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 06:14:47 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.216 0.494- 5 1.64 6 1.64 2 0.570 0.452 0.402- 6 1.64 8 1.64 3 0.323 0.349 0.677- 7 1.65 5 1.65 4 0.375 0.579 0.543- 7 1.64 8 1.65 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.300 0.512 0.673- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.335 0.097 0.671- 5 1.48 10 0.218 0.212 0.487- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.705 0.300 0.556- 6 1.49 13 0.155 0.542 0.659- 7 1.49 14 0.357 0.568 0.799- 7 1.49 15 0.317 0.910 0.429- 18 0.75 16 0.474 0.674 0.331- 8 1.48 17 0.615 0.666 0.534- 8 1.49 18 0.284 0.857 0.471- 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) 0.472090170 0.215566770 0.493863080 0.569676760 0.451855460 0.402360250 0.322847290 0.349133920 0.676869790 0.375259980 0.578528620 0.543442010 0.333263390 0.214970380 0.581717160 0.605979130 0.297182870 0.444812650 0.299791400 0.512123210 0.673183160 0.511274700 0.597169970 0.452623190 0.334825950 0.096619970 0.671249260 0.218439400 0.212131830 0.486756130 0.659335860 0.228920020 0.324279270 0.705217970 0.300125850 0.556175530 0.154629190 0.542180100 0.659258340 0.357161120 0.568118590 0.798642300 0.317482120 0.910117170 0.429062970 0.474019590 0.674357270 0.331458690 0.615008620 0.666367350 0.534461190 0.283783480 0.857048610 0.470842680 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) 0.47209017 0.21556677 0.49386308 0.56967676 0.45185546 0.40236025 0.32284729 0.34913392 0.67686979 0.37525998 0.57852862 0.54344201 0.33326339 0.21497038 0.58171716 0.60597913 0.29718287 0.44481265 0.29979140 0.51212321 0.67318316 0.51127470 0.59716997 0.45262319 0.33482595 0.09661997 0.67124926 0.21843940 0.21213183 0.48675613 0.65933586 0.22892002 0.32427927 0.70521797 0.30012585 0.55617553 0.15462919 0.54218010 0.65925834 0.35716112 0.56811859 0.79864230 0.31748212 0.91011717 0.42906297 0.47401959 0.67435727 0.33145869 0.61500862 0.66636735 0.53446119 0.28378348 0.85704861 0.47084268 position of ions in cartesian coordinates (Angst): 4.72090170 2.15566770 4.93863080 5.69676760 4.51855460 4.02360250 3.22847290 3.49133920 6.76869790 3.75259980 5.78528620 5.43442010 3.33263390 2.14970380 5.81717160 6.05979130 2.97182870 4.44812650 2.99791400 5.12123210 6.73183160 5.11274700 5.97169970 4.52623190 3.34825950 0.96619970 6.71249260 2.18439400 2.12131830 4.86756130 6.59335860 2.28920020 3.24279270 7.05217970 3.00125850 5.56175530 1.54629190 5.42180100 6.59258340 3.57161120 5.68118590 7.98642300 3.17482120 9.10117170 4.29062970 4.74019590 6.74357270 3.31458690 6.15008620 6.66367350 5.34461190 2.83783480 8.57048610 4.70842680 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3738420E+03 (-0.1427917E+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 = 1065.11965744 -Hartree energ DENC = -2856.99873094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03112058 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01998054 eigenvalues EBANDS = -267.05482447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.84202114 eV energy without entropy = 373.82204060 energy(sigma->0) = 373.83536096 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3705926E+03 (-0.3579653E+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 = 1065.11965744 -Hartree energ DENC = -2856.99873094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03112058 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00148135 eigenvalues EBANDS = -637.62891775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24942867 eV energy without entropy = 3.24794732 energy(sigma->0) = 3.24893489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9995909E+02 (-0.9962896E+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 = 1065.11965744 -Hartree energ DENC = -2856.99873094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03112058 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01444151 eigenvalues EBANDS = -737.60096964 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.70966306 eV energy without entropy = -96.72410457 energy(sigma->0) = -96.71447690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4534532E+01 (-0.4523936E+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 = 