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 02:04:39 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.215 0.494- 5 1.64 6 1.64 2 0.562 0.452 0.401- 6 1.64 8 1.64 3 0.327 0.353 0.677- 7 1.64 5 1.65 4 0.370 0.582 0.540- 7 1.64 8 1.65 5 0.335 0.216 0.585- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.604 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.297 0.515 0.671- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.508 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.339 0.101 0.678- 5 1.48 10 0.218 0.211 0.494- 5 1.49 11 0.659 0.231 0.325- 6 1.48 12 0.702 0.307 0.556- 6 1.49 13 0.151 0.538 0.657- 7 1.49 14 0.352 0.574 0.796- 7 1.49 15 0.323 0.884 0.416- 18 0.75 16 0.476 0.678 0.330- 8 1.48 17 0.612 0.665 0.536- 8 1.49 18 0.303 0.853 0.481- 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) 0.471859540 0.214603790 0.494033340 0.561899340 0.452071240 0.400811770 0.326876020 0.353130950 0.676513310 0.370348560 0.582239610 0.539907390 0.335194110 0.216191720 0.585162370 0.603658760 0.299301060 0.444559260 0.297241100 0.514746200 0.670660120 0.508016520 0.598848960 0.451348480 0.338757950 0.100729310 0.678402120 0.217848850 0.210648470 0.493616270 0.658879730 0.231113850 0.324888520 0.702375420 0.307311330 0.556119400 0.151160540 0.538492550 0.657176010 0.351572160 0.574275750 0.795662580 0.322574060 0.883718780 0.415848740 0.476126780 0.677705800 0.329955220 0.612242120 0.664723980 0.535516490 0.303454580 0.852664620 0.480876570 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) 0.47185954 0.21460379 0.49403334 0.56189934 0.45207124 0.40081177 0.32687602 0.35313095 0.67651331 0.37034856 0.58223961 0.53990739 0.33519411 0.21619172 0.58516237 0.60365876 0.29930106 0.44455926 0.29724110 0.51474620 0.67066012 0.50801652 0.59884896 0.45134848 0.33875795 0.10072931 0.67840212 0.21784885 0.21064847 0.49361627 0.65887973 0.23111385 0.32488852 0.70237542 0.30731133 0.55611940 0.15116054 0.53849255 0.65717601 0.35157216 0.57427575 0.79566258 0.32257406 0.88371878 0.41584874 0.47612678 0.67770580 0.32995522 0.61224212 0.66472398 0.53551649 0.30345458 0.85266462 0.48087657 position of ions in cartesian coordinates (Angst): 4.71859540 2.14603790 4.94033340 5.61899340 4.52071240 4.00811770 3.26876020 3.53130950 6.76513310 3.70348560 5.82239610 5.39907390 3.35194110 2.16191720 5.85162370 6.03658760 2.99301060 4.44559260 2.97241100 5.14746200 6.70660120 5.08016520 5.98848960 4.51348480 3.38757950 1.00729310 6.78402120 2.17848850 2.10648470 4.93616270 6.58879730 2.31113850 3.24888520 7.02375420 3.07311330 5.56119400 1.51160540 5.38492550 6.57176010 3.51572160 5.74275750 7.95662580 3.22574060 8.83718780 4.15848740 4.76126780 6.77705800 3.29955220 6.12242120 6.64723980 5.35516490 3.03454580 8.52664620 4.80876570 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1342 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3746128E+03 (-0.1428175E+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 = 1076.81634655 -Hartree energ DENC = -2868.09783152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08272416 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01911411 eigenvalues EBANDS = -266.93239793 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.61277336 eV energy without entropy = 374.59365925 energy(sigma->0) = 374.60640199 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3721332E+03 (-0.3598038E+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 = 1076.81634655 -Hartree energ DENC = -2868.09783152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08272416 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00373770 eigenvalues EBANDS = -639.05020236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.47959253 eV energy without entropy = 2.47585482 energy(sigma->0) = 2.47834662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9930256E+02 (-0.9896717E+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 = 1076.81634655 -Hartree energ DENC = -2868.09783152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08272416 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01449515 eigenvalues EBANDS = -738.36351871 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.82296637 eV energy without entropy = -96.83746153 