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 05:15:41 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.228 0.493- 6 1.64 5 1.64 2 0.590 0.458 0.413- 8 1.64 6 1.64 3 0.314 0.348 0.679- 5 1.65 7 1.65 4 0.377 0.568 0.538- 7 1.64 8 1.64 5 0.330 0.220 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.612 0.299 0.450- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.301 0.512 0.672- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.513 0.598 0.450- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.331 0.097 0.659- 5 1.48 10 0.218 0.221 0.478- 5 1.49 11 0.664 0.231 0.329- 6 1.48 12 0.708 0.291 0.563- 6 1.49 13 0.157 0.550 0.662- 7 1.49 14 0.363 0.568 0.794- 7 1.49 15 0.314 0.898 0.470- 18 0.75 16 0.471 0.662 0.323- 8 1.48 17 0.605 0.685 0.528- 8 1.49 18 0.272 0.838 0.453- 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) 0.471093910 0.227810150 0.493259370 0.589525260 0.457824580 0.412895340 0.313640900 0.348006770 0.679410120 0.377319860 0.568375380 0.538173970 0.329984240 0.220385950 0.576601810 0.612033240 0.299414890 0.450032730 0.300598880 0.512081040 0.671814780 0.512605280 0.597789620 0.449850960 0.331063670 0.097397990 0.659284530 0.218335930 0.221363840 0.477969170 0.663552340 0.231220930 0.328679300 0.708079730 0.290515650 0.563444960 0.157230690 0.550010080 0.661907040 0.363381170 0.567929280 0.794290190 0.314480310 0.897858550 0.469669390 0.470536480 0.661842360 0.323231910 0.604755700 0.684674750 0.527631810 0.271868660 0.838016050 0.452910430 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) 0.47109391 0.22781015 0.49325937 0.58952526 0.45782458 0.41289534 0.31364090 0.34800677 0.67941012 0.37731986 0.56837538 0.53817397 0.32998424 0.22038595 0.57660181 0.61203324 0.29941489 0.45003273 0.30059888 0.51208104 0.67181478 0.51260528 0.59778962 0.44985096 0.33106367 0.09739799 0.65928453 0.21833593 0.22136384 0.47796917 0.66355234 0.23122093 0.32867930 0.70807973 0.29051565 0.56344496 0.15723069 0.55001008 0.66190704 0.36338117 0.56792928 0.79429019 0.31448031 0.89785855 0.46966939 0.47053648 0.66184236 0.32323191 0.60475570 0.68467475 0.52763181 0.27186866 0.83801605 0.45291043 position of ions in cartesian coordinates (Angst): 4.71093910 2.27810150 4.93259370 5.89525260 4.57824580 4.12895340 3.13640900 3.48006770 6.79410120 3.77319860 5.68375380 5.38173970 3.29984240 2.20385950 5.76601810 6.12033240 2.99414890 4.50032730 3.00598880 5.12081040 6.71814780 5.12605280 5.97789620 4.49850960 3.31063670 0.97397990 6.59284530 2.18335930 2.21363840 4.77969170 6.63552340 2.31220930 3.28679300 7.08079730 2.90515650 5.63444960 1.57230690 5.50010080 6.61907040 3.63381170 5.67929280 7.94290190 3.14480310 8.97858550 4.69669390 4.70536480 6.61842360 3.23231910 6.04755700 6.84674750 5.27631810 2.71868660 8.38016050 4.52910430 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1349 Maximum index for augmentation-charges 4057 (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) : 0.3743761E+03 (-0.1428371E+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 = 1074.70435825 -Hartree energ DENC = -2865.37694230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09535019 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00844602 eigenvalues EBANDS = -267.77993386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.37609628 eV energy without entropy = 374.36765026 energy(sigma->0) = 374.37328094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3707863E+03 (-0.3585327E+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 = 1074.70435825 -Hartree energ DENC = -2865.37694230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09535019 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00171995 eigenvalues EBANDS = -638.55955162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.58975246 eV energy without entropy = 3.58803251 energy(sigma->0) = 3.58917914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1002674E+03 (-0.9996353E+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 = 1074.70435825 -Hartree energ DENC = -2865.37694230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09535019 