1065.11965744 -Hartree energ DENC = -2856.99873094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03112058 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01797397 eigenvalues EBANDS = -742.13903426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24419522 eV energy without entropy = -101.26216919 energy(sigma->0) = -101.25018655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8908698E-01 (-0.8904551E-01) number of electron 49.9999961 magnetization augmentation part 2.7004513 magnetization Broyden mixing: rms(total) = 0.22666E+01 rms(broyden)= 0.22657E+01 rms(prec ) = 0.27702E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -2856.99873094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03112058 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01762026 eigenvalues EBANDS = -742.22776754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.33328220 eV energy without entropy = -101.35090246 energy(sigma->0) = -101.33915562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8660598E+01 (-0.3099925E+01) number of electron 49.9999966 magnetization augmentation part 2.1308003 magnetization Broyden mixing: rms(total) = 0.11884E+01 rms(broyden)= 0.11880E+01 rms(prec ) = 0.13205E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1869 1.1869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -2958.94978360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.86900610 PAW double counting = 3152.19012448 -3090.58043322 entropy T*S EENTRO = 0.01767259 eigenvalues EBANDS = -636.97407902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67268405 eV energy without entropy = -92.69035663 energy(sigma->0) = -92.67857491 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8632058E+00 (-0.1717001E+00) number of electron 49.9999967 magnetization augmentation part 2.0454689 magnetization Broyden mixing: rms(total) = 0.47924E+00 rms(broyden)= 0.47917E+00 rms(prec ) = 0.58288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.1136 1.4382 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -2985.15329931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.04028529 PAW double counting = 4858.92554405 -4797.43770623 entropy T*S EENTRO = 0.01549368 eigenvalues EBANDS = -611.95460432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80947821 eV energy without entropy = -91.82497189 energy(sigma->0) = -91.81464277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3749985E+00 (-0.5437113E-01) number of electron 49.9999967 magnetization augmentation part 2.0642653 magnetization Broyden mixing: rms(total) = 0.16250E+00 rms(broyden)= 0.16248E+00 rms(prec ) = 0.22130E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.1945 1.1110 1.1110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3000.74082937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.34458500 PAW double counting = 5626.53116865 -5565.05503818 entropy T*S EENTRO = 0.01415139 eigenvalues EBANDS = -597.28332583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43447970 eV energy without entropy = -91.44863110 energy(sigma->0) = -91.43919684 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8103232E-01 (-0.1312375E-01) number of electron 49.9999967 magnetization augmentation part 2.0664210 magnetization Broyden mixing: rms(total) = 0.42216E-01 rms(broyden)= 0.42195E-01 rms(prec ) = 0.84894E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5748 2.4321 1.0961 1.0961 1.6749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3016.44949546 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34829709 PAW double counting = 5926.46254026 -5865.03935611 entropy T*S EENTRO = 0.01411480 eigenvalues EBANDS = -582.44435658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35344738 eV energy without entropy = -91.36756218 energy(sigma->0) = -91.35815232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8184100E-02 (-0.4403485E-02) number of electron 49.9999967 magnetization augmentation part 2.0558515 magnetization Broyden mixing: rms(total) = 0.29931E-01 rms(broyden)= 0.29919E-01 rms(prec ) = 0.52804E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6403 2.4710 2.4710 0.9464 1.1565 1.1565 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3026.19988633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.73206605 