energy(sigma->0) = -96.82779809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4435305E+01 (-0.4426036E+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 = 1076.81634655 -Hartree energ DENC = -2868.09783152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08272416 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01861405 eigenvalues EBANDS = -742.80294217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25827093 eV energy without entropy = -101.27688499 energy(sigma->0) = -101.26447562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8648756E-01 (-0.8644995E-01) number of electron 50.0000054 magnetization augmentation part 2.7000821 magnetization Broyden mixing: rms(total) = 0.22703E+01 rms(broyden)= 0.22695E+01 rms(prec ) = 0.27740E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -2868.09783152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08272416 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01826777 eigenvalues EBANDS = -742.88908345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34475850 eV energy without entropy = -101.36302627 energy(sigma->0) = -101.35084776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8668625E+01 (-0.3091191E+01) number of electron 50.0000044 magnetization augmentation part 2.1315438 magnetization Broyden mixing: rms(total) = 0.11917E+01 rms(broyden)= 0.11913E+01 rms(prec ) = 0.13242E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1890 1.1890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -2970.13935610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91918976 PAW double counting = 3156.11512060 -3094.50668816 entropy T*S EENTRO = 0.01732814 eigenvalues EBANDS = -637.53322554 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67613355 eV energy without entropy = -92.69346170 energy(sigma->0) = -92.68190960 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8711533E+00 (-0.1713497E+00) number of electron 50.0000043 magnetization augmentation part 2.0455564 magnetization Broyden mixing: rms(total) = 0.47970E+00 rms(broyden)= 0.47963E+00 rms(prec ) = 0.58380E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2756 1.1115 1.4397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -2996.55661959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10016998 PAW double counting = 4873.78344091 -4812.30026247 entropy T*S EENTRO = 0.01536802 eigenvalues EBANDS = -612.29857483 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80498024 eV energy without entropy = -91.82034826 energy(sigma->0) = -91.81010292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3773369E+00 (-0.5421225E-01) number of electron 50.0000044 magnetization augmentation part 2.0642027 magnetization Broyden mixing: rms(total) = 0.16337E+00 rms(broyden)= 0.16336E+00 rms(prec ) = 0.22272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4727 2.1955 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3012.26916555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40521510 PAW double counting = 5642.32241345 -5580.85113310 entropy T*S EENTRO = 0.01417199 eigenvalues EBANDS = -597.50064300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42764336 eV energy without entropy = -91.44181534 energy(sigma->0) = -91.43236735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8252483E-01 (-0.1317051E-01) number of electron 50.0000044 magnetization augmentation part 2.0665083 magnetization Broyden mixing: rms(total) = 0.42485E-01 rms(broyden)= 0.42463E-01 rms(prec ) = 0.85887E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5866 2.4460 1.0963 1.0963 1.7078 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3028.08904640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40998739 PAW double counting = 5944.63112826 -5883.21235450 entropy T*S EENTRO = 0.01414792 eigenvalues EBANDS = -582.55047895 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34511852 eV energy without entropy = -91.35926644 energy(sigma->0) = -91.34983449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.8756847E-02 (-0.4641578E-02) number of electron 50.0000044 magnetization augmentation part 2.0557687 magnetization Broyden mixing: rms(total) = 0.30474E-01 rms(broyden)= 0.30462E-01 rms(prec ) = 0.53387E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6501 2.4830 2.4830 0.9536 1.1654 1.