vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 06:48:42 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 0.226 0.493- 5 1.64 6 1.64 2 0.592 0.457 0.417- 6 1.64 8 1.64 3 0.314 0.349 0.677- 7 1.65 5 1.65 4 0.375 0.570 0.535- 8 1.64 7 1.64 5 0.331 0.219 0.577- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.613 0.298 0.451- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.513 0.670- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.512 0.597 0.449- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.332 0.097 0.661- 5 1.48 10 0.219 0.217 0.478- 5 1.49 11 0.663 0.230 0.328- 6 1.48 12 0.710 0.286 0.564- 6 1.49 13 0.157 0.552 0.660- 7 1.49 14 0.365 0.568 0.792- 7 1.49 15 0.312 0.906 0.472- 18 0.75 16 0.472 0.656 0.319- 8 1.48 17 0.601 0.686 0.528- 8 1.49 18 0.271 0.844 0.461- 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) 0.471731740 0.225618490 0.493134470 0.591567560 0.456817350 0.416554090 0.313582840 0.349031540 0.676808670 0.375014410 0.570183130 0.534835020 0.330709500 0.219226740 0.576585870 0.613175740 0.297736100 0.450897320 0.300436180 0.513097110 0.669684670 0.511894070 0.596997270 0.448676080 0.331655170 0.097242290 0.661136410 0.219041980 0.217066180 0.478195650 0.663192450 0.230273870 0.328452610 0.709703870 0.286423400 0.564101170 0.157293580 0.552117030 0.659898060 0.365085540 0.568447630 0.791891470 0.312452980 0.906124020 0.472488260 0.471711080 0.655786710 0.318735690 0.600880000 0.686170610 0.527716530 0.270957570 0.844158410 0.461265720 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) 0.47173174 0.22561849 0.49313447 0.59156756 0.45681735 0.41655409 0.31358284 0.34903154 0.67680867 0.37501441 0.57018313 0.53483502 0.33070950 0.21922674 0.57658587 0.61317574 0.29773610 0.45089732 0.30043618 0.51309711 0.66968467 0.51189407 0.59699727 0.44867608 0.33165517 0.09724229 0.66113641 0.21904198 0.21706618 0.47819565 0.66319245 0.23027387 0.32845261 0.70970387 0.28642340 0.56410117 0.15729358 0.55211703 0.65989806 0.36508554 0.56844763 0.79189147 0.31245298 0.90612402 0.47248826 0.47171108 0.65578671 0.31873569 0.60088000 0.68617061 0.52771653 0.27095757 0.84415841 0.46126572 position of ions in cartesian coordinates (Angst): 4.71731740 2.25618490 4.93134470 5.91567560 4.56817350 4.16554090 3.13582840 3.49031540 6.76808670 3.75014410 5.70183130 5.34835020 3.30709500 2.19226740 5.76585870 6.13175740 2.97736100 4.50897320 3.00436180 5.13097110 6.69684670 5.11894070 5.96997270 4.48676080 3.31655170 0.97242290 6.61136410 2.19041980 2.17066180 4.78195650 6.63192450 2.30273870 3.28452610 7.09703870 2.86423400 5.64101170 1.57293580 5.52117030 6.59898060 3.65085540 5.68447630 7.91891470 3.12452980 9.06124020 4.72488260 4.71711080 6.55786710 3.18735690 6.00880000 6.86170610 5.27716530 2.70957570 8.44158410 4.61265720 -------------------------------------------------------------------------------------------------------- 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 1343 Maximum index for augmentation-charges 4055 (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) : 0.3738968E+03 (-0.1428149E+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 = 1070.03727434 -Hartree energ DENC = -2861.32691426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06324074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00746713 eigenvalues EBANDS = -267.60913326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.89675268 eV energy without entropy = 373.88928555 energy(sigma->0) = 373.89426364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3712405E+03 (-0.3595348E+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 = 1070.03727434 -Hartree energ DENC = -2861.32691426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06324074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00693691 eigenvalues EBANDS = -638.84907931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.65627641 eV energy without entropy = 2.64933951 energy(sigma->0) = 2.65396411 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9943362E+02 (-0.9913315E+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 = 1070.03727434 -Hartree energ DENC = -2861.32691426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06324074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01485888 eigenvalues EBANDS = -738.29062123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.77734353 eV energy without entropy = -96.79220241 energy(sigma->0) = -96.78229649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4476143E+01 (-0.4463426E+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 = 1070.03727434 -Hartree energ DENC = -2861.32691426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06324074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01766478 eigenvalues EBANDS = -742.76956975 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25348616 eV energy without entropy = -101.27115094 energy(sigma->0) = -101.25937442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8762300E-01 (-0.8757323E-01) number of electron 49.9999910 magnetization augmentation part 2.7028142 magnetization Broyden mixing: rms(total) = 0.22715E+01 rms(broyden)= 0.22706E+01 rms(prec ) = 0.27748E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -2861.32691426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06324074 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01734348 eigenvalues EBANDS = -742.85687145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34110916 eV energy without entropy = -101.35845264 energy(sigma->0) = -101.34689032 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) : 0.8682821E+01 (-0.3098503E+01) number of electron 49.9999926 magnetization augmentation part 2.1338091 magnetization Broyden mixing: rms(total) = 0.11884E+01 rms(broyden)= 0.11880E+01 rms(prec ) = 0.13206E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 1.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -2963.32976042 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90934594 PAW double counting = 3158.50109614 -3096.89695300 entropy T*S EENTRO = 0.01953700 eigenvalues EBANDS = -637.53397939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65828819 eV energy without entropy = -92.67782519 energy(sigma->0) = -92.66480052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8662159E+00 (-0.1720869E+00) number of electron 49.9999928 magnetization augmentation part 2.0482173 magnetization Broyden mixing: rms(total) = 0.47973E+00 rms(broyden)= 0.47966E+00 rms(prec ) = 0.58303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2795 1.1150 1.4439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -2989.73368539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09464128 PAW double counting = 4874.57777792 -4813.10097177 entropy T*S EENTRO = 0.01664193 eigenvalues EBANDS = -612.31890177 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79207226 eV energy without entropy = -91.80871418 energy(sigma->0) = -91.79761957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3752941E+00 (-0.5458558E-01) number of electron 49.9999927 magnetization augmentation part 2.0668032 magnetization Broyden mixing: rms(total) = 0.16115E+00 rms(broyden)= 0.16114E+00 rms(prec ) = 0.21953E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4721 2.1909 1.1127 1.1127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -3005.33813361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40422760 PAW double counting = 5651.07470835 -5589.61066170 entropy T*S EENTRO = 0.01460294 eigenvalues EBANDS = -597.63394723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.41677812 eV energy without entropy = -91.43138106 energy(sigma->0) = -91.42164576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7950707E-01 (-0.1308715E-01) number of electron 49.9999927 magnetization augmentation part 2.0691441 magnetization Broyden mixing: rms(total) = 0.41883E-01 rms(broyden)= 0.41863E-01 rms(prec ) = 0.84107E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5782 2.4400 1.0983 1.0983 1.6763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -3020.90866961 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40037869 PAW double counting = 5947.59261063 -5886.18142067 