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 09:31:36 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 0.262 0.492- 6 1.63 5 1.64 2 0.563 0.506 0.434- 6 1.63 8 1.64 3 0.279 0.350 0.667- 7 1.63 5 1.63 4 0.215 0.576 0.551- 18 0.97 7 1.66 5 0.326 0.230 0.567- 10 1.48 9 1.48 3 1.63 1 1.64 6 0.600 0.348 0.450- 11 1.49 12 1.49 2 1.63 1 1.63 7 0.234 0.504 0.699- 14 1.49 13 1.49 3 1.63 4 1.66 8 0.588 0.666 0.403- 15 1.48 16 1.49 17 1.50 2 1.64 9 0.344 0.109 0.650- 5 1.48 10 0.224 0.213 0.462- 5 1.48 11 0.650 0.297 0.318- 6 1.49 12 0.703 0.332 0.557- 6 1.49 13 0.107 0.502 0.777- 7 1.49 14 0.342 0.572 0.776- 7 1.49 15 0.469 0.742 0.448- 8 1.48 16 0.610 0.685 0.256- 8 1.49 17 0.709 0.714 0.478- 8 1.50 18 0.178 0.665 0.544- 4 0.97 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) 0.468077600 0.261766170 0.492147870 0.563452680 0.506218800 0.433522810 0.279402260 0.350327560 0.667458410 0.215099660 0.576359630 0.551427920 0.326118160 0.230329640 0.567208620 0.600087730 0.348099020 0.449583980 0.234303650 0.503896350 0.699040970 0.588449270 0.665945060 0.403150870 0.344182320 0.108802370 0.649802520 0.223575690 0.212961000 0.462360970 0.649804760 0.296809080 0.318445850 0.702659970 0.331707360 0.556892830 0.107352710 0.502072640 0.777318740 0.342165430 0.572107230 0.776199860 0.469113090 0.741903750 0.447968350 0.609629470 0.684541310 0.256464270 0.708896430 0.713590200 0.478400930 0.177715030 0.665080570 0.543662550 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) 0.46807760 0.26176617 0.49214787 0.56345268 0.50621880 0.43352281 0.27940226 0.35032756 0.66745841 0.21509966 0.57635963 0.55142792 0.32611816 0.23032964 0.56720862 0.60008773 0.34809902 0.44958398 0.23430365 0.50389635 0.69904097 0.58844927 0.66594506 0.40315087 0.34418232 0.10880237 0.64980252 0.22357569 0.21296100 0.46236097 0.64980476 0.29680908 0.31844585 0.70265997 0.33170736 0.55689283 0.10735271 0.50207264 0.77731874 0.34216543 0.57210723 0.77619986 0.46911309 0.74190375 0.44796835 0.60962947 0.68454131 0.25646427 0.70889643 0.71359020 0.47840093 0.17771503 0.66508057 0.54366255 position of ions in cartesian coordinates (Angst): 4.68077600 2.61766170 4.92147870 5.63452680 5.06218800 4.33522810 2.79402260 3.50327560 6.67458410 2.15099660 5.76359630 5.51427920 3.26118160 2.30329640 5.67208620 6.00087730 3.48099020 4.49583980 2.34303650 5.03896350 6.99040970 5.88449270 6.65945060 4.03150870 3.44182320 1.08802370 6.49802520 2.23575690 2.12961000 4.62360970 6.49804760 2.96809080 3.18445850 7.02659970 3.31707360 5.56892830 1.07352710 5.02072640 7.77318740 3.42165430 5.72107230 7.76199860 4.69113090 7.41903750 4.47968350 6.09629470 6.84541310 2.56464270 7.08896430 7.13590200 4.78400930 1.77715030 6.65080570 5.43662550 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1335 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3665783E+03 (-0.1431057E+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 = 858.62980899 -Hartree energ DENC = -2651.35422645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82000357 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00817349 eigenvalues EBANDS = -273.25025862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.57831897 eV energy without entropy = 366.57014548 energy(sigma->0) = 366.57559447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3661461E+03 (-0.3551748E+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 = 858.62980899 -Hartree energ DENC = -2651.35422645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82000357 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00280853 eigenvalues EBANDS = -639.39099827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.43221437 eV energy without entropy = 0.42940583 energy(sigma->0) = 0.43127819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.9653258E+02 (-0.9624277E+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 = 858.62980899 -Hartree energ DENC = -2651.35422645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82000357 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02360910 eigenvalues EBANDS = -735.94437910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.10036589 eV energy without entropy = -96.12397499 energy(sigma->0) = -96.10823559 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4305155E+01 (-0.4296816E+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 = 858.62980899 -Hartree energ DENC = -2651.35422645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82000357 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02732843 eigenvalues EBANDS = -740.25325311 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.40552057 eV energy without entropy = -100.43284900 energy(sigma->0) = -100.41463005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8491230E-01 (-0.8488344E-01) number of electron 50.0000028 magnetization augmentation part 2.6931058 magnetization Broyden mixing: rms(total) = 0.22456E+01 rms(broyden)= 0.22445E+01 rms(prec ) = 0.27598E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2651.35422645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82000357 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02725082 eigenvalues EBANDS = -740.33808780 