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 03:48:41 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 0.472 0.217 0.494- 5 1.64 6 1.65 2 0.567 0.453 0.400- 6 1.64 8 1.65 3 0.324 0.350 0.678- 7 1.64 5 1.65 4 0.373 0.579 0.543- 7 1.64 8 1.65 5 0.334 0.215 0.583- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.605 0.299 0.444- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.299 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.510 0.598 0.452- 16 1.48 17 1.49 2 1.65 4 1.65 9 0.336 0.097 0.672- 5 1.48 10 0.219 0.213 0.489- 5 1.49 11 0.660 0.229 0.325- 6 1.49 12 0.704 0.303 0.556- 6 1.49 13 0.154 0.541 0.658- 7 1.49 14 0.355 0.569 0.798- 7 1.49 15 0.320 0.900 0.423- 18 0.75 16 0.473 0.678 0.332- 8 1.48 17 0.614 0.665 0.534- 8 1.49 18 0.292 0.855 0.476- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471540280 0.217123610 0.494377620 0.566836660 0.452501520 0.400179460 0.324152750 0.349963470 0.677924470 0.373301310 0.578904990 0.542834600 0.333875400 0.215373250 0.583061100 0.605207380 0.299009360 0.444453590 0.299067190 0.512364860 0.672683330 0.509630670 0.598179790 0.451504390 0.336227940 0.096681820 0.671933360 0.218615510 0.213025860 0.489203920 0.659612700 0.229063560 0.325274260 0.704212900 0.302898650 0.556265680 0.153750140 0.540636320 0.657658920 0.355081110 0.569177320 0.798415350 0.319956580 0.899913940 0.423112280 0.473113820 0.677922260 0.331831280 0.614230220 0.664648340 0.534308170 0.291673570 0.855129000 0.476035980 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) 0.47154028 0.21712361 0.49437762 0.56683666 0.45250152 0.40017946 0.32415275 0.34996347 0.67792447 0.37330131 0.57890499 0.54283460 0.33387540 0.21537325 0.58306110 0.60520738 0.29900936 0.44445359 0.29906719 0.51236486 0.67268333 0.50963067 0.59817979 0.45150439 0.33622794 0.09668182 0.67193336 0.21861551 0.21302586 0.48920392 0.65961270 0.22906356 0.32527426 0.70421290 0.30289865 0.55626568 0.15375014 0.54063632 0.65765892 0.35508111 0.56917732 0.79841535 0.31995658 0.89991394 0.42311228 0.47311382 0.67792226 0.33183128 0.61423022 0.66464834 0.53430817 0.29167357 0.85512900 0.47603598 position of ions in cartesian coordinates (Angst): 4.71540280 2.17123610 4.94377620 5.66836660 4.52501520 4.00179460 3.24152750 3.49963470 6.77924470 3.73301310 5.78904990 5.42834600 3.33875400 2.15373250 5.83061100 6.05207380 2.99009360 4.44453590 2.99067190 5.12364860 6.72683330 5.09630670 5.98179790 4.51504390 3.36227940 0.96681820 6.71933360 2.18615510 2.13025860 4.89203920 6.59612700 2.29063560 3.25274260 7.04212900 3.02898650 5.56265680 1.53750140 5.40636320 6.57658920 3.55081110 5.69177320 7.98415350 3.19956580 8.99913940 4.23112280 4.73113820 6.77922260 3.31831280 6.14230220 6.64648340 5.34308170 2.91673570 8.55129000 4.76035980 -------------------------------------------------------------------------------------------------------- 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 1340 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) : 0.3741335E+03 (-0.1428068E+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 = 1070.02285211 -Hartree energ DENC = -2861.60451940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05285014 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01941628 eigenvalues EBANDS = -267.08189431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.13352281 eV energy without entropy = 374.11410653 energy(sigma->0) = 374.12705072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708315E+03 (-0.3580290E+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 = 1070.02285211 -Hartree energ DENC = -2861.60451940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05285014 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145307 eigenvalues EBANDS = -637.89542481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.30202910 eV energy without entropy = 3.30057603 energy(sigma->0) = 3.30154474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1000987E+03 (-0.9976878E+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 = 1070.02285211 -Hartree energ DENC = -2861.60451940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05285014 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01472241 eigenvalues EBANDS = -738.00743399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.79671074 eV