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 01:22:32 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.470 0.223 0.492- 5 1.64 6 1.64 2 0.562 0.465 0.405- 6 1.63 8 1.63 3 0.325 0.352 0.678- 7 1.64 5 1.64 4 0.371 0.582 0.544- 7 1.65 8 1.65 5 0.331 0.222 0.578- 9 1.48 10 1.48 1 1.64 3 1.64 6 0.600 0.312 0.446- 11 1.48 12 1.49 2 1.63 1 1.64 7 0.298 0.515 0.676- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.504 0.611 0.452- 17 1.48 16 1.48 2 1.63 4 1.65 9 0.327 0.100 0.662- 5 1.48 10 0.216 0.229 0.485- 5 1.48 11 0.658 0.252 0.324- 6 1.48 12 0.697 0.319 0.560- 6 1.49 13 0.152 0.542 0.666- 7 1.49 14 0.356 0.571 0.801- 7 1.49 15 0.350 0.826 0.430- 18 0.75 16 0.483 0.681 0.322- 8 1.48 17 0.602 0.686 0.533- 8 1.48 18 0.309 0.784 0.476- 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) 0.469968150 0.223240360 0.491764260 0.561610460 0.465331810 0.405079070 0.324910150 0.352371820 0.678495520 0.370529990 0.582174560 0.544326400 0.330641530 0.221928670 0.578490140 0.600331150 0.312282280 0.446153380 0.298099510 0.514516730 0.675803910 0.503836130 0.610739130 0.451727590 0.327430570 0.100333310 0.662458100 0.215930670 0.229003320 0.484932760 0.658186190 0.252218670 0.323534060 0.696515230 0.318732010 0.559892940 0.151834890 0.541958900 0.666043620 0.355725420 0.570841150 0.800938830 0.350127530 0.826354730 0.430187720 0.483471770 0.680763890 0.322500000 0.602264880 0.685816910 0.532908090 0.308671910 0.783909680 0.475821550 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) 0.46996815 0.22324036 0.49176426 0.56161046 0.46533181 0.40507907 0.32491015 0.35237182 0.67849552 0.37052999 0.58217456 0.54432640 0.33064153 0.22192867 0.57849014 0.60033115 0.31228228 0.44615338 0.29809951 0.51451673 0.67580391 0.50383613 0.61073913 0.45172759 0.32743057 0.10033331 0.66245810 0.21593067 0.22900332 0.48493276 0.65818619 0.25221867 0.32353406 0.69651523 0.31873201 0.55989294 0.15183489 0.54195890 0.66604362 0.35572542 0.57084115 0.80093883 0.35012753 0.82635473 0.43018772 0.48347177 0.68076389 0.32250000 0.60226488 0.68581691 0.53290809 0.30867191 0.78390968 0.47582155 position of ions in cartesian coordinates (Angst): 4.69968150 2.23240360 4.91764260 5.61610460 4.65331810 4.05079070 3.24910150 3.52371820 6.78495520 3.70529990 5.82174560 5.44326400 3.30641530 2.21928670 5.78490140 6.00331150 3.12282280 4.46153380 2.98099510 5.14516730 6.75803910 5.03836130 6.10739130 4.51727590 3.27430570 1.00333310 6.62458100 2.15930670 2.29003320 4.84932760 6.58186190 2.52218670 3.23534060 6.96515230 3.18732010 5.59892940 1.51834890 5.41958900 6.66043620 3.55725420 5.70841150 8.00938830 3.50127530 8.26354730 4.30187720 4.83471770 6.80763890 3.22500000 6.02264880 6.85816910 5.32908090 3.08671910 7.83909680 4.75821550 -------------------------------------------------------------------------------------------------------- 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 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3776937E+03 (-0.1428499E+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 = 1115.39875245 -Hartree energ DENC = -2904.52511274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37125268 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00211315 eigenvalues EBANDS = -266.27388604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 377.69371119 eV energy without entropy = 377.69582434 energy(sigma->0) = 377.69441557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3742928E+03 (-0.3622909E+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 = 1115.39875245 -Hartree energ DENC = -2904.52511274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37125268 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00578988 eigenvalues EBANDS = -640.57461736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.40088291 eV energy without entropy = 3.39509302 energy(sigma->0) = 3.39895295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9981906E+02 (-0.9948316E+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 = 1115.39875245 -Hartree energ DENC = -2904.52511274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37125268 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01509211 eigenvalues EBANDS = -740.40297473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.41817224 eV