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 20:29:36 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 0.470 0.230 0.484- 5 1.64 6 1.64 2 0.565 0.461 0.382- 8 1.62 6 1.64 3 0.328 0.369 0.666- 7 1.56 5 1.64 4 0.317 0.614 0.592- 7 1.55 5 0.332 0.235 0.573- 9 1.48 10 1.48 3 1.64 1 1.64 6 0.604 0.313 0.438- 11 1.47 12 1.48 2 1.64 1 1.64 7 0.279 0.512 0.701- 13 1.45 14 1.46 4 1.55 3 1.56 8 0.522 0.616 0.406- 16 1.35 17 1.41 2 1.62 9 0.330 0.117 0.662- 5 1.48 10 0.216 0.235 0.480- 5 1.48 11 0.667 0.237 0.328- 6 1.47 12 0.694 0.328 0.555- 6 1.48 13 0.134 0.509 0.705- 7 1.45 14 0.344 0.551 0.827- 7 1.46 15 0.353 0.794 0.368- 16 0.553 0.689 0.297- 8 1.35 17 0.583 0.677 0.517- 8 1.41 18 0.321 0.786 0.550- 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) 0.469620890 0.230050220 0.484133110 0.565458190 0.461286190 0.381563600 0.328147890 0.368821940 0.666252320 0.316529960 0.614430850 0.592120850 0.331690290 0.234570240 0.572866670 0.603713710 0.312747350 0.438288850 0.278543690 0.512008040 0.701441080 0.521650740 0.615616120 0.405521150 0.330027620 0.116998730 0.661985150 0.216363260 0.235288040 0.480203830 0.666655030 0.237309150 0.328353540 0.694183590 0.327563930 0.554614090 0.133674590 0.509105450 0.704795560 0.343618810 0.551118290 0.826518610 0.352943630 0.793979880 0.367697830 0.553310320 0.689100190 0.297409310 0.582735260 0.676782830 0.516792530 0.321218660 0.785740520 0.550499910 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) 0.46962089 0.23005022 0.48413311 0.56545819 0.46128619 0.38156360 0.32814789 0.36882194 0.66625232 0.31652996 0.61443085 0.59212085 0.33169029 0.23457024 0.57286667 0.60371371 0.31274735 0.43828885 0.27854369 0.51200804 0.70144108 0.52165074 0.61561612 0.40552115 0.33002762 0.11699873 0.66198515 0.21636326 0.23528804 0.48020383 0.66665503 0.23730915 0.32835354 0.69418359 0.32756393 0.55461409 0.13367459 0.50910545 0.70479556 0.34361881 0.55111829 0.82651861 0.35294363 0.79397988 0.36769783 0.55331032 0.68910019 0.29740931 0.58273526 0.67678283 0.51679253 0.32121866 0.78574052 0.55049991 position of ions in cartesian coordinates (Angst): 4.69620890 2.30050220 4.84133110 5.65458190 4.61286190 3.81563600 3.28147890 3.68821940 6.66252320 3.16529960 6.14430850 5.92120850 3.31690290 2.34570240 5.72866670 6.03713710 3.12747350 4.38288850 2.78543690 5.12008040 7.01441080 5.21650740 6.15616120 4.05521150 3.30027620 1.16998730 6.61985150 2.16363260 2.35288040 4.80203830 6.66655030 2.37309150 3.28353540 6.94183590 3.27563930 5.54614090 1.33674590 5.09105450 7.04795560 3.43618810 5.51118290 8.26518610 3.52943630 7.93979880 3.67697830 5.53310320 6.89100190 2.97409310 5.82735260 6.76782830 5.16792530 3.21218660 7.85740520 5.50499910 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1344 Maximum index for augmentation-charges 4061 (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) : 0.3715182E+03 (-0.1425594E+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 = 945.53484358 -Hartree energ DENC = -2741.00121131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.43160585 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00776602 eigenvalues EBANDS = -265.16409772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.51819237 eV energy without entropy = 371.52595839 energy(sigma->0) = 371.52078104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.3612606E+03 (-0.3488680E+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 = 945.53484358 -Hartree energ DENC = -2741.00121131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.43160585 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00375969 eigenvalues EBANDS = -626.43622556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 10.25759025 eV energy without entropy = 10.25383055 energy(sigma->0) = 10.25633702 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1005331E+03 (-0.9978269E+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 = 945.53484358 -Hartree energ DENC = -2741.00121131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.43160585 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01223125 eigenvalues EBANDS = -726.97775017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27546281 eV energy without entropy = -90.28769406 energy(sigma->0) = -90.27953989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4615823E+01 (-0.4601580E+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 = 945.53484358 -Hartree energ DENC = -2741.00121131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.43160585 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160336 eigenvalues EBANDS = -731.59294511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.89128563 eV energy without entropy = -94.90288900 energy(sigma->0) = -94.89515342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9348135E-01 (-0.9344753E-01) number of electron 49.9999972 magnetization augmentation part 2.6881667 magnetization Broyden mixing: rms(total) = 0.23653E+01 rms(broyden)= 0.23645E+01 rms(prec ) = 0.29185E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2741.00121131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.43160585 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160231 eigenvalues EBANDS = -731.68642541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.98476698 eV energy without entropy = -94.99636930 energy(sigma->0) = -94.98863442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.9817515E+01 (-0.3423197E+01) number of electron 49.9999983 magnetization augmentation part 2.0377484 magnetization Broyden mixing: rms(total) = 0.12400E+01 rms(broyden)= 0.12394E+01 rms(prec ) = 0.13771E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2849.34380403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.28526297 PAW double counting = 3227.70204100 -3166.16811831 entropy T*S EENTRO = 0.02559018 eigenvalues EBANDS = -618.83821857 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.16725199 eV energy without entropy = -85.19284217 energy(sigma->0) = -85.17578205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9159590E+00 (-0.2254819E+00) number of electron 49.9999982 magnetization augmentation part 1.9971574 magnetization Broyden mixing: rms(total) = 0.53184E+00 rms(broyden)= 0.53179E+00 rms(prec ) = 0.64751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2702 0.9985 1.5420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2866.78963948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.80664964 PAW double counting = 4855.79719015 -4794.28968893 entropy T*S EENTRO = 0.02595178 eigenvalues EBANDS = -601.97175095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.25129302 eV energy without entropy = -84.27724480 energy(sigma->0) = -84.25994361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4222418E+00 (-0.9092842E-01) number of electron 49.9999983 magnetization augmentation part 1.9934304 magnetization Broyden mixing: rms(total) = 0.17759E+00 rms(broyden)= 0.17754E+00 rms(prec ) = 0.23498E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3587 1.9722 0.9845 1.1192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2885.22814799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.20587072 PAW double counting = 5868.00987552 -5806.55555525 entropy T*S EENTRO = 0.01228109 eigenvalues EBANDS = -584.44337012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.82905125 eV energy without entropy = -83.84133234 energy(sigma->0) = -83.83314495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6020567E-01 (-0.1564114E-01) number of electron 49.9999983 magnetization augmentation part 2.0109710 magnetization Broyden mixing: rms(total) = 0.74658E-01 rms(broyden)= 0.74632E-01 rms(prec ) = 0.12068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3596 2.2815 1.1581 1.1581 0.8408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2894.62597008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.82158611 PAW double counting = 6112.40802445 -6050.97727182 entropy T*S EENTRO = 0.01349529 eigenvalues EBANDS = -575.57870432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.76884558 eV energy without entropy = -83.78234087 energy(sigma->0) = -83.77334401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.1967885E-01 (-0.4604807E-02) number of electron 49.9999983 magnetization augmentation part 1.9976126 magnetization Broyden mixing: rms(total) = 0.36353E-01 rms(broyden)= 0.36338E-01 rms(prec ) = 0.69942E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3927 2.2716 1.7735 0.8013 1.0586 1.0586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2902.49725628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.22630149 PAW double counting = 6250.59197073 -6189.19896756 entropy T*S EENTRO = 0.01269428 eigenvalues EBANDS = -568.05390417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.74916673 eV energy without entropy = -83.76186101 