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.49043287 eV energy without entropy = -100.51768369 energy(sigma->0) = -100.49951648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8790797E+01 (-0.3150902E+01) number of electron 50.0000024 magnetization augmentation part 2.1304676 magnetization Broyden mixing: rms(total) = 0.11774E+01 rms(broyden)= 0.11770E+01 rms(prec ) = 0.13154E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1712 1.1712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2756.21626187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62992680 PAW double counting = 3129.04660418 -3067.49869162 entropy T*S EENTRO = 0.02595995 eigenvalues EBANDS = -631.95213322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69963559 eV energy without entropy = -91.72559554 energy(sigma->0) = -91.70828891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8601212E+00 (-0.1840301E+00) number of electron 50.0000022 magnetization augmentation part 2.0435727 magnetization Broyden mixing: rms(total) = 0.48628E+00 rms(broyden)= 0.48617E+00 rms(prec ) = 0.59753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2578 1.1213 1.3942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2783.24849287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.76237429 PAW double counting = 4782.75769762 -4721.34369141 entropy T*S EENTRO = 0.02531437 eigenvalues EBANDS = -606.05767656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83951438 eV energy without entropy = -90.86482874 energy(sigma->0) = -90.84795250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4116321E+00 (-0.5423736E-01) number of electron 50.0000023 magnetization augmentation part 2.0623254 magnetization Broyden mixing: rms(total) = 0.18092E+00 rms(broyden)= 0.18088E+00 rms(prec ) = 0.24868E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4124 2.1065 1.0653 1.0653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2798.98552206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.03174924 PAW double counting = 5503.97919427 -5442.57741289 entropy T*S EENTRO = 0.02474762 eigenvalues EBANDS = -591.16559864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42788227 eV energy without entropy = -90.45262989 energy(sigma->0) = -90.43613147 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9025854E-01 (-0.1584457E-01) number of electron 50.0000022 magnetization augmentation part 2.0721532 magnetization Broyden mixing: rms(total) = 0.59904E-01 rms(broyden)= 0.59797E-01 rms(prec ) = 0.11265E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 2.2605 1.1226 1.1226 0.7887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2813.24492035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95550130 PAW double counting = 5822.83194809 -5761.47874512 entropy T*S EENTRO = 0.02619314 eigenvalues EBANDS = -577.69256097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33762372 eV energy without entropy = -90.36381686 energy(sigma->0) = -90.34635477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1609756E-01 (-0.3639378E-02) number of electron 50.0000022 magnetization augmentation part 2.0643675 magnetization Broyden mixing: rms(total) = 0.35756E-01 rms(broyden)= 0.35746E-01 rms(prec ) = 0.72532E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3558 2.1872 1.7368 1.0477 1.0477 0.7598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2819.76467925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27395228 PAW double counting = 5874.98819184 -5813.65726741 entropy T*S EENTRO = 0.02454818 eigenvalues EBANDS = -571.45123199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32152616 eV energy without entropy = -90.34607434 energy(sigma->0) = -90.32970889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1943582E-02 (-0.1582972E-02) number of electron 50.0000023 magnetization augmentation part 2.0579190 magnetization Broyden mixing: rms(total) = 0.27545E-01 rms(broyden)= 0.27497E-01 rms(prec ) = 0.53730E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3942 2.3381 2.3381 1.0426 1.0426 0.8019 0.8019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2824.78358617 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41855989 PAW double counting = 5846.34831491 -5785.00142979 entropy T*S EENTRO = 0.02405141 eigenvalues EBANDS = -566.59434018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32346974 eV energy without entropy = -90.34752115 energy(sigma->0) = -90.33148688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2456227E-02 (-0.3647176E-03) number of electron 50.0000022 magnetization augmentation part 2.0601949 magnetization Broyden mixing: rms(total) = 0.17343E-01 rms(broyden)= 0.17271E-01 rms(prec ) = 0.35369E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3943 2.5112 2.5112 1.1837 1.1837 0.9712 0.6995 0.6995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2827.24110752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46611078 PAW double counting = 5815.68203700 -5754.31414681 entropy T*S EENTRO = 0.02499919 eigenvalues EBANDS = -564.20877880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32592597 eV energy without entropy = -90.35092516 energy(sigma->0) = -90.33425903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2980607E-02 (-0.3640342E-03) number of electron 50.0000022 magnetization augmentation part 2.0629200 magnetization Broyden mixing: rms(total) = 0.11781E-01 rms(broyden)= 0.11764E-01 rms(prec ) = 0.22094E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3932 2.7608 2.4560 1.3365 1.1342 1.1342 0.9276 0.6980 0.6980 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2828.60355565 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47692944 PAW double counting = 5798.57876499 -5737.19510181 entropy T*S EENTRO = 0.02424844 eigenvalues EBANDS = -562.87515217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32890657 eV energy without entropy = -90.35315501 energy(sigma->0) = -90.33698939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3068283E-02 (-0.1960595E-03) number of electron 50.0000022 magnetization augmentation part 2.0616125 magnetization Broyden mixing: rms(total) = 0.58056E-02 rms(broyden)= 0.58026E-02 rms(prec ) = 0.12683E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5736 4.0801 2.4754 2.0386 1.1467 1.1467 1.0081 0.9092 0.6787 0.6787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2830.25334217 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51847434 PAW double counting = 5802.41838171 -5741.03690979 entropy T*S EENTRO = 0.02435244 eigenvalues EBANDS = -561.26789158 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33197486 eV energy without entropy = -90.35632729 energy(sigma->0) = -90.34009234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3030757E-02 (-0.1163749E-03) number of electron 50.0000022 magnetization augmentation part 2.0599719 magnetization Broyden mixing: rms(total) = 0.64735E-02 rms(broyden)= 0.64681E-02 rms(prec ) = 0.10391E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6002 4.4446 2.5472 2.3410 1.1405 1.1405 1.0355 1.0355 0.9330 0.6919 0.6919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2831.28602838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52672945 PAW double counting = 5800.88691854 -5739.50464864 entropy T*S EENTRO = 0.02420757 eigenvalues EBANDS = -560.24714434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33500561 eV energy without entropy = -90.35921318 energy(sigma->0) = -90.34307480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.1976801E-02 (-0.5991768E-04) number of electron 50.0000022 magnetization augmentation part 2.0612274 magnetization Broyden mixing: rms(total) = 0.36777E-02 rms(broyden)= 0.36606E-02 rms(prec ) = 0.64127E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7074 5.6531 2.7082 2.3347 1.6986 1.1032 1.1032 0.9437 0.9437 0.9078 0.6924 0.6924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2831.40478830 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51903800 PAW double counting = 5800.02044865 -5738.63621786 entropy T*S EENTRO = 0.02445499 eigenvalues EBANDS = -560.12487808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33698241 eV energy without entropy = -90.36143741 energy(sigma->0) = -90.34513408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1463427E-02 (-0.3988496E-04) number of electron 50.0000022 magnetization augmentation part 2.0615767 magnetization Broyden mixing: rms(total) = 0.41713E-02 rms(broyden)= 0.41697E-02 rms(prec ) = 0.56377E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6615 5.8055 2.8841 2.2124 1.9731 1.1255 1.1255 0.8320 0.8320 0.9583 0.8229 0.6836 0.6836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2831.36648860 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50839401 PAW double counting = 5797.52999347 -5736.14527352 entropy T*S EENTRO = 0.02435443 eigenvalues EBANDS = -560.15438584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33844584 eV energy without entropy = -90.36280027 energy(sigma->0) = -90.34656399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.4823493E-03 (-0.7909198E-05) number of electron 50.0000022 magnetization augmentation part 2.0614263 magnetization Broyden mixing: rms(total) = 0.23000E-02 rms(broyden)= 0.22996E-02 rms(prec ) = 0.32279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7079 6.2572 2.9710 2.3630 1.5326 1.5326 1.0552 1.0552 1.1600 1.1600 0.6902 0.6902 0.8678 0.8678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2831.38170848 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50728672 PAW double counting = 5798.75693675 -5737.37239483 entropy T*S EENTRO = 0.02434759 eigenvalues EBANDS = -560.13835613 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33892819 eV energy without entropy = -90.36327578 energy(sigma->0) = -90.34704405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3879282E-03 (-0.2131819E-04) number of electron 50.0000022 magnetization augmentation part 2.0607924 magnetization Broyden mixing: rms(total) = 0.18561E-02 rms(broyden)= 0.18519E-02 rms(prec ) = 0.24194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7364 6.6351 3.2905 2.4183 2.2269 1.0202 1.0202 1.1232 1.1232 1.0976 1.0976 1.0127 0.8635 0.6902 0.6902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2831.44510564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51093158 PAW double counting = 5801.24330157 -5739.85944594 entropy T*S EENTRO = 0.02430327 eigenvalues EBANDS = -560.07826114 