energy without entropy = -96.43326435 energy(sigma->0) = -96.42320294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4597328E+01 (-0.4586468E+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 = 1115.39875245 -Hartree energ DENC = -2904.52511274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37125268 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01927074 eigenvalues EBANDS = -745.00448118 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.01550006 eV energy without entropy = -101.03477080 energy(sigma->0) = -101.02192364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9236412E-01 (-0.9232478E-01) number of electron 49.9999963 magnetization augmentation part 2.7032264 magnetization Broyden mixing: rms(total) = 0.22812E+01 rms(broyden)= 0.22803E+01 rms(prec ) = 0.27830E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -2904.52511274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37125268 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01895506 eigenvalues EBANDS = -745.09652963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.10786418 eV energy without entropy = -101.12681924 energy(sigma->0) = -101.11418253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8674386E+01 (-0.3069564E+01) number of electron 49.9999969 magnetization augmentation part 2.1385191 magnetization Broyden mixing: rms(total) = 0.11949E+01 rms(broyden)= 0.11945E+01 rms(prec ) = 0.13275E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1986 1.1986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3006.78902270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.17162721 PAW double counting = 3172.04525351 -3110.44680238 entropy T*S EENTRO = 0.01943085 eigenvalues EBANDS = -639.46786816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.43347803 eV energy without entropy = -92.45290888 energy(sigma->0) = -92.43995498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8796707E+00 (-0.1689026E+00) number of electron 49.9999970 magnetization augmentation part 2.0497506 magnetization Broyden mixing: rms(total) = 0.48155E+00 rms(broyden)= 0.48148E+00 rms(prec ) = 0.58620E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2794 1.1148 1.4440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3034.04608543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.37161120 PAW double counting = 4922.03342887 -4860.57428171 entropy T*S EENTRO = 0.01667608 eigenvalues EBANDS = -613.38905997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.55380730 eV energy without entropy = -91.57048338 energy(sigma->0) = -91.55936600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3828292E+00 (-0.5574568E-01) number of electron 49.9999970 magnetization augmentation part 2.0690069 magnetization Broyden mixing: rms(total) = 0.16325E+00 rms(broyden)= 0.16324E+00 rms(prec ) = 0.22322E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4708 2.1878 1.1123 1.1123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3049.90490564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.66637210 PAW double counting = 5697.13317798 -5635.68705530 entropy T*S EENTRO = 0.01474009 eigenvalues EBANDS = -598.42721100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.17097812 eV energy without entropy = -91.18571821 energy(sigma->0) = -91.17589148 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8414108E-01 (-0.1326682E-01) number of electron 49.9999970 magnetization augmentation part 2.0713166 magnetization Broyden mixing: rms(total) = 0.42630E-01 rms(broyden)= 0.42609E-01 rms(prec ) = 0.86552E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5910 2.4603 1.0980 1.0980 1.7077 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3065.84326386 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66329343 PAW double counting = 6002.26738621 -5940.87554288 entropy T*S EENTRO = 0.01438877 eigenvalues EBANDS = -583.34700238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08683704 eV energy without entropy = -91.10122582 energy(sigma->0) = -91.09163330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.9262011E-02 (-0.4762354E-02) number of electron 49.9999970 magnetization augmentation part 2.0605339 magnetization Broyden mixing: rms(total) = 0.30956E-01 rms(broyden)= 0.30944E-01 rms(prec ) = 