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 2024.09.29 22:51:06 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 0.468 0.230 0.480- 5 1.65 6 1.65 2 0.531 0.476 0.386- 6 1.64 8 1.65 3 0.332 0.374 0.663- 7 1.64 5 1.64 4 0.315 0.621 0.584- 18 0.96 7 1.65 5 0.330 0.239 0.569- 9 1.49 10 1.49 3 1.64 1 1.65 6 0.591 0.331 0.435- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.273 0.519 0.707- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.527 0.641 0.390- 15 1.48 16 1.49 17 1.49 2 1.65 9 0.328 0.121 0.659- 5 1.49 10 0.213 0.240 0.476- 5 1.49 11 0.660 0.264 0.321- 6 1.49 12 0.686 0.350 0.550- 6 1.50 13 0.125 0.515 0.720- 7 1.49 14 0.339 0.560 0.834- 7 1.48 15 0.389 0.694 0.376- 8 1.48 16 0.603 0.692 0.273- 8 1.49 17 0.588 0.690 0.517- 8 1.49 18 0.312 0.716 0.591- 4 0.96 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) 0.468179490 0.230075700 0.479691750 0.531402910 0.475842520 0.385947750 0.332088050 0.373571070 0.662982760 0.314778460 0.620662660 0.584272470 0.330086080 0.239170820 0.568735720 0.590898530 0.331190660 0.434719720 0.272795630 0.519380090 0.707464760 0.527029260 0.641156750 0.390344770 0.328463820 0.120937540 0.658903870 0.212930950 0.240284480 0.476286660 0.659652860 0.263696890 0.320714130 0.685655830 0.349508870 0.550005330 0.124702760 0.515067880 0.719874570 0.339015090 0.560184180 0.833595690 0.389295170 0.693808730 0.376461510 0.603005100 0.691690560 0.272685370 0.588266220 0.689847230 0.517299630 0.311839930 0.716441330 0.591071510 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) 0.46817949 0.23007570 0.47969175 0.53140291 0.47584252 0.38594775 0.33208805 0.37357107 0.66298276 0.31477846 0.62066266 0.58427247 0.33008608 0.23917082 0.56873572 0.59089853 0.33119066 0.43471972 0.27279563 0.51938009 0.70746476 0.52702926 0.64115675 0.39034477 0.32846382 0.12093754 0.65890387 0.21293095 0.24028448 0.47628666 0.65965286 0.26369689 0.32071413 0.68565583 0.34950887 0.55000533 0.12470276 0.51506788 0.71987457 0.33901509 0.56018418 0.83359569 0.38929517 0.69380873 0.37646151 0.60300510 0.69169056 0.27268537 0.58826622 0.68984723 0.51729963 0.31183993 0.71644133 0.59107151 position of ions in cartesian coordinates (Angst): 4.68179490 2.30075700 4.79691750 5.31402910 4.75842520 3.85947750 3.32088050 3.73571070 6.62982760 3.14778460 6.20662660 5.84272470 3.30086080 2.39170820 5.68735720 5.90898530 3.31190660 4.34719720 2.72795630 5.19380090 7.07464760 5.27029260 6.41156750 3.90344770 3.28463820 1.20937540 6.58903870 2.12930950 2.40284480 4.76286660 6.59652860 2.63696890 3.20714130 6.85655830 3.49508870 5.50005330 1.24702760 5.15067880 7.19874570 3.39015090 5.60184180 8.33595690 3.89295170 6.93808730 3.76461510 6.03005100 6.91690560 2.72685370 5.88266220 6.89847230 5.17299630 3.11839930 7.16441330 5.91071510 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1338 Maximum index for augmentation-charges 4057 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3679593E+03 (-0.1432163E+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 = 986.09314715 -Hartree energ DENC = -2779.54109015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05445572 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00739642 eigenvalues EBANDS = -271.36462253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.95931176 eV energy without entropy = 367.96670818 energy(sigma->0) = 367.96177723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3640104E+03 (-0.3507779E+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 = 986.09314715 -Hartree energ DENC = -2779.54109015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05445572 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144971 eigenvalues EBANDS = -635.38383419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.94894623 eV energy without entropy = 3.94749652 energy(sigma->0) = 3.94846299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9929226E+02 (-0.9896019E+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 = 986.09314715 -Hartree energ DENC = -2779.54109015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05445572 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01918194 eigenvalues EBANDS = -734.69383056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.34331791 eV energy without entropy = -95.36249985 energy(sigma->0) = -95.34971189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4715563E+01 (-0.4705381E+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 = 986.09314715 -Hartree energ DENC = -2779.54109015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05445572 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02620214 eigenvalues EBANDS = -739.41641336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.05888051 eV energy without entropy = -100.08508265 energy(sigma->0) = -100.06761456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9229899E-01 (-0.9225820E-01) number of electron 50.0000028 magnetization augmentation part 2.6745908 magnetization Broyden mixing: rms(total) = 0.22214E+01 rms(broyden)= 0.22203E+01 rms(prec ) = 0.27329E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2779.54109015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05445572 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02562066 eigenvalues EBANDS = -739.50813087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.15117950 eV energy without entropy = -100.17680016 energy(sigma->0) = -100.15971972 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8601611E+01 (-0.3069380E+01) number of electron 50.0000026 magnetization augmentation part 2.1169262 magnetization Broyden mixing: rms(total) = 0.11635E+01 rms(broyden)= 0.11631E+01 rms(prec ) = 0.12999E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1758 1.1758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2882.72942572 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.74770713 PAW double counting = 3101.50458365 -3039.92151595 entropy T*S EENTRO = 0.02698657 eigenvalues EBANDS = -632.90620248 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.54956845 eV energy without entropy = -91.57655502 energy(sigma->0) = -91.55856398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8413419E+00 (-0.1875301E+00) number of electron 50.0000027 magnetization augmentation part 2.0263439 magnetization Broyden mixing: rms(total) = 0.48335E+00 rms(broyden)= 0.48328E+00 rms(prec ) = 0.59324E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2691 1.1483 1.3899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2909.89855842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.86456812 PAW double counting = 4728.47385830 -4667.01583108 entropy T*S EENTRO = 0.02715903 eigenvalues EBANDS = -606.88772085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70822655 eV energy without entropy = -90.73538558 energy(sigma->0) = -90.71727956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4046803E+00 (-0.5709683E-01) number of electron 50.0000026 magnetization augmentation part 2.0503438 magnetization Broyden mixing: rms(total) = 0.16571E+00 rms(broyden)= 0.16569E+00 rms(prec ) = 0.23162E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 2.1919 1.1060 1.1060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2925.20465095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.09829832 PAW double counting = 5441.46420354 -5380.00625906 entropy T*S EENTRO = 0.02616232 eigenvalues EBANDS = -592.40959877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30354625 eV energy without entropy = -90.32970857 energy(sigma->0) = -90.31226702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9591676E-01 (-0.1441488E-01) number of electron 50.0000025 magnetization augmentation part 2.0533066 magnetization Broyden mixing: rms(total) = 0.43580E-01 rms(broyden)= 0.43553E-01 rms(prec ) = 0.90758E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 2.3675 1.1110 1.1110 1.4674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2941.69175624 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12921806 PAW double counting = 5737.64692944 -5676.24530872 entropy T*S EENTRO = 0.02626892 eigenvalues EBANDS = -576.80127931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20762950 eV energy without entropy = -90.23389842 energy(sigma->0) = -90.21638580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8372568E-02 (-0.4679053E-02) number of electron 50.0000025 magnetization augmentation part 2.0421813 magnetization Broyden mixing: rms(total) = 0.32537E-01 rms(broyden)= 0.32522E-01 rms(prec ) = 0.57268E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5964 2.3871 2.3871 0.9305 1.1385 1.1385 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2951.01709501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50970682 PAW double counting = 5771.39986867 -5710.01107779 entropy T*S EENTRO = 0.02660011 eigenvalues EBANDS = -567.83555807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19925693 eV energy without entropy = -90.22585704 