energy(sigma->0) = -83.75339815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.9644900E-03 (-0.9246618E-03) number of electron 49.9999983 magnetization augmentation part 1.9976209 magnetization Broyden mixing: rms(total) = 0.17321E-01 rms(broyden)= 0.17316E-01 rms(prec ) = 0.43939E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4344 2.3238 2.3238 1.0879 1.0879 0.8256 0.9577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2905.49970120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.30030577 PAW double counting = 6243.13235618 -6181.72791782 entropy T*S EENTRO = 0.01335692 eigenvalues EBANDS = -565.13659687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.74820224 eV energy without entropy = -83.76155916 energy(sigma->0) = -83.75265454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.2802222E-02 (-0.4425032E-03) number of electron 49.9999983 magnetization augmentation part 2.0006854 magnetization Broyden mixing: rms(total) = 0.12164E-01 rms(broyden)= 0.12159E-01 rms(prec ) = 0.28875E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4150 2.3742 2.3742 1.0819 1.0819 0.8129 1.0898 1.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2908.12880330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36007922 PAW double counting = 6224.36144782 -6162.94326250 entropy T*S EENTRO = 0.01372503 eigenvalues EBANDS = -562.58418552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.75100446 eV energy without entropy = -83.76472949 energy(sigma->0) = -83.75557947 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) :-0.4083211E-02 (-0.1328546E-03) number of electron 49.9999983 magnetization augmentation part 1.9988146 magnetization Broyden mixing: rms(total) = 0.75207E-02 rms(broyden)= 0.75157E-02 rms(prec ) = 0.18322E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4840 2.6255 2.6255 1.3946 1.3946 1.0555 1.0555 0.8603 0.8603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2909.92101095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39447377 PAW double counting = 6212.41525687 -6150.99332038 entropy T*S EENTRO = 0.01322005 eigenvalues EBANDS = -560.83370181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.75508767 eV energy without entropy = -83.76830772 energy(sigma->0) = -83.75949435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.3301722E-02 (-0.1020347E-03) number of electron 49.9999983 magnetization augmentation part 1.9993437 magnetization Broyden mixing: rms(total) = 0.46088E-02 rms(broyden)= 0.46074E-02 rms(prec ) = 0.10323E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5923 3.7909 2.5055 2.0364 1.0620 1.0620 1.1039 1.1039 0.8331 0.8331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2911.34768350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41845873 PAW double counting = 6205.25908867 -6143.83194923 entropy T*S EENTRO = 0.01312550 eigenvalues EBANDS = -559.43942434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.75838939 eV energy without entropy = -83.77151489 energy(sigma->0) = -83.76276456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1968227E-02 (-0.3414958E-04) number of electron 49.9999983 magnetization augmentation part 1.9990679 magnetization Broyden mixing: rms(total) = 0.31485E-02 rms(broyden)= 0.31469E-02 rms(prec ) = 0.63241E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6419 4.5167 2.4773 2.1294 1.2110 1.2110 1.0920 1.0920 1.0205 0.8345 0.8345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2912.10214556 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42835786 PAW double counting = 6203.12371253 -6141.69541388 entropy T*S EENTRO = 0.01297222 eigenvalues EBANDS = -558.69783558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.76035762 eV energy without entropy = -83.77332984 energy(sigma->0) = -83.76468169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.1885075E-02 (-0.3365421E-04) number of electron 49.9999983 magnetization augmentation part 1.9988601 magnetization Broyden mixing: rms(total) = 0.24410E-02 rms(broyden)= 0.24390E-02 rms(prec ) = 0.42840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7465 5.6150 2.3943 2.3943 1.9009 1.0618 1.0618 1.0867 1.0867 0.8453 0.8825 0.8825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2912.31716188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42622865 PAW double counting = 6205.16486101 -6143.73698606 entropy T*S EENTRO = 0.01295145 eigenvalues EBANDS = -558.48213064 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.76224269 