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3038.16422009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80262283 PAW double counting = 5955.93170374 -5894.52802956 entropy T*S EENTRO = 0.01448181 eigenvalues EBANDS = -572.84441815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33636167 eV energy without entropy = -91.35084348 energy(sigma->0) = -91.34118894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4499050E-02 (-0.1350225E-02) number of electron 50.0000044 magnetization augmentation part 2.0633895 magnetization Broyden mixing: rms(total) = 0.14523E-01 rms(broyden)= 0.14515E-01 rms(prec ) = 0.30103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6605 2.8115 1.9404 1.9404 0.9512 1.1598 1.1598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3039.23723935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70131218 PAW double counting = 5874.35783733 -5812.90553838 entropy T*S EENTRO = 0.01440859 eigenvalues EBANDS = -571.72313884 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34086072 eV energy without entropy = -91.35526931 energy(sigma->0) = -91.34566359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2847807E-02 (-0.2946848E-03) number of electron 50.0000044 magnetization augmentation part 2.0637039 magnetization Broyden mixing: rms(total) = 0.11556E-01 rms(broyden)= 0.11555E-01 rms(prec ) = 0.19722E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7973 3.6984 2.5591 2.0195 0.9710 1.0288 1.1521 1.1521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3042.30308699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80226791 PAW double counting = 5891.21363051 -5829.75908769 entropy T*S EENTRO = 0.01438077 eigenvalues EBANDS = -568.76331079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34370853 eV energy without entropy = -91.35808930 energy(sigma->0) = -91.34850212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.3916320E-02 (-0.1886252E-03) number of electron 50.0000044 magnetization augmentation part 2.0606391 magnetization Broyden mixing: rms(total) = 0.44621E-02 rms(broyden)= 0.44575E-02 rms(prec ) = 0.87577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8849 4.5183 2.5603 2.1879 1.5336 0.9767 0.9970 1.1527 1.1527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3044.04182188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82398383 PAW double counting = 5895.04528201 -5833.59310385 entropy T*S EENTRO = 0.01442784 eigenvalues EBANDS = -567.04789055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34762485 eV energy without entropy = -91.36205269 energy(sigma->0) = -91.35243413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3417082E-02 (-0.5566108E-04) number of electron 50.0000044 magnetization augmentation part 2.0607911 magnetization Broyden mixing: rms(total) = 0.30164E-02 rms(broyden)= 0.30148E-02 rms(prec ) = 0.50948E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9418 5.5746 2.6711 2.4010 1.6055 0.9172 1.0662 1.0662 1.0871 1.0871 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3044.55885140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82571858 PAW double counting = 5899.73987696 -5838.28760421 entropy T*S EENTRO = 0.01445246 eigenvalues EBANDS = -566.53613206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35104193 eV energy without entropy = -91.36549439 energy(sigma->0) = -91.35585942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1457694E-02 (-0.1388560E-04) number of electron 50.0000044 magnetization augmentation part 2.0602941 magnetization Broyden mixing: rms(total) = 0.32047E-02 rms(broyden)= 0.32043E-02 rms(prec ) = 0.44738E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9763 6.1023 2.7300 2.1978 2.0300 0.9622 0.9622 1.2294 1.2294 1.1597 1.1597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3044.77829410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83117414 PAW double counting = 5901.22705349 -5839.77674065 entropy T*S EENTRO = 0.01444066 eigenvalues EBANDS = -566.32163092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35249963 eV energy without entropy = -91.36694029 energy(sigma->0) = -91.35731318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1240156E-02 (-0.3180817E-04) number of electron 50.0000044 magnetization augmentation