energy(sigma->0) = -90.20812363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3877155E-02 (-0.8118954E-03) number of electron 50.0000026 magnetization augmentation part 2.0462803 magnetization Broyden mixing: rms(total) = 0.12066E-01 rms(broyden)= 0.12061E-01 rms(prec ) = 0.31140E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5812 2.6785 2.2235 0.9595 1.2554 1.1850 1.1850 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2952.64603708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46223557 PAW double counting = 5710.91817550 -5649.48836026 entropy T*S EENTRO = 0.02726184 eigenvalues EBANDS = -566.20470799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20313408 eV energy without entropy = -90.23039592 energy(sigma->0) = -90.21222136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3132139E-02 (-0.4728564E-03) number of electron 50.0000025 magnetization augmentation part 2.0488298 magnetization Broyden mixing: rms(total) = 0.12812E-01 rms(broyden)= 0.12806E-01 rms(prec ) = 0.23236E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5397 2.7470 2.5882 0.9664 1.1655 1.1655 1.0728 1.0728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2955.09356457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53098791 PAW double counting = 5711.58069853 -5650.14083081 entropy T*S EENTRO = 0.02753151 eigenvalues EBANDS = -563.83938714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20626622 eV energy without entropy = -90.23379773 energy(sigma->0) = -90.21544339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.3061762E-02 (-0.1516287E-03) number of electron 50.0000026 magnetization augmentation part 2.0468229 magnetization Broyden mixing: rms(total) = 0.67347E-02 rms(broyden)= 0.67320E-02 rms(prec ) = 0.14435E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7095 3.8298 2.4116 2.2707 0.9352 1.0906 1.0906 1.0238 1.0238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2956.08947730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53180909 PAW double counting = 5703.20866668 -5641.76764949 entropy T*S EENTRO = 0.02710464 eigenvalues EBANDS = -562.84807996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20932798 eV energy without entropy = -90.23643262 energy(sigma->0) = -90.21836286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3469377E-02 (-0.1100355E-03) number of electron 50.0000026 magnetization augmentation part 2.0459986 magnetization Broyden mixing: rms(total) = 0.51148E-02 rms(broyden)= 0.51131E-02 rms(prec ) = 0.86133E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7114 4.4474 2.4729 2.3909 1.1523 1.1523 1.0563 0.8801 0.9255 0.9255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2957.58396754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56676150 PAW double counting = 5711.92551957 -5650.48330912 entropy T*S EENTRO = 0.02692003 eigenvalues EBANDS = -561.39302015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21279736 eV energy without entropy = -90.23971739 energy(sigma->0) = -90.22177070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2442316E-02 (-0.3051413E-04) number of electron 50.0000025 magnetization augmentation part 2.0458081 magnetization Broyden mixing: rms(total) = 0.32118E-02 rms(broyden)= 0.32111E-02 rms(prec ) = 0.53689E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8327 5.5102 2.7212 2.0843 1.8255 1.0250 1.0250 1.1362 1.1362 0.9827 0.8802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2957.85034978 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56534131 PAW double counting = 5710.71665974 -5649.27641298 entropy T*S EENTRO = 0.02694047 eigenvalues EBANDS = -561.12571678 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21523968 eV energy without entropy = -90.24218014 energy(sigma->0) = -90.22421983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1657324E-02 (-0.4676696E-04) number of electron 50.0000025 magnetization augmentation part 2.0472475 magnetization Broyden mixing: rms(total) = 0.31061E-02 rms(broyden)= 0.31036E-02 rms(prec ) = 0.43723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8759 6.1100 2.9043 2.5166 1.7727 1.0259 1.0259 1.1413 1.1413 1.0792 1.0046 0.9127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2957.74866374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54934768 PAW double counting = 5706.68759248 -5645.24470926 entropy T*S EENTRO = 0.02702389 eigenvalues EBANDS = -561.21578640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21689700 eV energy without entropy = -90.24392089 