energy without entropy = -96.81143315 energy(sigma->0) = -96.80161821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4461449E+01 (-0.4451103E+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 = 1070.02285211 -Hartree energ DENC = -2861.60451940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05285014 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01864318 eigenvalues EBANDS = -742.47280375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25815973 eV energy without entropy = -101.27680291 energy(sigma->0) = -101.26437412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8681903E-01 (-0.8677884E-01) number of electron 49.9999971 magnetization augmentation part 2.7008553 magnetization Broyden mixing: rms(total) = 0.22692E+01 rms(broyden)= 0.22683E+01 rms(prec ) = 0.27730E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -2861.60451940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05285014 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01826428 eigenvalues EBANDS = -742.55924388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34497876 eV energy without entropy = -101.36324304 energy(sigma->0) = -101.35106685 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8671492E+01 (-0.3099765E+01) number of electron 49.9999974 magnetization augmentation part 2.1317059 magnetization Broyden mixing: rms(total) = 0.11898E+01 rms(broyden)= 0.11894E+01 rms(prec ) = 0.13222E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1881 1.1881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -2963.65862582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.89310207 PAW double counting = 3154.41274848 -3092.80462318 entropy T*S EENTRO = 0.01827133 eigenvalues EBANDS = -637.19236346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67348726 eV energy without entropy = -92.69175859 energy(sigma->0) = -92.67957770 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8670909E+00 (-0.1728180E+00) number of electron 49.9999975 magnetization augmentation part 2.0459607 magnetization Broyden mixing: rms(total) = 0.47959E+00 rms(broyden)= 0.47953E+00 rms(prec ) = 0.58345E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.1128 1.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -2990.00910903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07144061 PAW double counting = 4866.34100032 -4804.85709165 entropy T*S EENTRO = 0.01611435 eigenvalues EBANDS = -612.02675424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80639634 eV energy without entropy = -91.82251069 energy(sigma->0) = -91.81176779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3763306E+00 (-0.5430363E-01) number of electron 49.9999975 magnetization augmentation part 2.0647822 magnetization Broyden mixing: rms(total) = 0.16302E+00 rms(broyden)= 0.16300E+00 rms(prec ) = 0.22203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1947 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3005.64959046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37591967 PAW double counting = 5634.37707470 -5572.90515648 entropy T*S EENTRO = 0.01468168 eigenvalues EBANDS = -597.30099813 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43006570 eV energy without entropy = -91.44474739 energy(sigma->0) = -91.43495960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8184517E-01 (-0.1312339E-01) number of electron 49.9999975 magnetization augmentation part 2.0668838 magnetization Broyden mixing: rms(total) = 0.42380E-01 rms(broyden)= 0.42359E-01 rms(prec ) = 0.85346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5765 2.4324 1.0958 1.0958 1.6820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3021.40867267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38034337 PAW double counting = 5935.65810502 -5874.23920812 entropy T*S EENTRO = 0.01465951 eigenvalues EBANDS = -582.41145097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34822053 eV energy without entropy = -91.36288005 energy(sigma->0) = -91.35310704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.8410717E-02 (-0.4386042E-02) number of electron 49.9999975 magnetization augmentation part 2.0564721 magnetization Broyden mixing: rms(total) = 0.29773E-01 rms(broyden)= 0.29761E-01 rms(prec ) = 0.52868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6427 2.4735 2.4735 