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01443935 eigenvalues EBANDS = -738.83969269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.67766922 eV energy without entropy = -96.69210857 energy(sigma->0) = -96.68248234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4594369E+01 (-0.4582130E+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 = 1074.70435825 -Hartree energ DENC = -2865.37694230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09535019 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01797835 eigenvalues EBANDS = -743.43760092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27203845 eV energy without entropy = -101.29001680 energy(sigma->0) = -101.27803123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.9019984E-01 (-0.9014467E-01) number of electron 50.0000097 magnetization augmentation part 2.7037201 magnetization Broyden mixing: rms(total) = 0.22766E+01 rms(broyden)= 0.22757E+01 rms(prec ) = 0.27795E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -2865.37694230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09535019 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01763187 eigenvalues EBANDS = -743.52745428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.36223829 eV energy without entropy = -101.37987016 energy(sigma->0) = -101.36811558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8698310E+01 (-0.3092737E+01) number of electron 50.0000085 magnetization augmentation part 2.1361207 magnetization Broyden mixing: rms(total) = 0.11916E+01 rms(broyden)= 0.11913E+01 rms(prec ) = 0.13240E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1937 1.1937 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -2967.49867866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94611409 PAW double counting = 3165.76065829 -3104.16087755 entropy T*S EENTRO = 0.02040163 eigenvalues EBANDS = -638.07105581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.66392855 eV energy without entropy = -92.68433018 energy(sigma->0) = -92.67072910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8735875E+00 (-0.1730478E+00) number of electron 50.0000084 magnetization augmentation part 2.0494542 magnetization Broyden mixing: rms(total) = 0.47968E+00 rms(broyden)= 0.47961E+00 rms(prec ) = 0.58305E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2797 1.1162 1.4433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -2994.19649761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14868102 PAW double counting = 4897.97590816 -4836.50876606 entropy T*S EENTRO = 0.01720519 eigenvalues EBANDS = -612.56638121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79034106 eV energy without entropy = -91.80754626 energy(sigma->0) = -91.79607613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3755202E+00 (-0.5444916E-01) number of electron 50.0000085 magnetization augmentation part 2.0682045 magnetization Broyden mixing: rms(total) = 0.16170E+00 rms(broyden)= 0.16169E+00 rms(prec ) = 0.22014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1927 1.1130 1.1130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3009.81021295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.45553006 PAW double counting = 5675.37498798 -5613.92117684 entropy T*S EENTRO = 0.01496174 eigenvalues EBANDS = -597.86842025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41482082 eV energy without entropy = -91.42978256 energy(sigma->0) = -91.41980806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8000729E-01 (-0.1311295E-01) number of electron 50.0000084 magnetization augmentation part 2.0707585 magnetization Broyden mixing: rms(total) = 0.41980E-01 rms(broyden)= 0.41960E-01 rms(prec ) = 0.84313E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5763 2.4339 1.0999 1.0999 1.6714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3025.42087205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45333825 PAW double counting = 5975.67019610 -5914.26954963 entropy T*S EENTRO = 0.01483186 eigenvalues EBANDS = -583.12226749 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33481352 eV energy without entropy = -91.34964538 