part 2.0614255 magnetization Broyden mixing: rms(total) = 0.19582E-02 rms(broyden)= 0.19560E-02 rms(prec ) = 0.26993E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0078 6.8705 3.2262 2.5250 2.0050 1.1569 1.1569 1.2188 0.9515 0.9515 1.0115 1.0115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3044.57831942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81507802 PAW double counting = 5892.66491570 -5831.21137925 entropy T*S EENTRO = 0.01441156 eigenvalues EBANDS = -566.50994413 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35373978 eV energy without entropy = -91.36815134 energy(sigma->0) = -91.35854364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2550829E-03 (-0.3945650E-05) number of electron 50.0000044 magnetization augmentation part 2.0613520 magnetization Broyden mixing: rms(total) = 0.13278E-02 rms(broyden)= 0.13277E-02 rms(prec ) = 0.17362E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9712 7.0334 3.3286 2.5414 2.0992 1.4669 1.1236 1.1236 1.1421 1.1421 0.9451 0.9451 0.7635 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3044.61161098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81676810 PAW double counting = 5894.54309243 -5833.09035834 entropy T*S EENTRO = 0.01442564 eigenvalues EBANDS = -566.47780947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35399487 eV energy without entropy = -91.36842050 energy(sigma->0) = -91.35880341 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2220396E-03 (-0.5229944E-05) number of electron 50.0000044 magnetization augmentation part 2.0612420 magnetization Broyden mixing: rms(total) = 0.11020E-02 rms(broyden)= 0.11012E-02 rms(prec ) = 0.14045E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0157 7.2917 4.0137 2.5041 2.5041 1.7875 1.1431 1.1431 1.0671 1.0671 0.9064 0.9064 0.9348 0.9348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3044.58778524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81594113 PAW double counting = 5894.68381583 -5833.23106222 entropy T*S EENTRO = 0.01443582 eigenvalues EBANDS = -566.50105998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35421691 eV energy without entropy = -91.36865273 energy(sigma->0) = -91.35902885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1025844E-03 (-0.9909037E-06) number of electron 50.0000044 magnetization augmentation part 2.0611502 magnetization Broyden mixing: rms(total) = 0.56098E-03 rms(broyden)= 0.56091E-03 rms(prec ) = 0.71491E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0252 7.6224 4.2901 2.7068 2.3936 1.9211 1.0381 1.0381 1.1640 1.1640 1.1025 1.1025 0.9389 0.9357 0.9357 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3044.57792480 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81581934 PAW double counting = 5894.95601657 -5833.50343766 entropy T*S EENTRO = 0.01443048 eigenvalues EBANDS = -566.51072117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35431949 eV energy without entropy = -91.36874997 energy(sigma->0) = -91.35912965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3572735E-04 (-0.1625683E-05) number of electron 50.0000044 magnetization augmentation part 2.0610220 magnetization Broyden mixing: rms(total) = 0.35373E-03 rms(broyden)= 0.35301E-03 rms(prec ) = 0.46452E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0076 7.7300 4.5460 2.6311 2.6311 1.7233 0.9771 0.9771 1.3954 1.2285 1.2285 1.1688 1.1688 0.9324 0.9324 0.8437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3044.59638199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81707451 PAW double counting = 5895.50281405 -5834.05047911 entropy T*S EENTRO = 0.01442580 eigenvalues EBANDS = -566.49330624 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35435522 eV energy without entropy = -91.36878102 energy(sigma->0) = -91.35916382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1868718E-04 (-0.2841098E-06) number of electron 50.0000044 magnetization augmentation part 2.0610327 magnetization Broyden mixing: rms(total) = 0.22096E-03 rms(broyden)= 0.22094E-03 rms(prec ) = 0.28583E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0254 7.8888 4.7923 2.7702 2.6402 2.0356 1.8144 1.0158 1.0158 1.2130 1.2130 1.1348 1.1348 0.9299 0.9299 0.9394 0.9394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3044.58767158 