0.9492 1.1586 1.1586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3031.20053719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76377556 PAW double counting = 5947.49020918 -5886.08595595 entropy T*S EENTRO = 0.01507400 eigenvalues EBANDS = -572.98037873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33980982 eV energy without entropy = -91.35488382 energy(sigma->0) = -91.34483448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4356330E-02 (-0.1169734E-02) number of electron 49.9999975 magnetization augmentation part 2.0631920 magnetization Broyden mixing: rms(total) = 0.13330E-01 rms(broyden)= 0.13323E-01 rms(prec ) = 0.29342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6472 2.7787 1.9492 1.8776 0.9529 1.1624 1.1624 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3032.51838730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67890559 PAW double counting = 5869.76925549 -5808.31955931 entropy T*S EENTRO = 0.01501118 eigenvalues EBANDS = -571.62739510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34416615 eV energy without entropy = -91.35917733 energy(sigma->0) = -91.34916987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3127123E-02 (-0.2772648E-03) number of electron 49.9999975 magnetization augmentation part 2.0637989 magnetization Broyden mixing: rms(total) = 0.10810E-01 rms(broyden)= 0.10809E-01 rms(prec ) = 0.19231E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7673 3.5551 2.5396 2.0105 0.9868 0.9868 1.1463 1.1463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3035.45929052 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77346937 PAW double counting = 5884.66082884 -5823.20737086 entropy T*S EENTRO = 0.01495181 eigenvalues EBANDS = -568.78788522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34729327 eV energy without entropy = -91.36224508 energy(sigma->0) = -91.35227721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3569890E-02 (-0.1302627E-03) number of electron 49.9999975 magnetization augmentation part 2.0617709 magnetization Broyden mixing: rms(total) = 0.44728E-02 rms(broyden)= 0.44703E-02 rms(prec ) = 0.90662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8306 4.1880 2.5217 2.1493 1.4127 0.9463 1.0770 1.1749 1.1749 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3037.07739257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78870257 PAW double counting = 5884.30096158 -5822.84775629 entropy T*S EENTRO = 0.01499223 eigenvalues EBANDS = -567.18837399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35086316 eV energy without entropy = -91.36585539 energy(sigma->0) = -91.35586057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3426458E-02 (-0.7421355E-04) number of electron 49.9999975 magnetization augmentation part 2.0611571 magnetization Broyden mixing: rms(total) = 0.34965E-02 rms(broyden)= 0.34939E-02 rms(prec ) = 0.57680E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8916 5.3657 2.6335 2.3303 1.4668 0.9169 1.0814 1.0814 1.0742 1.0742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3037.72690841 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79570247 PAW double counting = 5890.81322707 -5829.36156966 entropy T*S EENTRO = 0.01504327 eigenvalues EBANDS = -566.54778766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35428962 eV energy without entropy = -91.36933289 energy(sigma->0) = -91.35930404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1273073E-02 (-0.1410146E-04) number of electron 49.9999975 magnetization augmentation part 2.0606701 magnetization Broyden mixing: rms(total) = 0.34875E-02 rms(broyden)= 0.34871E-02 rms(prec ) = 0.49429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9370 5.9438 2.7379 2.3394 1.8288 1.1978 1.1978 0.9483 0.9483 1.1138 1.1138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3037.92681655 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80056040 PAW double counting = 5893.01865109 -5831.56851427 entropy T*S EENTRO = 0.01501654 eigenvalues EBANDS = -566.35246319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35556269 eV energy without entropy = -91.37057923 energy(sigma->0) = -91.36056820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1403479E-02 (-0.3658215E-04) number of electron 49.9999975 magnetization augmentation part 2.0617172 magnetization