entropy T*S EENTRO = 0.01447674 eigenvalues EBANDS = -582.92707236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33727105 eV energy without entropy = -91.35174779 energy(sigma->0) = -91.34209663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.7940032E-02 (-0.4448489E-02) number of electron 49.9999928 magnetization augmentation part 2.0585448 magnetization Broyden mixing: rms(total) = 0.30088E-01 rms(broyden)= 0.30076E-01 rms(prec ) = 0.52373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6566 2.4990 2.4990 0.9530 1.1661 1.1661 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -3030.75371364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79130884 PAW double counting = 5962.04847149 -5900.65236700 entropy T*S EENTRO = 0.01486406 eigenvalues EBANDS = -573.45032031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32933101 eV energy without entropy = -91.34419508 energy(sigma->0) = -91.33428570 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4849382E-02 (-0.1337638E-02) number of electron 49.9999927 magnetization augmentation part 2.0660929 magnetization Broyden mixing: rms(total) = 0.14628E-01 rms(broyden)= 0.14619E-01 rms(prec ) = 0.29374E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6783 2.8478 1.9890 1.9890 0.9415 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -3031.87164112 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69179003 PAW double counting = 5879.44434939 -5818.00017727 entropy T*S EENTRO = 0.01483879 eigenvalues EBANDS = -572.28576575 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33418040 eV energy without entropy = -91.34901918 energy(sigma->0) = -91.33912666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2948962E-02 (-0.2739461E-03) number of electron 49.9999927 magnetization augmentation part 2.0663167 magnetization Broyden mixing: rms(total) = 0.11098E-01 rms(broyden)= 0.11097E-01 rms(prec ) = 0.18929E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8105 3.7121 2.4994 2.1617 1.1657 1.1657 0.9366 1.0326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -3034.85774368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79475810 PAW double counting = 5899.95136645 -5838.50551681 entropy T*S EENTRO = 0.01484388 eigenvalues EBANDS = -569.40726285 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33712936 eV energy without entropy = -91.35197324 energy(sigma->0) = -91.34207732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3715253E-02 (-0.2429755E-03) number of electron 49.9999927 magnetization augmentation part 2.0626030 magnetization Broyden mixing: rms(total) = 0.52649E-02 rms(broyden)= 0.52592E-02 rms(prec ) = 0.91523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8661 4.3665 2.5201 2.2104 1.5421 0.9647 1.0227 1.1511 1.1511 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -3036.71598600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82511331 PAW double counting = 5905.48375473 -5844.04220531 entropy T*S EENTRO = 0.01492143 eigenvalues EBANDS = -567.57886831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34084461 eV energy without entropy = -91.35576604 energy(sigma->0) = -91.34581842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3232372E-02 (-0.7946804E-04) number of electron 49.9999927 magnetization augmentation part 2.0641584 magnetization Broyden mixing: rms(total) = 0.26064E-02 rms(broyden)= 0.26039E-02 rms(prec ) = 0.47223E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9659 5.7376 2.7239 2.3170 1.7383 1.0971 1.0971 0.9294 1.0262 1.0262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -3036.91231802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80888637 PAW double counting = 5902.92408630 -5841.47934966 entropy T*S EENTRO = 0.01493884 eigenvalues EBANDS = -567.37274635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34407698 eV energy without entropy = -91.35901582 energy(sigma->0) = -91.34905660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1200086E-02 (-0.1432207E-04) number of electron 49.9999927 magnetization augmentation part 2.0636773 magnetization Broyden mixing: rms(total) = 0.20281E-02 rms(broyden)= 0.20277E-02 rms(prec ) = 0.33540E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9211 5.9537 2.7366 2.1169 2.0147 0.9455 0.9455 1.1397 1.1397 1.1094 1.1094 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -3037.13177322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81520315 PAW double counting = 5905.53452648 -5844.09224561 entropy T*S EENTRO = 0.01494248 eigenvalues EBANDS = -567.15835588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34527707 eV energy without entropy = -91.36021954 energy(sigma->0) = -91.35025789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.1089000E-02 (-0.1730098E-04) number of electron 49.9999927 magnetization augmentation part 2.0639576 magnetization Broyden mixing: rms(total) = 0.12701E-02 rms(broyden)= 0.12687E-02 rms(prec ) = 0.20589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0091 6.7951 3.2177 2.5560 2.0214 1.2395 1.1681 1.1681 0.9258 0.9258 1.0415 1.0415 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -3037.05261596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80749887 PAW double counting = 5901.74636558 -5840.30243214 entropy T*S EENTRO = 0.01492085 eigenvalues EBANDS = -567.23252880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34636607 eV energy without entropy = -91.36128692 energy(sigma->0) = -91.35133969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4049464E-03 (-0.3362505E-05) number of electron 49.9999927 magnetization augmentation part 2.0639780 magnetization Broyden mixing: rms(total) = 0.11979E-02 rms(broyden)= 0.11979E-02 rms(prec ) = 0.16111E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0422 7.1480 3.5910 2.5963 2.1269 1.8368 1.0596 1.0596 1.1453 1.1453 0.9493 0.9493 0.8996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -3037.07096976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80784600 PAW double counting = 5902.64198301 -5841.19832033 entropy T*S EENTRO = 0.01492454 eigenvalues EBANDS = -567.21466001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34677102 eV energy without entropy = -91.36169556 energy(sigma->0) = -91.35174586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2108878E-03 (-0.3802400E-05) number of electron 49.9999927 magnetization augmentation part 2.0639058 magnetization Broyden mixing: rms(total) = 0.53315E-03 rms(broyden)= 0.53236E-03 rms(prec ) = 0.70633E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0957 7.4084 4.2873 2.5872 2.5872 1.7946 1.0696 1.0696 1.1572 1.1572 1.2661 0.9483 0.9557 0.9557 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -3037.04441607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80698580 PAW double counting = 5901.91167802 -5840.46787447 entropy T*S EENTRO = 0.01493477 eigenvalues EBANDS = -567.24071548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34698190 eV energy without entropy = -91.36191667 energy(sigma->0) = -91.35196016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8584619E-04 (-0.8148038E-06) number of electron 49.9999927 magnetization augmentation part 2.0638536 magnetization Broyden mixing: rms(total) = 0.25572E-03 rms(broyden)= 0.25562E-03 rms(prec ) = 0.34866E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0993 7.7692 4.5035 2.6988 2.5006 1.8384 1.8384 1.0618 1.0618 1.1509 1.1509 0.9616 0.9616 0.9463 0.9463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -3037.03384116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80658547 PAW double counting = 5902.02826239 -5840.58457494 entropy T*S EENTRO = 0.01493263 eigenvalues EBANDS = -567.25085768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34706775 eV energy without entropy = -91.36200038 energy(sigma->0) = -91.35204529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.2577712E-04 (-0.4112400E-06) number of electron 49.9999927 magnetization augmentation part 2.0637757 magnetization Broyden mixing: rms(total) = 0.17109E-03 rms(broyden)= 0.17095E-03 rms(prec ) = 0.22407E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0710 7.8444 4.7105 2.7454 2.5064 1.9078 1.8285 1.0658 1.0658 1.1615 1.1615 1.1309 