0.53667E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6260 2.4540 2.4540 0.9338 1.1442 1.1442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3076.19622206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06990768 PAW double counting = 6018.77597475 -5957.39900396 entropy T*S EENTRO = 0.01433396 eigenvalues EBANDS = -573.37646905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07757503 eV energy without entropy = -91.09190899 energy(sigma->0) = -91.08235302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4473241E-02 (-0.1221497E-02) number of electron 49.9999970 magnetization augmentation part 2.0673500 magnetization Broyden mixing: rms(total) = 0.13359E-01 rms(broyden)= 0.13351E-01 rms(prec ) = 0.29482E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6514 2.8003 2.1848 1.6899 0.9345 1.1496 1.1496 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3077.30066895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97329178 PAW double counting = 5934.66688679 -5873.24306068 entropy T*S EENTRO = 0.01422318 eigenvalues EBANDS = -572.22662404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08204827 eV energy without entropy = -91.09627145 energy(sigma->0) = -91.08678933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3277808E-02 (-0.3606441E-03) number of electron 49.9999970 magnetization augmentation part 2.0695990 magnetization Broyden mixing: rms(total) = 0.14643E-01 rms(broyden)= 0.14641E-01 rms(prec ) = 0.22589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7724 3.5583 2.6756 1.8321 1.0147 1.0414 1.1425 1.1425 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3080.09491079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05242740 PAW double counting = 5945.62387984 -5884.19232987 entropy T*S EENTRO = 0.01417297 eigenvalues EBANDS = -569.52246929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08532608 eV energy without entropy = -91.09949905 energy(sigma->0) = -91.09005041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.3804527E-02 (-0.2726701E-03) number of electron 49.9999970 magnetization augmentation part 2.0651757 magnetization Broyden mixing: rms(total) = 0.56013E-02 rms(broyden)= 0.55943E-02 rms(prec ) = 0.98855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8133 4.3287 2.5524 2.2272 1.1296 1.1296 0.9961 0.9961 1.1464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3081.86525880 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08005534 PAW double counting = 5952.07205678 -5890.64590626 entropy T*S EENTRO = 0.01414721 eigenvalues EBANDS = -567.77812853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08913061 eV energy without entropy = -91.10327782 energy(sigma->0) = -91.09384634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2557774E-02 (-0.6110402E-04) number of electron 49.9999970 magnetization augmentation part 2.0645052 magnetization Broyden mixing: rms(total) = 0.58807E-02 rms(broyden)= 0.58797E-02 rms(prec ) = 0.82001E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9050 5.3328 2.5628 2.5358 1.5224 0.9132 1.0917 1.0917 1.0472 1.0472 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3082.66362435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.10292913 PAW double counting = 5962.94198291 -5901.51755949 entropy T*S EENTRO = 0.01413849 eigenvalues EBANDS = -567.00345873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09168838 eV energy without entropy = -91.10582688 energy(sigma->0) = -91.09640121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2591945E-02 (-0.3222507E-04) number of electron 49.9999970 magnetization augmentation part 2.0650483 magnetization Broyden mixing: rms(total) = 0.33053E-02 rms(broyden)= 0.33049E-02 rms(prec ) = 0.45950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9947 6.3536 2.7904 2.5245 2.0199 1.1142 1.1142 0.9573 0.9573 1.0577 1.0577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3082.82457122 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.09844491 PAW double counting = 5959.16908749 -5897.74543505 entropy T*S EENTRO = 0.01414857 eigenvalues EBANDS = -566.83985868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09428033 eV energy without entropy = -91.10842889 energy(sigma->0) = -91.09899651 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1016923E-02 (-0.3888619E-04) number of electron 49.9999970 magnetization augmentation part 2.0667803 magnetization Broyden mixing: rms(total) = 0.30313E-02 rms(broyden)= 0.30292E-02 rms(prec ) = 0.38867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0221 6.6599 3.1981 2.6044 1.9897 1.1432 1.1432 1.3423 1.1623 1.1623 0.9187 0.9187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3082.59340292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.07990182 PAW double counting = 5951.07972982 -5889.65268098 entropy T*S EENTRO = 0.01414068 eigenvalues EBANDS = -567.05688932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09529725 eV energy without entropy = -91.10943793 energy(sigma->0) = -91.10001081 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.4869045E-03 (-0.1253022E-04) number of electron 49.9999970 magnetization augmentation part 2.0660677 magnetization Broyden mixing: rms(total) = 0.10185E-02 rms(broyden)= 0.10172E-02 rms(prec ) = 0.13438E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0257 7.1239 3.5034 2.5993 2.2755 1.7143 1.1069 1.1069 1.1058 1.1058 0.8997 0.8997 0.8670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3082.66049379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08372810 PAW double counting = 5954.79749078 -5893.37165805 entropy T*S EENTRO = 0.01412816 eigenvalues EBANDS = -566.99288300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09578415 eV energy without entropy = -91.10991231 energy(sigma->0) = -91.10049354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.1671766E-03 (-0.2486211E-05) number of electron 49.9999970 magnetization augmentation part 2.0660031 magnetization Broyden mixing: rms(total) = 0.72418E-03 rms(broyden)= 0.72403E-03 rms(prec ) = 0.93984E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0503 7.4161 4.0097 2.4928 2.4928 1.8900 1.1022 1.1022 1.1425 1.1425 1.0117 1.0117 0.9196 0.9196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3082.61890103 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08183877 PAW double counting = 5954.82819362 -5893.40201377 entropy T*S EENTRO = 0.01413116 eigenvalues EBANDS = -567.03310373 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09595133 eV energy without entropy = -91.11008249 energy(sigma->0) = -91.10066172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.7429345E-04 (-0.1313787E-05) number of electron 49.9999970 magnetization augmentation part 2.0658809 magnetization Broyden mixing: rms(total) = 0.22176E-03 rms(broyden)= 0.22116E-03 rms(prec ) = 0.34510E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0714 7.7149 4.3930 2.6241 2.6241 1.7154 1.7154 1.1156 1.1156 1.1485 1.1485 0.9394 0.9394 0.9029 0.9029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3082.61977838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08238124 PAW double counting = 5955.27496677 -5893.84908043 entropy T*S EENTRO = 0.01413925 eigenvalues EBANDS = -567.03255772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09602562 eV energy without entropy = -91.11016488 energy(sigma->0) = -91.10073871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.4283835E-04 (-0.5677169E-06) number of electron 49.9999970 magnetization augmentation part 2.0659166 magnetization Broyden mixing: rms(total) = 0.21629E-03 rms(broyden)= 0.21622E-03 rms(prec ) = 0.28182E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0576 7.8491 4.6894 2.7610 2.4150 2.0005 2.0005 1.1037 1.1037 1.1466 1.1466 1.0055 1.0055 0.9355 0.9355 0.7660 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3082.60833069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08174692 PAW double counting = 5955.27331310 -5893.84737769 entropy T*S EENTRO = 0.01413854 eigenvalues EBANDS = -567.04346229 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09606846 eV energy without entropy = -91.11020701 energy(sigma->0) = -91.10078131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1198273E-04 (-0.1428001E-06) number of electron 49.9999970 magnetization augmentation part 2.0659418 magnetization Broyden mixing: rms(total) = 0.13607E-03 rms(broyden)= 0.13605E-03 rms(prec ) = 0.16974E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0520 7.8876 4.8627 2.8328 2.5270 2.0039 2.0039 1.1414 1.1414 1.1499 1.1499 1.2203 1.2203 0.9615 0.9615 