energy(sigma->0) = -91.33975748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.8038047E-02 (-0.4425683E-02) number of electron 50.0000084 magnetization augmentation part 2.0600984 magnetization Broyden mixing: rms(total) = 0.30120E-01 rms(broyden)= 0.30108E-01 rms(prec ) = 0.52496E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6577 2.5007 2.5007 0.9529 1.1672 1.1672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3035.25534183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84324432 PAW double counting = 5990.65142527 -5929.26623630 entropy T*S EENTRO = 0.01525965 eigenvalues EBANDS = -573.65463604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32677548 eV energy without entropy = -91.34203513 energy(sigma->0) = -91.33186203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4742220E-02 (-0.1305615E-02) number of electron 50.0000084 magnetization augmentation part 2.0673208 magnetization Broyden mixing: rms(total) = 0.14313E-01 rms(broyden)= 0.14305E-01 rms(prec ) = 0.29220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6684 2.8207 1.9606 1.9606 0.9482 1.1602 1.1602 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3036.45372785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74841725 PAW double counting = 5908.48760821 -5847.05506169 entropy T*S EENTRO = 0.01521429 eigenvalues EBANDS = -572.41347736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33151770 eV energy without entropy = -91.34673199 energy(sigma->0) = -91.33658913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.2999693E-02 (-0.2762671E-03) number of electron 50.0000084 magnetization augmentation part 2.0674462 magnetization Broyden mixing: rms(total) = 0.10325E-01 rms(broyden)= 0.10324E-01 rms(prec ) = 0.18510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7824 3.5968 2.4767 2.1440 1.1592 1.1592 0.9522 0.9889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3039.40811164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85235043 PAW double counting = 5930.01202515 -5868.57809927 entropy T*S EENTRO = 0.01521490 eigenvalues EBANDS = -569.56740640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33451739 eV energy without entropy = -91.34973229 energy(sigma->0) = -91.33958902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3427638E-02 (-0.1610395E-03) number of electron 50.0000084 magnetization augmentation part 2.0650182 magnetization Broyden mixing: rms(total) = 0.44804E-02 rms(broyden)= 0.44769E-02 rms(prec ) = 0.88583E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8211 3.9762 2.3387 2.3387 1.4873 0.9470 1.1182 1.1814 1.1814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3041.06413275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87101453 PAW double counting = 5929.45511343 -5868.02216199 entropy T*S EENTRO = 0.01527501 eigenvalues EBANDS = -567.93256269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33794503 eV energy without entropy = -91.35322004 energy(sigma->0) = -91.34303670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.3634134E-02 (-0.9695058E-04) number of electron 50.0000084 magnetization augmentation part 2.0658812 magnetization Broyden mixing: rms(total) = 0.40538E-02 rms(broyden)= 0.40513E-02 rms(prec ) = 0.61959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8888 5.3384 2.6365 2.3176 1.5803 1.0984 1.0984 0.9154 1.0072 1.0072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3041.46428810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86296746 PAW double counting = 5931.04111728 -5869.60735014 entropy T*S EENTRO = 0.01529593 eigenvalues EBANDS = -567.52883104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34157916 eV energy without entropy = -91.35687509 energy(sigma->0) = -91.34667780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.8001604E-03 (-0.2145398E-04) number of electron 50.0000084 magnetization augmentation part 2.0649685 magnetization Broyden mixing: rms(total) = 0.32227E-02 rms(broyden)= 0.32219E-02 rms(prec ) = 0.47390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8603 5.7349 2.7173 2.1493 1.9212 1.1396 1.1396 0.9443 0.9443 0.9560 0.9560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3041.70613573 