1.1309 0.9448 0.9448 0.9161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -3037.05146450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80767926 PAW double counting = 5902.67850968 -5841.23506381 entropy T*S EENTRO = 0.01493173 eigenvalues EBANDS = -567.23411142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34709353 eV energy without entropy = -91.36202525 energy(sigma->0) = -91.35207077 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.9758695E-05 (-0.1194597E-06) number of electron 49.9999927 magnetization augmentation part 2.0637757 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1070.03727434 -Hartree energ DENC = -3037.04823108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80754686 PAW double counting = 5902.48775757 -5841.04428311 entropy T*S EENTRO = 0.01493092 eigenvalues EBANDS = -567.23724999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34710329 eV energy without entropy = -91.36203421 energy(sigma->0) = -91.35208026 -------------------------------------------------------------------------------------------------------- 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 -79.7248 2 -79.7104 3 -79.7126 4 -79.7744 5 -93.1469 6 -93.1547 7 -93.1818 8 -93.1517 9 -39.6912 10 -39.6534 11 -39.6775 12 -39.6287 13 -39.7088 14 -39.7146 15 -40.4303 16 -39.6833 17 -39.6867 18 -40.4295 E-fermi : -5.7055 XC(G=0): -2.6016 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3330 2.00000 2 -23.8121 2.00000 3 -23.7952 2.00000 4 -23.2593 2.00000 5 -14.3184 2.00000 6 -13.1654 2.00000 7 -13.0153 2.00000 8 -11.1098 2.00000 9 -10.2630 2.00000 10 -9.6092 2.00000 11 -9.3555 2.00000 12 -9.1966 2.00000 13 -9.1400 2.00000 14 -9.0844 2.00000 15 -8.7802 2.00000 16 -8.6063 2.00000 17 -8.1586 2.00000 18 -7.6411 2.00000 19 -7.5740 2.00000 20 -7.2455 2.00000 21 -7.0390 2.00000 22 -6.8908 2.00000 23 -6.1867 2.00348 24 -6.1563 2.00647 25 -5.8682 1.98685 26 0.1652 0.00000 27 0.4024 0.00000 28 0.5267 0.00000 29 0.5579 0.00000 30 0.7296 0.00000 31 1.3046 0.00000 32 1.3840 0.00000 33 1.5052 0.00000 34 1.6066 0.00000 35 1.6827 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3334 2.00000 2 -23.8126 2.00000 3 -23.7956 2.00000 4 -23.2598 2.00000 5 -14.3186 2.00000 6 -13.1658 2.00000 7 -13.0155 2.00000 8 -11.1104 2.00000 9 -10.2613 2.00000 10 -9.6113 2.00000 11 -9.3551 2.00000 12 -9.1982 2.00000 13 -9.1407 2.00000 14 -9.0846 2.00000 15 -8.7804 2.00000 16 -8.6066 2.00000 17 -8.1595 2.00000 18 -7.6426 2.00000 19 -7.5743 2.00000 20 -7.2462 2.00000 21 -7.0395 2.00000 22 -6.8917 2.00000 23 -6.1878 2.00340 24 -6.1547 2.00667 25 -5.8739 2.00008 26 0.2907 0.00000 27 0.3623 0.00000 28 0.5066 0.00000 29 0.7139 0.00000 30 0.7185 0.00000 31 0.9993 0.00000 32 1.3625 0.00000 33 1.5898 0.00000 34 1.6606 0.00000 35 1.6880 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3335 2.00000 2 -23.8125 2.00000 3 -23.7955 2.00000 4 -23.2599 2.00000 5 -14.3181 2.00000 6 -13.1669 2.00000 7 -13.0160 2.00000 8 -11.1097 2.00000 9 -10.2298 2.00000 10 -9.5960 2.00000 11 -9.4619 2.00000 12 -9.2755 2.00000 13 -9.1892 2.00000 14 -8.8960 2.00000 15 -8.7510 2.00000 16 -8.6046 2.00000 17 -8.1881 2.00000 18 -7.6410 2.00000 19 -7.5726 2.00000 20 -7.2460 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------------------------------------------------------------------------------------- Total -2.9766733 -2.8207588 -3.1071513 0.0095066 -0.1942644 -0.1908553 in kB -4.7691585 -4.5193559 -4.9782074 0.0152312 -0.3112460 -0.3057840 external PRESSURE = -4.7555739 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.980 0.004 4.218 2 1.235 2.976 0.005 4.216 3 1.238 2.967 0.005 4.210 4 1.235 2.978 0.005 4.218 5 0.672 0.956 0.306 1.934 6 0.671 0.954 0.307 1.932 7 0.673 0.955 0.304 1.933 8 0.673 0.957 0.308 1.938 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.25 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): 153.607 User time (sec): 152.843 System time (sec): 0.764 Elapsed time (sec): 153.802 Maximum memory used (kb): 885924. Average memory used (kb): N/A Minor page faults: 174144 Major page faults: 0 Voluntary context switches: 1962