PAW double counting = 5938.87576288 -5877.46769347 entropy T*S EENTRO = 0.01446246 eigenvalues EBANDS = -573.05478350 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34526328 eV energy without entropy = -91.35972574 energy(sigma->0) = -91.35008410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4356131E-02 (-0.1175144E-02) number of electron 49.9999967 magnetization augmentation part 2.0627016 magnetization Broyden mixing: rms(total) = 0.13198E-01 rms(broyden)= 0.13190E-01 rms(prec ) = 0.29173E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6532 2.7923 1.9264 1.9264 0.9512 1.1613 1.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3027.45843054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64625759 PAW double counting = 5862.07200233 -5800.61857071 entropy T*S EENTRO = 0.01440978 eigenvalues EBANDS = -571.76009649 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34961942 eV energy without entropy = -91.36402919 energy(sigma->0) = -91.35442267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3208284E-02 (-0.2821741E-03) number of electron 49.9999967 magnetization augmentation part 2.0632533 magnetization Broyden mixing: rms(total) = 0.10724E-01 rms(broyden)= 0.10723E-01 rms(prec ) = 0.18972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7639 3.5363 2.5393 2.0034 0.9892 0.9892 1.1450 1.1450 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3030.44864887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.74301017 PAW double counting = 5876.76627515 -5815.30913866 entropy T*S EENTRO = 0.01436816 eigenvalues EBANDS = -568.87350228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35282770 eV energy without entropy = -91.36719585 energy(sigma->0) = -91.35761708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.3488298E-02 (-0.1226347E-03) number of electron 49.9999967 magnetization augmentation part 2.0613072 magnetization Broyden mixing: rms(total) = 0.43938E-02 rms(broyden)= 0.43916E-02 rms(prec ) = 0.89569E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8346 4.2358 2.5305 2.1546 1.3978 0.9452 1.0744 1.1695 1.1695 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3031.98565911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75509465 PAW double counting = 5875.91601661 -5814.45904788 entropy T*S EENTRO = 0.01440930 eigenvalues EBANDS = -567.35193819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35631600 eV energy without entropy = -91.37072529 energy(sigma->0) = -91.36111910 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3323943E-02 (-0.7383536E-04) number of electron 49.9999967 magnetization augmentation part 2.0604880 magnetization Broyden mixing: rms(total) = 0.37174E-02 rms(broyden)= 0.37146E-02 rms(prec ) = 0.59334E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8789 5.3158 2.6463 2.2764 1.4218 0.9231 1.1018 1.1018 1.0615 1.0615 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3032.66171258 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76361822 PAW double counting = 5882.67187422 -5821.21680469 entropy T*S EENTRO = 0.01445380 eigenvalues EBANDS = -566.68587755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35963994 eV energy without entropy = -91.37409374 energy(sigma->0) = -91.36445787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1204530E-02 (-0.1330223E-04) number of electron 49.9999967 magnetization augmentation part 2.0601534 magnetization Broyden mixing: rms(total) = 0.33510E-02 rms(broyden)= 0.33506E-02 rms(prec ) = 0.48224E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9591 6.1049 2.8009 2.3440 1.8987 0.9555 0.9555 1.1046 1.1046 1.1613 1.1613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3032.82352384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76700895 PAW double counting = 5883.93622881 -5822.48210829 entropy T*S EENTRO = 0.01443148 eigenvalues EBANDS = -566.52769021 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36084447 eV energy without entropy = -91.37527595 energy(sigma->0) = -91.36565496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1456488E-02 (-0.3168969E-04) number of electron 49.9999967 magnetization augmentation part 2.0612422 magnetization Broyden mixing: rms(total) = 0.16000E-02 rms(broyden)= 0.15974E-02 rms(prec ) = 0.24026E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0125 6.8898 3.2061 2.5404 2.0045 1.1558 1.1558 1.2518 0.9523 0.9523 1.0141 1.0141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3032.70971575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75430754 PAW double counting = 5877.96833645 -5816.51164130 entropy T*S EENTRO = 0.01440736 eigenvalues EBANDS = -566.63280390 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36230096 eV energy without entropy = -91.37670832 energy(sigma->0) = -91.36710341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4399199E-03 (-0.5564986E-05) number of electron 49.9999967 magnetization augmentation part 2.0613959 magnetization Broyden mixing: rms(total) = 0.13313E-02 rms(broyden)= 0.13310E-02 rms(prec ) = 0.17263E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0241 7.0239 3.4404 2.5810 2.3245 1.6737 1.0596 1.0596 1.1207 1.1207 0.9183 0.9837 0.9837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3032.70455479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75340084 PAW double counting = 5878.27416144 -5816.81771730 entropy T*S EENTRO = 0.01442006 eigenvalues EBANDS = -566.63725975 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36274088 eV energy without entropy = -91.37716094 energy(sigma->0) = -91.36754756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2622995E-03 (-0.4674296E-05) number of electron 49.9999967 magnetization augmentation part 2.0611658 magnetization Broyden mixing: rms(total) = 0.83337E-03 rms(broyden)= 0.83283E-03 rms(prec ) = 0.10340E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0467 7.3490 4.1586 2.6322 2.4334 1.7789 1.1577 1.1577 1.0745 1.0745 0.9238 0.9238 0.9713 0.9713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3032.68317344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75254422 PAW double counting = 5878.38579769 -5816.92958622 entropy T*S EENTRO = 0.01442634 eigenvalues EBANDS = -566.65782039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36300318 eV energy without entropy = -91.37742952 energy(sigma->0) = -91.36781196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5551752E-04 (-0.5557444E-06) number of electron 49.9999967 magnetization augmentation part 2.0610434 magnetization Broyden mixing: rms(total) = 0.48083E-03 rms(broyden)= 0.48073E-03 rms(prec ) = 0.63019E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0559 7.6410 4.3954 2.7491 2.4000 1.9292 1.0518 1.0518 1.1777 1.1777 1.1386 1.1386 0.9837 0.9837 0.9638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3032.69138519 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75328115 PAW double counting = 5879.15888118 -5817.70298078 entropy T*S EENTRO = 0.01442515 eigenvalues EBANDS = -566.65008884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36305870 eV energy without entropy = -91.37748385 energy(sigma->0) = -91.36786708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3566137E-04 (-0.7325779E-06) number of electron 49.9999967 magnetization augmentation part 2.0609837 magnetization Broyden mixing: rms(total) = 0.18336E-03 rms(broyden)= 0.18287E-03 rms(prec ) = 0.25844E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0681 7.8662 4.6960 2.7006 2.7006 1.8869 1.8869 1.0367 1.0367 1.1188 1.1188 1.0861 1.0861 0.9457 0.9457 0.9093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3032.69700650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75388945 PAW double counting = 5879.30502790 -5817.84923568 entropy T*S EENTRO = 0.01442086 eigenvalues EBANDS = -566.64499901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36309436 eV energy without entropy = -91.37751522 energy(sigma->0) = -91.36790131 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1600510E-04 (-0.3141288E-06) number of electron 49.9999967 magnetization augmentation part 2.0610083 magnetization Broyden mixing: rms(total) = 0.22925E-03 rms(broyden)= 0.22919E-03 rms(prec ) = 0.28449E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0225 7.9166 4.7697 2.7289 2.7289 2.1499 1.8203 1.0417 1.0417 1.1351 1.1351 0.9271 0.9271 1.0215 1.0215 0.9979 0.9979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3032.68884231 