0.8838 0.8838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3082.61196174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08196742 PAW double counting = 5955.40022917 -5893.97430588 entropy T*S EENTRO = 0.01413638 eigenvalues EBANDS = -567.04004944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09608044 eV energy without entropy = -91.11021682 energy(sigma->0) = -91.10079257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.5898359E-05 (-0.1317177E-06) number of electron 49.9999970 magnetization augmentation part 2.0659418 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1115.39875245 -Hartree energ DENC = -3082.61358816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.08206501 PAW double counting = 5955.36107228 -5893.93517255 entropy T*S EENTRO = 0.01413397 eigenvalues EBANDS = -567.03850054 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.09608634 eV energy without entropy = -91.11022031 energy(sigma->0) = -91.10079767 -------------------------------------------------------------------------------------------------------- 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 -79.6997 2 -79.6342 3 -79.7217 4 -79.7528 5 -93.1281 6 -93.0548 7 -93.1980 8 -93.1379 9 -39.7592 10 -39.6944 11 -39.6128 12 -39.5777 13 -39.7056 14 -39.7060 15 -40.4710 16 -39.6805 17 -39.6986 18 -40.5487 E-fermi : -5.7052 XC(G=0): -2.5780 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3475 2.00000 2 -23.8277 2.00000 3 -23.7802 2.00000 4 -23.2383 2.00000 5 -14.3136 2.00000 6 -13.1077 2.00000 7 -13.0208 2.00000 8 -11.0716 2.00000 9 -10.4498 2.00000 10 -9.8390 2.00000 11 -9.6157 2.00000 12 -9.2861 2.00000 13 -9.1462 2.00000 14 -8.9148 2.00000 15 -8.6333 2.00000 16 -8.5030 2.00000 17 -8.0742 2.00000 18 -7.6345 2.00000 19 -7.5998 2.00000 20 -7.1468 2.00000 21 -6.9630 2.00000 22 -6.7412 2.00000 23 -6.2152 2.00184 24 -6.1649 2.00543 25 -5.8698 1.99148 26 0.1747 0.00000 27 0.3413 0.00000 28 0.4501 0.00000 29 0.6117 0.00000 30 0.8198 0.00000 31 1.3361 0.00000 32 1.4470 0.00000 33 1.4918 0.00000 34 1.5869 0.00000 35 1.7478 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3479 2.00000 2 -23.8282 2.00000 3 -23.7806 2.00000 4 -23.2388 2.00000 5 -14.3138 2.00000 6 -13.1081 2.00000 7 -13.0211 2.00000 8 -11.0722 2.00000 9 -10.4490 2.00000 10 -9.8392 2.00000 11 -9.6170 2.00000 12 -9.2865 2.00000 13 -9.1474 2.00000 14 -8.9149 2.00000 15 -8.6335 2.00000 16 -8.5038 2.00000 17 -8.0746 2.00000 18 -7.6352 2.00000 19 -7.6009 2.00000 20 -7.1478 2.00000 21 -6.9639 2.00000 22 -6.7425 2.00000 23 -6.2162 2.00180 24 -6.1618 2.00578 25 -5.8757 2.00462 26 0.2915 0.00000 27 0.3864 0.00000 28 0.4687 0.00000 29 0.6652 0.00000 30 0.7996 0.00000 31 0.9612 0.00000 32 1.3894 0.00000 33 1.5764 0.00000 34 1.5828 0.00000 35 1.7469 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-205.06792 -0.03178 -0.12867 -0.67708 Local -1479.47194 -3505.34214 -939.18448 100.04593 118.62054 1196.33449 n-local 13.91533 14.86354 15.71819 0.53295 0.15165 0.54931 augment 7.75491 6.92217 7.87709 -0.14158 0.10789 0.77825 Kinetic 752.08309 733.48078 759.31281 -4.18711 4.21345 24.90599 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.1151723 -0.2145264 -3.2024602 -1.5832282 0.3084654 0.5211732 in kB -3.3888811 -0.3437094 -5.1309092 -2.5366123 0.4942163 0.8350119 external PRESSURE = -2.9544999 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.0960863433 eV energy without entropy= -91.1102203134 energy(sigma->0) = -91.10079767 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.975 0.005 4.216 2 1.237 2.985 0.005 4.227 3 1.238 2.971 0.005 4.214 4 1.233 2.979 0.004 4.217 5 0.674 0.962 0.308 1.944 6 0.672 0.962 0.313 1.948 7 0.672 0.953 0.305 1.930 8 0.674 0.960 0.310 1.943 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 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 0.152 14 0.152 0.001 0.000 0.153 15 0.159 0.001 0.000 0.161 16 0.153 0.001 0.000 0.153 17 0.153 0.001 0.000 0.154 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.76 1.25 26.18 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): 158.373 User time (sec): 157.449 System time (sec): 0.924 Elapsed time (sec): 158.910 Maximum memory used (kb): 886148. Average memory used (kb): N/A Minor page faults: 162595 Major page faults: 0 Voluntary context switches: 5496