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87175891 PAW double counting = 5934.52332926 -5873.09222609 entropy T*S EENTRO = 0.01530244 eigenvalues EBANDS = -567.29391756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34237932 eV energy without entropy = -91.35768177 energy(sigma->0) = -91.34748014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.8940550E-03 (-0.2094377E-04) number of electron 50.0000084 magnetization augmentation part 2.0652521 magnetization Broyden mixing: rms(total) = 0.12105E-02 rms(broyden)= 0.12080E-02 rms(prec ) = 0.23481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9776 6.7416 3.1237 2.5282 1.9626 1.1637 1.1637 1.1711 0.9578 0.9578 0.9919 0.9919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3041.64867901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86435172 PAW double counting = 5930.92015589 -5869.48737706 entropy T*S EENTRO = 0.01528469 eigenvalues EBANDS = -567.34651905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34327338 eV energy without entropy = -91.35855807 energy(sigma->0) = -91.34836827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.8274465E-03 (-0.8068412E-05) number of electron 50.0000084 magnetization augmentation part 2.0653925 magnetization Broyden mixing: rms(total) = 0.12781E-02 rms(broyden)= 0.12780E-02 rms(prec ) = 0.17300E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9890 7.0043 3.4203 2.5388 2.1066 1.7393 1.1504 1.1504 0.9547 0.9547 0.9154 0.9665 0.9665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3041.64327688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86283677 PAW double counting = 5931.21926499 -5869.78627786 entropy T*S EENTRO = 0.01527998 eigenvalues EBANDS = -567.35143727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34410082 eV energy without entropy = -91.35938080 energy(sigma->0) = -91.34919415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2753361E-03 (-0.3029260E-05) number of electron 50.0000084 magnetization augmentation part 2.0655444 magnetization Broyden mixing: rms(total) = 0.94498E-03 rms(broyden)= 0.94478E-03 rms(prec ) = 0.12113E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0683 7.3027 4.1805 2.5788 2.5788 1.7915 1.0083 1.0083 1.1788 1.1788 1.1083 1.1083 0.9325 0.9325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3041.58652028 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85978702 PAW double counting = 5929.58388363 -5868.15020422 entropy T*S EENTRO = 0.01528235 eigenvalues EBANDS = -567.40611411 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34437616 eV energy without entropy = -91.35965851 energy(sigma->0) = -91.34947028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1182494E-03 (-0.2793492E-05) number of electron 50.0000084 magnetization augmentation part 2.0652906 magnetization Broyden mixing: rms(total) = 0.48155E-03 rms(broyden)= 0.48072E-03 rms(prec ) = 0.63287E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0442 7.6074 4.4654 2.6610 2.4850 1.8332 1.0186 1.0186 1.1800 1.1800 1.3445 1.0775 0.9636 0.8918 0.8918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3041.60008799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86076239 PAW double counting = 5930.33070502 -5868.89770713 entropy T*S EENTRO = 0.01528744 eigenvalues EBANDS = -567.39296359 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34449441 eV energy without entropy = -91.35978185 energy(sigma->0) = -91.34959022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1996318E-04 (-0.3662686E-06) number of electron 50.0000084 magnetization augmentation part 2.0652809 magnetization Broyden mixing: rms(total) = 0.34049E-03 rms(broyden)= 0.34045E-03 rms(prec ) = 0.43598E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0164 7.7459 4.6049 2.6181 2.6181 1.9147 1.4616 1.0592 1.0592 1.1425 1.1425 1.0492 1.0492 0.9370 0.9370 0.9074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3041.60490673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86117656 PAW double counting = 5930.61522111 -5869.18220525 entropy T*S EENTRO = 0.01528478 eigenvalues EBANDS = -567.38859428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34451437 eV energy without entropy = -91.35979915 energy(sigma->0) = -91.34960930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.1377754E-04 (-0.3083882E-06) number of electron 50.0000084 magnetization augmentation part 2.0652799 magnetization Broyden mixing: rms(total) = 0.12201E-03 rms(broyden)= 0.12167E-03 rms(prec ) = 0.16490E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0201 7.8924 4.7832 2.8768 2.5316 1.7612 1.7612 1.0587 1.0587 1.3024 1.3024 1.1672 1.1672 0.9394 0.9394 0.8902 0.8902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3041.60501996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86129182 PAW double counting = 5930.64131443 -5869.20831792 entropy T*S EENTRO = 0.01528411 eigenvalues EBANDS = -567.38859008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34452815 eV energy without entropy = -91.35981226 energy(sigma->0) = -91.34962285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.7263921E-05 (-0.1030902E-06) number of electron 50.0000084 magnetization augmentation part 2.0652799 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1074.70435825 -Hartree energ DENC = -3041.60318952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86115863 PAW double counting = 5930.50700528 -5869.07401428 entropy T*S EENTRO = 0.01528409 eigenvalues EBANDS = -567.39028905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34453541 eV energy without entropy = -91.35981950 energy(sigma->0) = -91.34963011 -------------------------------------------------------------------------------------------------------- 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 -79.7305 2 -79.7102 3 -79.7010 4 -79.7750 5 -93.1454 6 -93.1426 7 -93.1647 8 -93.1462 9 -39.7111 10 -39.6601 11 -39.6784 12 -39.6347 13 -39.7012 14 -39.7089 15 -40.4395 16 -39.6842 17 -39.6865 18 -40.4415 E-fermi : -5.7140 XC(G=0): -2.6019 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3436 2.00000 2 -23.8137 2.00000 3 -23.8045 2.00000 4 -23.2603 2.00000 5 -14.3232 2.00000 6 -13.1853 2.00000 7 -12.9946 2.00000 8 -11.1034 2.00000 9 -10.2757 2.00000 10 -9.6196 2.00000 11 -9.3840 2.00000 12 -9.1997 2.00000 13 -9.1533 2.00000 14 -9.0915 2.00000 15 -8.7812 2.00000 16 -8.5856 2.00000 17 -8.1633 2.00000 18 -7.6621 2.00000 19 -7.5778 2.00000 20 -7.2320 2.00000 21 -7.0152 2.00000 22 -6.8855 2.00000 23 -6.1898 2.00391 24 -6.1590 2.00723 25 -5.8763 1.98599 26 0.1736 0.00000 27 0.4083 0.00000 28 0.5182 0.00000 29 0.5679 0.00000 30 0.7262 0.00000 31 1.3015 0.00000 32 1.3860 0.00000 33 1.4926 0.00000 34 1.6325 0.00000 35 1.6576 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3441 2.00000 2 -23.8142 2.00000 3 -23.8049 2.00000 4 -23.2608 2.00000 5 -14.3234 2.00000 6 -13.1857 2.00000 7 -12.9948 2.00000 8 -11.1040 2.00000 9 -10.2740 2.00000 10 -9.6219 2.00000 11 -9.3836 2.00000 12 -9.2011 2.00000 13 -9.1538 2.00000 14 -9.0918 2.00000 15 -8.7815 2.00000 16 -8.5858 2.00000 17 -8.1642 2.00000 18 -7.6636 2.00000 19 -7.5781 2.00000 20 -7.2327 2.00000 21 -7.0158 2.00000 22 -6.8865 2.00000 23 -6.1914 2.00378 24 -6.1566 2.00758 25 -5.8823 1.99989 26 0.2960 0.00000 27 0.3695 0.00000 28 0.5143 0.00000 29 0.7061 0.00000 30 0.7165 0.00000 31 1.0053 0.00000 32 1.3614 0.00000 33 1.5800 0.00000 34 1.6780 0.00000 35 1.6816 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3445354135 eV energy without entropy= -91.3598195045 energy(sigma->0) = -91.34963011 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.982 0.004 4.219 2 1.235 2.977 0.005 4.217 3 1.239 2.966 0.005 4.211 4 1.234 2.980 0.005 4.218 5 0.672 0.957 0.307 1.936 6 0.671 0.957 0.309 1.937 7 0.673 0.958 0.306 1.937 8 0.673 0.959 0.310 1.941 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 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 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.74 1.25 26.16 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 159.835 User time (sec): 159.111 System time (sec): 0.724 Elapsed time (sec): 159.989 Maximum memory used (kb): 891144. Average memory used (kb): N/A Minor page faults: 127139 Major page faults: 0 Voluntary context switches: 2045