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81652555 PAW double counting = 5895.55427932 -5834.10190801 entropy T*S EENTRO = 0.01442814 eigenvalues EBANDS = -566.50152507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35437391 eV energy without entropy = -91.36880204 energy(sigma->0) = -91.35918329 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.7259201E-05 (-0.2408337E-06) number of electron 50.0000044 magnetization augmentation part 2.0610327 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1076.81634655 -Hartree energ DENC = -3044.59053317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81673068 PAW double counting = 5895.74775825 -5834.29542151 entropy T*S EENTRO = 0.01443029 eigenvalues EBANDS = -566.49884345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35438116 eV energy without entropy = -91.36881146 energy(sigma->0) = -91.35919126 -------------------------------------------------------------------------------------------------------- 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 -79.6906 2 -79.6967 3 -79.7214 4 -79.7344 5 -93.1435 6 -93.1330 7 -93.1559 8 -93.1443 9 -39.6885 10 -39.6602 11 -39.6985 12 -39.6428 13 -39.6996 14 -39.6951 15 -40.4351 16 -39.6855 17 -39.6661 18 -40.4442 E-fermi : -5.7280 XC(G=0): -2.5966 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3191 2.00000 2 -23.7931 2.00000 3 -23.7872 2.00000 4 -23.2387 2.00000 5 -14.2792 2.00000 6 -13.0668 2.00000 7 -13.0166 2.00000 8 -11.0440 2.00000 9 -10.2966 2.00000 10 -9.6735 2.00000 11 -9.4160 2.00000 12 -9.1929 2.00000 13 -9.1621 2.00000 14 -9.0000 2.00000 15 -8.7966 2.00000 16 -8.4809 2.00000 17 -8.1245 2.00000 18 -7.6898 2.00000 19 -7.6128 2.00000 20 -7.1503 2.00000 21 -6.9566 2.00000 22 -6.8343 2.00000 23 -6.2306 2.00218 24 -6.1820 2.00608 25 -5.8907 1.98678 26 0.1905 0.00000 27 0.4028 0.00000 28 0.5001 0.00000 29 0.5970 0.00000 30 0.7510 0.00000 31 1.3011 0.00000 32 1.4160 0.00000 33 1.5096 0.00000 34 1.5281 0.00000 35 1.7721 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3195 2.00000 2 -23.7935 2.00000 3 -23.7878 2.00000 4 -23.2392 2.00000 5 -14.2795 2.00000 6 -13.0673 2.00000 7 -13.0168 2.00000 8 -11.0446 2.00000 9 -10.2950 2.00000 10 -9.6757 2.00000 11 -9.4158 2.00000 12 -9.1939 2.00000 13 -9.1630 2.00000 14 -9.0004 2.00000 15 -8.7967 2.00000 16 -8.4815 2.00000 17 -8.1251 2.00000 18 -7.6904 2.00000 19 -7.6138 2.00000 20 -7.1516 2.00000 21 -6.9575 2.00000 22 -6.8353 2.00000 23 -6.2275 2.00234 24 -6.1818 2.00611 25 -5.8982 2.00385 26 0.3227 0.00000 27 0.3409 0.00000 28 0.5937 0.00000 29 0.6753 0.00000 30 0.7196 0.00000 31 0.9437 0.00000 32 1.4340 0.00000 33 1.4771 0.00000 34 1.6759 0.00000 35 1.7216 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 ----------------------------------------------------------------------------------------------- -.350E+02 0.187E+03 0.587E+02 0.359E+02 -.204E+03 -.670E+02 -.913E+00 0.167E+02 0.834E+01 0.617E-04 -.621E-04 0.710E-05 -.120E+03 -.418E+02 0.168E+03 0.122E+03 0.429E+02 -.187E+03 -.219E+01 -.111E+01 0.188E+02 0.141E-03 0.190E-03 -.909E-04 0.739E+02 0.558E+02 -.191E+03 -.697E+02 -.609E+02 0.210E+03 -.420E+01 0.511E+01 -.190E+02 -.837E-04 0.558E-05 0.249E-03 0.936E+02 -.156E+03 0.191E+02 -.106E+03 0.166E+03 -.276E+02 0.127E+02 -.983E+01 0.856E+01 0.188E-03 0.404E-04 0.594E-04 0.113E+03 0.141E+03 -.234E+02 -.116E+03 -.143E+03 0.234E+02 0.256E+01 0.231E+01 0.437E-01 0.428E-03 0.997E-04 -.122E-03 -.168E+03 0.784E+02 0.404E+02 0.172E+03 -.793E+02 -.403E+02 -.328E+01 0.921E+00 -.111E+00 -.422E-03 -.328E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3543811649 eV energy without entropy= -91.3688114569 energy(sigma->0) = -91.35919126 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.975 0.005 4.216 2 1.236 2.974 0.005 4.215 3 1.237 2.971 0.005 4.213 4 1.235 2.975 0.005 4.215 5 0.673 0.955 0.304 1.932 6 0.672 0.957 0.306 1.935 7 0.673 0.957 0.306 1.937 8 0.672 0.955 0.305 1.933 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 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 158.653 User time (sec): 157.861 System time (sec): 0.792 Elapsed time (sec): 158.818 Maximum memory used (kb): 883232. Average memory used (kb): N/A Minor page faults: 177069 Major page faults: 0 Voluntary context switches: 2320