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75339537 PAW double counting = 5879.19719873 -5817.74134515 entropy T*S EENTRO = 0.01442002 eigenvalues EBANDS = -566.65274566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36311036 eV energy without entropy = -91.37753039 energy(sigma->0) = -91.36791704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2691983E-05 (-0.5500969E-07) number of electron 49.9999967 magnetization augmentation part 2.0610083 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.11965744 -Hartree energ DENC = -3032.68897757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75341575 PAW double counting = 5879.24494726 -5817.78906970 entropy T*S EENTRO = 0.01442055 eigenvalues EBANDS = -566.65265797 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36311305 eV energy without entropy = -91.37753360 energy(sigma->0) = -91.36791990 -------------------------------------------------------------------------------------------------------- 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 -79.7057 2 -79.7108 3 -79.7210 4 -79.7499 5 -93.1478 6 -93.1448 7 -93.1706 8 -93.1602 9 -39.6830 10 -39.6595 11 -39.6872 12 -39.6384 13 -39.6947 14 -39.6976 15 -40.3994 16 -39.6767 17 -39.6708 18 -40.4020 E-fermi : -5.7176 XC(G=0): -2.6031 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3153 2.00000 2 -23.7971 2.00000 3 -23.7886 2.00000 4 -23.2473 2.00000 5 -14.2966 2.00000 6 -13.1088 2.00000 7 -13.0132 2.00000 8 -11.0729 2.00000 9 -10.2704 2.00000 10 -9.6492 2.00000 11 -9.3799 2.00000 12 -9.1753 2.00000 13 -9.1200 2.00000 14 -9.0497 2.00000 15 -8.7987 2.00000 16 -8.5076 2.00000 17 -8.1260 2.00000 18 -7.6766 2.00000 19 -7.6310 2.00000 20 -7.1759 2.00000 21 -6.9800 2.00000 22 -6.8620 2.00000 23 -6.2157 2.00242 24 -6.1742 2.00577 25 -5.8800 1.98624 26 0.1734 0.00000 27 0.3906 0.00000 28 0.5187 0.00000 29 0.5694 0.00000 30 0.7465 0.00000 31 1.2927 0.00000 32 1.4028 0.00000 33 1.4938 0.00000 34 1.5736 0.00000 35 1.7754 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3158 2.00000 2 -23.7975 2.00000 3 -23.7890 2.00000 4 -23.2479 2.00000 5 -14.2969 2.00000 6 -13.1092 2.00000 7 -13.0134 2.00000 8 -11.0735 2.00000 9 -10.2687 2.00000 10 -9.6515 2.00000 11 -9.3796 2.00000 12 -9.1766 2.00000 13 -9.1207 2.00000 14 -9.0500 2.00000 15 -8.7989 2.00000 16 -8.5080 2.00000 17 -8.1267 2.00000 18 -7.6772 2.00000 19 -7.6321 2.00000 20 -7.1771 2.00000 21 -6.9807 2.00000 22 -6.8630 2.00000 23 -6.2130 2.00256 24 -6.1741 2.00578 25 -5.8873 2.00294 26 0.2981 0.00000 27 0.3396 0.00000 28 0.5589 0.00000 29 0.6831 0.00000 30 0.7287 0.00000 31 0.9584 0.00000 32 1.3987 0.00000 33 1.5396 0.00000 34 1.6712 0.00000 35 1.6943 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.349E+02 0.183E+03 0.580E+02 0.359E+02 -.198E+03 -.657E+02 -.931E+00 0.158E+02 0.770E+01 0.506E-04 0.168E-03 0.275E-03 -.127E+03 -.449E+02 0.163E+03 0.131E+03 0.467E+02 -.182E+03 -.427E+01 -.177E+01 0.185E+02 0.106E-03 0.233E-03 -.312E-03 0.817E+02 0.581E+02 -.189E+03 -.792E+02 -.639E+02 0.208E+03 -.258E+01 0.583E+01 -.193E+02 -.747E-04 0.688E-04 0.369E-03 0.874E+02 -.157E+03 0.156E+02 -.993E+02 0.166E+03 -.237E+02 0.119E+02 -.947E+01 0.798E+01 -.266E-04 0.243E-03 0.603E-04 0.114E+03 0.139E+03 -.176E+02 -.116E+03 -.141E+03 0.175E+02 0.256E+01 0.240E+01 0.149E+00 -.720E-03 0.191E-03 0.692E-03 -.165E+03 0.805E+02 0.402E+02 0.169E+03 -.817E+02 -.402E+02 -.338E+01 0.113E+01 -.405E-01 0.594E-03 0.704E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3631130541 eV energy without entropy= -91.3775335996 energy(sigma->0) = -91.36791990 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.976 0.005 4.216 2 1.236 2.972 0.005 4.214 3 1.237 2.969 0.005 4.211 4 1.235 2.976 0.005 4.216 5 0.672 0.954 0.304 1.931 6 0.671 0.955 0.306 1.932 7 0.673 0.955 0.306 1.934 8 0.672 0.953 0.304 1.930 9 0.152 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 0.156 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 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): 158.689 User time (sec): 157.830 System time (sec): 0.860 Elapsed time (sec): 158.828 Maximum memory used (kb): 882860. Average memory used (kb): N/A Minor page faults: 164049 Major page faults: 0 Voluntary context switches: 2963