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33931612 eV energy without entropy = -90.36361939 energy(sigma->0) = -90.34741721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.1510832E-03 (-0.2557917E-05) number of electron 50.0000022 magnetization augmentation part 2.0608725 magnetization Broyden mixing: rms(total) = 0.11131E-02 rms(broyden)= 0.11130E-02 rms(prec ) = 0.14182E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7757 7.1532 3.7002 2.4165 2.4165 1.1127 1.1127 1.1612 1.1612 1.2063 1.2063 0.9758 0.6909 0.6909 0.8154 0.8154 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2831.43621732 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51005622 PAW double counting = 5800.62854253 -5739.24440421 entropy T*S EENTRO = 0.02431628 eigenvalues EBANDS = -560.08672089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33946720 eV energy without entropy = -90.36378348 energy(sigma->0) = -90.34757263 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 576 total energy-change (2. order) :-0.7655809E-04 (-0.2470783E-05) number of electron 50.0000022 magnetization augmentation part 2.0609187 magnetization Broyden mixing: rms(total) = 0.52925E-03 rms(broyden)= 0.52771E-03 rms(prec ) = 0.80564E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8223 7.4698 4.2595 2.6273 2.2550 1.9274 1.0964 1.0964 1.1097 1.1097 1.1178 1.0268 1.0268 0.6901 0.6901 0.8269 0.8269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2831.42925976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50972625 PAW double counting = 5800.01174172 -5738.62759711 entropy T*S EENTRO = 0.02429923 eigenvalues EBANDS = -560.09341428 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33954376 eV energy without entropy = -90.36384299 energy(sigma->0) = -90.34764350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.5122137E-04 (-0.5345378E-06) number of electron 50.0000022 magnetization augmentation part 2.0609296 magnetization Broyden mixing: rms(total) = 0.16099E-03 rms(broyden)= 0.15923E-03 rms(prec ) = 0.24520E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8552 7.7369 4.5872 2.7848 2.4922 2.1326 1.0964 1.0964 1.3709 1.1227 1.1227 0.6902 0.6902 0.9889 0.9889 0.8973 0.8703 0.8703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2831.43121951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51014000 PAW double counting = 5799.87793929 -5738.49388638 entropy T*S EENTRO = 0.02431742 eigenvalues EBANDS = -560.09184599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33959498 eV energy without entropy = -90.36391240 energy(sigma->0) = -90.34770079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1647197E-04 (-0.3447013E-06) number of electron 50.0000022 magnetization augmentation part 2.0609670 magnetization Broyden mixing: rms(total) = 0.10392E-03 rms(broyden)= 0.10372E-03 rms(prec ) = 0.14744E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8333 7.7614 4.8004 2.8448 2.5256 2.0226 1.1095 1.1095 1.1438 1.1438 1.2831 1.2831 0.6903 0.6903 0.9670 0.9670 0.9182 0.8696 0.8696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2831.41981093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50963304 PAW double counting = 5799.48202425 -5738.09788030 entropy T*S EENTRO = 0.02431676 eigenvalues EBANDS = -560.10285447 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33961145 eV energy without entropy = -90.36392822 energy(sigma->0) = -90.34771704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2465637E-05 (-0.6715007E-07) number of electron 50.0000022 magnetization augmentation part 2.0609670 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.62980899 -Hartree energ DENC = -2831.42017458 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50961408 PAW double counting = 5799.45574231 -5738.07159715 entropy T*S EENTRO = 0.02431559 eigenvalues EBANDS = -560.10247436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33961392 eV energy without entropy = -90.36392951 energy(sigma->0) = -90.34771912 -------------------------------------------------------------------------------------------------------- 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 -79.6555 2 -79.6197 3 -79.6293 4 -79.5012 5 -93.0334 6 -93.0603 7 -92.9186 8 -92.7166 9 -39.6328 10 -39.5938 11 -39.5484 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------------------------------------------------------------------------------------- Total -2.6994296 -2.2890340 -3.1512876 -0.2445373 0.1251549 0.0672312 in kB -4.3249649 -3.6674384 -5.0489215 -0.3917920 0.2005204 0.1077163 external PRESSURE = -4.3471082 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 1.232 2.986 0.004 4.223 2 1.230 2.985 0.004 4.220 3 1.232 2.989 0.004 4.226 4 1.242 2.953 0.010 4.206 5 0.671 0.963 0.317 1.951 6 0.667 0.958 0.316 1.941 7 0.672 0.962 0.305 1.939 8 0.686 0.977 0.205 1.868 9 0.153 0.001 0.000 0.154 10 0.154 0.001 0.000 0.154 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.79 1.17 26.11 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.558 User time (sec): 160.706 System time (sec): 0.852 Elapsed time (sec): 161.684 Maximum memory used (kb): 893360. Average memory used (kb): N/A Minor page faults: 151090 Major page faults: 0 Voluntary context switches: 2475