energy(sigma->0) = -90.22590497 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.6533356E-03 (-0.1265643E-04) number of electron 50.0000025 magnetization augmentation part 2.0466083 magnetization Broyden mixing: rms(total) = 0.14411E-02 rms(broyden)= 0.14402E-02 rms(prec ) = 0.19922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8836 6.3784 3.0103 2.3267 1.9041 1.0599 1.0599 1.5418 1.1705 1.1705 1.2226 0.8908 0.8674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2957.91147317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55642086 PAW double counting = 5711.05066928 -5649.60967396 entropy T*S EENTRO = 0.02686863 eigenvalues EBANDS = -561.05866032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21755034 eV energy without entropy = -90.24441897 energy(sigma->0) = -90.22650655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.4188937E-03 (-0.9044449E-05) number of electron 50.0000026 magnetization augmentation part 2.0466000 magnetization Broyden mixing: rms(total) = 0.88144E-03 rms(broyden)= 0.88059E-03 rms(prec ) = 0.11867E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9633 7.1305 3.8567 2.5870 2.2265 1.5141 1.0444 1.0444 1.0825 1.0825 1.0665 1.0665 0.9105 0.9105 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2957.83716831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55205516 PAW double counting = 5710.85806687 -5649.41627983 entropy T*S EENTRO = 0.02672391 eigenvalues EBANDS = -561.12966538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21796923 eV energy without entropy = -90.24469314 energy(sigma->0) = -90.22687720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8907117E-04 (-0.6097720E-06) number of electron 50.0000026 magnetization augmentation part 2.0465973 magnetization Broyden mixing: rms(total) = 0.65677E-03 rms(broyden)= 0.65672E-03 rms(prec ) = 0.87073E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9682 7.3288 4.0890 2.5245 2.4204 1.6517 1.2531 1.2531 1.0691 1.0691 1.0957 1.0957 0.9188 0.8931 0.8931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2957.83491748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55181663 PAW double counting = 5711.13217990 -5649.69049963 entropy T*S EENTRO = 0.02672523 eigenvalues EBANDS = -561.13166130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21805830 eV energy without entropy = -90.24478353 energy(sigma->0) = -90.22696671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.7258778E-04 (-0.2008700E-05) number of electron 50.0000026 magnetization augmentation part 2.0466756 magnetization Broyden mixing: rms(total) = 0.51257E-03 rms(broyden)= 0.51206E-03 rms(prec ) = 0.67075E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9668 7.5942 4.3612 2.6896 2.5631 1.8911 1.1119 1.1119 0.9720 0.9720 1.1720 1.1720 1.1500 0.8866 0.8866 0.9681 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2957.81496912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55089678 PAW double counting = 5710.68431102 -5649.24240483 entropy T*S EENTRO = 0.02675020 eigenvalues EBANDS = -561.15101329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21813089 eV energy without entropy = -90.24488109 energy(sigma->0) = -90.22704762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2982392E-04 (-0.4261073E-06) number of electron 50.0000025 magnetization augmentation part 2.0466287 magnetization Broyden mixing: rms(total) = 0.31295E-03 rms(broyden)= 0.31283E-03 rms(prec ) = 0.40707E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9585 7.7544 4.5891 2.7821 2.6127 1.9601 1.5333 1.0577 1.0577 1.0298 1.0298 1.1458 1.1458 0.9328 0.9328 0.8859 0.8859 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2957.82362406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55170052 PAW double counting = 5710.94008754 -5649.49840174 entropy T*S EENTRO = 0.02670570 eigenvalues EBANDS = -561.14292702 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21816071 eV energy without entropy = -90.24486641 energy(sigma->0) = -90.22706261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.9852343E-05 (-0.3256026E-06) number of electron 50.0000025 magnetization augmentation part 2.0466287 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 986.09314715 -Hartree energ DENC = -2957.82538324 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55177335 PAW double counting = 5710.86391341 -5649.42226165 entropy T*S EENTRO = 0.02667073 eigenvalues EBANDS = -561.14118151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21817057 