Broyden mixing: rms(total) = 0.19942E-02 rms(broyden)= 0.19913E-02 rms(prec ) = 0.28654E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0000 6.8689 3.1569 2.5330 1.9851 1.1602 1.1602 1.1923 0.9601 0.9601 1.0116 1.0116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3037.80212756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78773683 PAW double counting = 5886.62737473 -5825.17466869 entropy T*S EENTRO = 0.01497476 eigenvalues EBANDS = -566.46825954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35696617 eV energy without entropy = -91.37194092 energy(sigma->0) = -91.36195775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3859875E-03 (-0.6400570E-05) number of electron 49.9999975 magnetization augmentation part 2.0619034 magnetization Broyden mixing: rms(total) = 0.14447E-02 rms(broyden)= 0.14443E-02 rms(prec ) = 0.18954E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9427 6.9501 3.1799 2.4439 2.2424 1.3675 1.1294 1.1294 0.9997 0.9997 0.9020 0.9841 0.9841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3037.78504191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78603016 PAW double counting = 5887.06063809 -5825.60813522 entropy T*S EENTRO = 0.01499283 eigenvalues EBANDS = -566.48383941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35735216 eV energy without entropy = -91.37234499 energy(sigma->0) = -91.36234977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2289287E-03 (-0.4333925E-05) number of electron 49.9999975 magnetization augmentation part 2.0618342 magnetization Broyden mixing: rms(total) = 0.10767E-02 rms(broyden)= 0.10762E-02 rms(prec ) = 0.13551E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0037 7.2523 3.9314 2.5481 2.3761 1.7419 1.1466 1.1466 1.0817 1.0817 0.9247 0.9247 0.9463 0.9463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3037.74960999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78407773 PAW double counting = 5886.53746156 -5825.08480348 entropy T*S EENTRO = 0.01500023 eigenvalues EBANDS = -566.51771044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35758109 eV energy without entropy = -91.37258131 energy(sigma->0) = -91.36258116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1202542E-03 (-0.1467914E-05) number of electron 49.9999975 magnetization augmentation part 2.0616073 magnetization Broyden mixing: rms(total) = 0.49925E-03 rms(broyden)= 0.49902E-03 rms(prec ) = 0.66324E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0218 7.5739 4.3209 2.7326 2.4015 1.9102 0.9930 0.9930 0.9785 0.9772 0.9772 1.1198 1.1198 1.1036 1.1036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3037.77407555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78598659 PAW double counting = 5887.89183724 -5826.43969008 entropy T*S EENTRO = 0.01500335 eigenvalues EBANDS = -566.49476620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35770134 eV energy without entropy = -91.37270469 energy(sigma->0) = -91.36270246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4508774E-04 (-0.7454361E-06) number of electron 49.9999975 magnetization augmentation part 2.0614777 magnetization Broyden mixing: rms(total) = 0.21444E-03 rms(broyden)= 0.21411E-03 rms(prec ) = 0.29752E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0486 7.7849 4.6537 2.7014 2.7014 1.9357 1.8049 1.0049 1.0049 1.1276 1.1276 1.0604 1.0604 0.9314 0.9314 0.8980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3037.77982040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78666954 PAW double counting = 5887.99694091 -5826.54493779 entropy T*S EENTRO = 0.01499804 eigenvalues EBANDS = -566.48960003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35774643 eV energy without entropy = -91.37274447 energy(sigma->0) = -91.36274577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.2337358E-04 (-0.5444006E-06) number of electron 49.9999975 magnetization augmentation part 2.0615102 magnetization Broyden mixing: rms(total) = 0.22615E-03 rms(broyden)= 0.22598E-03 rms(prec ) = 0.28469E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0298 7.9318 4.8841 2.7927 2.7927 2.1887 1.8102 1.0071 1.0071 1.1270 1.1270 0.9118 0.9118 1.0036 1.0036 0.9891 0.9891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3037.76977528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78614470 