without entropy = -91.36763167 energy(sigma->0) = -91.35797796 -------------------------------------------------------------------------------------------------------- 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 -79.6817 2 -79.7061 3 -79.7199 4 -79.7301 5 -93.1343 6 -93.1276 7 -93.1530 8 -93.1425 9 -39.6803 10 -39.6475 11 -39.6996 12 -39.6440 13 -39.7023 14 -39.6968 15 -40.3560 16 -39.7028 17 -39.6690 18 -40.3653 E-fermi : -5.7266 XC(G=0): -2.5965 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3223 2.00000 2 -23.7973 2.00000 3 -23.7866 2.00000 4 -23.2387 2.00000 5 -14.2829 2.00000 6 -13.0606 2.00000 7 -13.0265 2.00000 8 -11.0453 2.00000 9 -10.2988 2.00000 10 -9.6721 2.00000 11 -9.4090 2.00000 12 -9.1897 2.00000 13 -9.1448 2.00000 14 -8.9820 2.00000 15 -8.7926 2.00000 16 -8.4872 2.00000 17 -8.1260 2.00000 18 -7.6838 2.00000 19 -7.6097 2.00000 20 -7.1509 2.00000 21 -6.9599 2.00000 22 -6.8315 2.00000 23 -6.2299 2.00215 24 -6.1787 2.00632 25 -5.8893 1.98673 26 0.1921 0.00000 27 0.4011 0.00000 28 0.5026 0.00000 29 0.6004 0.00000 30 0.7525 0.00000 31 1.3043 0.00000 32 1.4079 0.00000 33 1.5096 0.00000 34 1.5246 0.00000 35 1.7716 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3227 2.00000 2 -23.7978 2.00000 3 -23.7870 2.00000 4 -23.2393 2.00000 5 -14.2831 2.00000 6 -13.0610 2.00000 7 -13.0268 2.00000 8 -11.0458 2.00000 9 -10.2972 2.00000 10 -9.6743 2.00000 11 -9.4087 2.00000 12 -9.1909 2.00000 13 -9.1455 2.00000 14 -8.9825 2.00000 15 -8.7926 2.00000 16 -8.4877 2.00000 17 -8.1266 2.00000 18 -7.6844 2.00000 19 -7.6107 2.00000 20 -7.1522 2.00000 21 -6.9608 2.00000 22 -6.8325 2.00000 23 -6.2265 2.00232 24 -6.1786 2.00632 25 -5.8968 2.00382 26 0.3261 0.00000 27 0.3399 0.00000 28 0.5954 0.00000 29 0.6765 0.00000 30 0.7202 0.00000 31 0.9449 0.00000 32 1.4353 0.00000 33 1.4661 0.00000 34 1.6772 0.00000 35 1.7215 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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--------------------------------------------------- free energy TOTEN = -91.3531511016 eV energy without entropy= -91.3676316726 energy(sigma->0) = -91.35797796 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.216 2 1.236 2.976 0.005 4.217 3 1.237 2.971 0.005 4.213 4 1.235 2.975 0.005 4.215 5 0.673 0.956 0.305 1.933 6 0.672 0.958 0.307 1.937 7 0.673 0.958 0.307 1.938 8 0.673 0.957 0.306 1.935 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 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.076 User time (sec): 157.236 System time (sec): 0.840 Elapsed time (sec): 158.286 Maximum memory used (kb): 890696. Average memory used (kb): N/A Minor page faults: 146557 Major page faults: 0 Voluntary context switches: 3635