eV energy without entropy = -90.24484129 energy(sigma->0) = -90.22706081 -------------------------------------------------------------------------------------------------------- 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 -79.6298 2 -79.5415 3 -79.7400 4 -79.6939 5 -93.1622 6 -93.0735 7 -93.0289 8 -92.4873 9 -39.7125 10 -39.7257 11 -39.5715 12 -39.5778 13 -39.6040 14 -39.6215 15 -39.3761 16 -39.3126 17 -39.5337 18 -44.2094 E-fermi : -5.6982 XC(G=0): -2.6297 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3343 2.00000 2 -23.9824 2.00000 3 -23.6204 2.00000 4 -23.2856 2.00000 5 -14.0752 2.00000 6 -13.4141 2.00000 7 -12.5666 2.00000 8 -11.4906 2.00000 9 -10.4237 2.00000 10 -10.0406 2.00000 11 -9.4372 2.00000 12 -9.3063 2.00000 13 -8.8443 2.00000 14 -8.6754 2.00000 15 -8.4354 2.00000 16 -8.1739 2.00000 17 -7.8236 2.00000 18 -7.3326 2.00000 19 -7.1742 2.00000 20 -7.0379 2.00000 21 -6.8362 2.00000 22 -6.2766 2.00034 23 -6.1054 2.01421 24 -6.0202 2.04520 25 -5.8436 1.93781 26 0.0036 0.00000 27 0.1930 0.00000 28 0.4410 0.00000 29 0.6207 0.00000 30 0.8907 0.00000 31 1.2590 0.00000 32 1.3626 0.00000 33 1.4420 0.00000 34 1.5902 0.00000 35 1.7442 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3348 2.00000 2 -23.9829 2.00000 3 -23.6209 2.00000 4 -23.2861 2.00000 5 -14.0755 2.00000 6 -13.4144 2.00000 7 -12.5670 2.00000 8 -11.4912 2.00000 9 -10.4225 2.00000 10 -10.0416 2.00000 11 -9.4387 2.00000 12 -9.3073 2.00000 13 -8.8438 2.00000 14 -8.6751 2.00000 15 -8.4358 2.00000 16 -8.1745 2.00000 17 -7.8244 2.00000 18 -7.3334 2.00000 19 -7.1754 2.00000 20 -7.0405 2.00000 21 -6.8373 2.00000 22 -6.2773 2.00033 23 -6.1017 2.01511 24 -6.0207 2.04497 25 -5.8485 1.95306 26 0.1097 0.00000 27 0.2813 0.00000 28 0.4270 0.00000 29 0.6488 0.00000 30 0.7653 0.00000 31 1.0068 0.00000 32 1.3327 0.00000 33 1.4103 0.00000 34 1.6375 0.00000 35 1.8543 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.425E+02 0.198E+03 0.636E+02 0.460E+02 -.219E+03 -.724E+02 -.349E+01 0.210E+02 0.879E+01 -.341E-03 -.113E-02 -.603E-05 -.498E+02 -.394E+02 0.139E+03 0.389E+02 0.360E+02 -.150E+03 0.108E+02 0.326E+01 0.109E+02 -.375E-03 0.105E-02 -.124E-03 0.320E+02 0.618E+02 -.152E+03 -.193E+02 -.646E+02 0.162E+03 -.128E+02 0.259E+01 -.978E+01 -.393E-03 0.129E-02 0.804E-03 0.633E+02 -.133E+03 0.287E+02 -.542E+02 0.112E+03 -.561E+02 -.912E+01 0.209E+02 0.275E+02 -.686E-03 0.299E-03 0.485E-03 0.118E+03 0.139E+03 -.107E+02 -.120E+03 -.141E+03 0.106E+02 0.229E+01 0.234E+01 0.117E+00 0.155E-03 0.424E-03 0.394E-03 -.168E+03 0.607E+02 0.321E+02 0.172E+03 -.615E+02 -.322E+02 -.357E+01 0.746E+00 0.467E-01 -.195E-03 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3.30086 2.39171 5.68736 0.098743 -0.018309 0.017571 5.90899 3.31191 4.34720 0.043113 -0.017212 -0.044531 2.72796 5.19380 7.07465 0.029677 0.071180 -0.045059 5.27029 6.41157 3.90345 0.009479 0.012937 -0.167235 3.28464 1.20938 6.58904 -0.049130 -0.041914 -0.012397 2.12931 2.40284 4.76287 0.020310 0.027701 0.056375 6.59653 2.63697 3.20714 -0.053683 0.088817 0.047828 6.85656 3.49509 5.50005 -0.159343 0.030060 -0.116896 1.24703 5.15068 7.19875 -0.058908 -0.088791 0.076602 3.39015 5.60184 8.33596 -0.008839 -0.017079 0.148078 3.89295 6.93809 3.76462 0.032372 0.000424 -0.214138 6.03005 6.91691 2.72685 0.223218 -0.006187 -0.010983 5.88266 6.89847 5.17300 0.076656 0.054601 -0.021043 3.11840 7.16441 5.91072 -0.082493 0.368260 0.138461 ----------------------------------------------------------------------------------- total drift: 0.006541 -0.000645 -0.015593 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2181705659 eV energy without entropy= -90.2448412942 energy(sigma->0) = -90.22706081 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.239 2.963 0.005 4.208 2 1.232 2.975 0.005 4.211 3 1.233 2.982 0.005 4.220 4 1.243 2.965 0.010 4.218 5 0.672 0.955 0.305 1.932 6 0.669 0.949 0.303 1.921 7 0.674 0.968 0.306 1.947 8 0.687 0.975 0.204 1.866 9 0.153 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.150 0.001 0.000 0.151 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.153 0.001 0.000 0.154 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.156 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.74 1.14 26.06 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.893 User time (sec): 159.085 System time (sec): 0.808 Elapsed time (sec): 160.194 Maximum memory used (kb): 890752. Average memory used (kb): N/A Minor page faults: 172443 Major page faults: 0 Voluntary context switches: 4309