PAW double counting = 5887.69920177 -5826.24706117 entropy T*S EENTRO = 0.01499504 eigenvalues EBANDS = -566.49927817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35776980 eV energy without entropy = -91.37276484 energy(sigma->0) = -91.36276815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3594131E-05 (-0.8428866E-07) number of electron 49.9999975 magnetization augmentation part 2.0615102 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.02285211 -Hartree energ DENC = -3037.77192984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78628061 PAW double counting = 5887.75823507 -5826.30609371 entropy T*S EENTRO = 0.01499642 eigenvalues EBANDS = -566.49726526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35777339 eV energy without entropy = -91.37276982 energy(sigma->0) = -91.36277220 -------------------------------------------------------------------------------------------------------- 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 -79.6879 2 -79.7265 3 -79.6944 4 -79.7408 5 -93.1216 6 -93.1516 7 -93.1302 8 -93.1939 9 -39.6963 10 -39.6538 11 -39.6906 12 -39.6329 13 -39.6579 14 -39.6706 15 -40.4383 16 -39.7361 17 -39.6906 18 -40.4431 E-fermi : -5.7250 XC(G=0): -2.5999 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3125 2.00000 2 -23.7911 2.00000 3 -23.7832 2.00000 4 -23.2369 2.00000 5 -14.2890 2.00000 6 -13.1034 2.00000 7 -12.9965 2.00000 8 -11.0565 2.00000 9 -10.2838 2.00000 10 -9.6572 2.00000 11 -9.3943 2.00000 12 -9.1731 2.00000 13 -9.1529 2.00000 14 -9.0415 2.00000 15 -8.7897 2.00000 16 -8.4928 2.00000 17 -8.1275 2.00000 18 -7.6698 2.00000 19 -7.6320 2.00000 20 -7.1607 2.00000 21 -6.9638 2.00000 22 -6.8491 2.00000 23 -6.2243 2.00235 24 -6.1658 2.00784 25 -5.8867 1.98419 26 0.1881 0.00000 27 0.3908 0.00000 28 0.5225 0.00000 29 0.5666 0.00000 30 0.7519 0.00000 31 1.2970 0.00000 32 1.4120 0.00000 33 1.5068 0.00000 34 1.5490 0.00000 35 1.7674 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3130 2.00000 2 -23.7915 2.00000 3 -23.7837 2.00000 4 -23.2375 2.00000 5 -14.2892 2.00000 6 -13.1039 2.00000 7 -12.9967 2.00000 8 -11.0572 2.00000 9 -10.2821 2.00000 10 -9.6594 2.00000 11 -9.3941 2.00000 12 -9.1740 2.00000 13 -9.1540 2.00000 14 -9.0419 2.00000 15 -8.7898 2.00000 16 -8.4933 2.00000 17 -8.1281 2.00000 18 -7.6703 2.00000 19 -7.6332 2.00000 20 -7.1619 2.00000 21 -6.9645 2.00000 22 -6.8501 2.00000 23 -6.2223 2.00246 24 -6.1647 2.00800 25 -5.8943 2.00184 26 0.3109 0.00000 27 0.3435 0.00000 28 0.5627 0.00000 29 0.6827 0.00000 30 0.7327 0.00000 31 0.9591 0.00000 32 1.4113 0.00000 33 1.5055 0.00000 34 1.6717 0.00000 35 1.7096 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 ----------------------------------------------------------------------------------------------- -.358E+02 0.183E+03 0.585E+02 0.370E+02 -.199E+03 -.664E+02 -.997E+00 0.155E+02 0.784E+01 0.155E-03 0.724E-04 0.139E-03 -.124E+03 -.446E+02 0.167E+03 0.127E+03 0.463E+02 -.186E+03 -.352E+01 -.159E+01 0.189E+02 0.120E-03 0.232E-03 -.446E-03 0.789E+02 0.584E+02 -.191E+03 -.757E+02 -.642E+02 0.211E+03 -.315E+01 0.568E+01 -.194E+02 -.375E-04 -.477E-04 0.692E-03 0.881E+02 -.156E+03 0.168E+02 -.999E+02 0.166E+03 -.252E+02 0.120E+02 -.941E+01 0.814E+01 -.157E-04 0.296E-03 0.370E-04 0.114E+03 0.141E+03 -.200E+02 -.116E+03 -.143E+03 0.197E+02 0.243E+01 0.234E+01 0.424E+00 -.676E-03 0.371E-03 0.820E-03 -.167E+03 0.800E+02 0.399E+02 0.170E+03 -.811E+02 -.398E+02 -.338E+01 0.106E+01 -.504E-01 0.491E-03 0.813E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3577733950 eV energy without entropy= -91.3727698160 energy(sigma->0) = -91.36277220 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.978 0.005 4.218 2 1.236 2.972 0.005 4.213 3 1.237 2.970 0.005 4.212 4 1.235 2.975 0.005 4.215 5 0.673 0.958 0.306 1.937 6 0.671 0.954 0.305 1.930 7 0.673 0.959 0.309 1.941 8 0.672 0.950 0.300 1.922 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 0.152 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 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 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): 158.796 User time (sec): 157.988 System time (sec): 0.808 Elapsed time (sec): 158.928 Maximum memory used (kb): 885100. Average memory used (kb): N/A Minor page faults: 175216 Major page faults: 0 Voluntary context switches: 2551