eV energy without entropy = -83.77519414 energy(sigma->0) = -83.76655984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.1007406E-02 (-0.7161906E-05) number of electron 49.9999983 magnetization augmentation part 1.9990852 magnetization Broyden mixing: rms(total) = 0.13190E-02 rms(broyden)= 0.13187E-02 rms(prec ) = 0.24030E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8091 6.3882 2.6037 2.6037 1.9867 1.1210 1.1210 0.8583 0.8583 1.0547 1.0547 1.0297 1.0297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2912.36791244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42254275 PAW double counting = 6206.82799591 -6145.39979775 entropy T*S EENTRO = 0.01298973 eigenvalues EBANDS = -558.42906307 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.76325010 eV energy without entropy = -83.77623983 energy(sigma->0) = -83.76758001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.5999697E-03 (-0.1113662E-04) number of electron 49.9999983 magnetization augmentation part 1.9991287 magnetization Broyden mixing: rms(total) = 0.11832E-02 rms(broyden)= 0.11818E-02 rms(prec ) = 0.17664E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8361 6.7494 3.1452 2.1452 2.1452 1.6532 1.0733 1.0733 1.0835 1.0835 1.0063 0.8706 0.9203 0.9203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2912.39882490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42127171 PAW double counting = 6207.90527381 -6146.47711700 entropy T*S EENTRO = 0.01299765 eigenvalues EBANDS = -558.39744610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.76385007 eV energy without entropy = -83.77684771 energy(sigma->0) = -83.76818262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 527 total energy-change (2. order) :-0.2726235E-03 (-0.3087884E-05) number of electron 49.9999983 magnetization augmentation part 1.9990611 magnetization Broyden mixing: rms(total) = 0.57949E-03 rms(broyden)= 0.57903E-03 rms(prec ) = 0.87944E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8391 6.8314 3.4023 2.2902 2.2902 1.9058 1.0886 1.0886 0.8656 0.8856 0.8856 1.0830 1.0830 1.0238 1.0238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2912.37815973 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41986985 PAW double counting = 6207.52463732 -6146.09669002 entropy T*S EENTRO = 0.01300908 eigenvalues EBANDS = -558.41678397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.76412269 eV energy without entropy = -83.77713177 energy(sigma->0) = -83.76845905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 610 total energy-change (2. order) :-0.1041299E-03 (-0.2355726E-05) number of electron 49.9999983 magnetization augmentation part 1.9990244 magnetization Broyden mixing: rms(total) = 0.64344E-03 rms(broyden)= 0.64294E-03 rms(prec ) = 0.86571E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8595 7.2338 3.8604 2.4436 2.4436 1.7673 1.1355 1.1355 1.1300 1.1300 0.8710 0.8710 0.9445 0.9445 0.9913 0.9913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2912.38460955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41996561 PAW double counting = 6207.22825050 -6145.80025630 entropy T*S EENTRO = 0.01301927 eigenvalues EBANDS = -558.41059112 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.76422682 eV energy without entropy = -83.77724609 energy(sigma->0) = -83.76856658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.5006300E-04 (-0.7865966E-06) number of electron 49.9999983 magnetization augmentation part 1.9990892 magnetization Broyden mixing: rms(total) = 0.37967E-03 rms(broyden)= 0.37951E-03 rms(prec ) = 0.51530E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8675 7.4611 4.2113 2.5829 2.3719 1.8883 1.0349 1.0349 1.3588 1.0775 1.0775 0.8792 0.8792 0.9527 0.9527 1.0586 1.0586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2912.37603276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41957464 PAW double counting = 6206.93662851 -6145.50855684 entropy T*S EENTRO = 0.01302303 eigenvalues EBANDS = -558.41890824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.76427688 eV energy without entropy = -83.77729991 energy(sigma->0) = -83.76861789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 471 total energy-change (2. order) :-0.1968584E-04 (-0.8087789E-06) number of electron 49.9999983 magnetization augmentation part 1.9990805 magnetization Broyden mixing: rms(total) = 0.26196E-03 rms(broyden)= 0.26153E-03 rms(prec ) = 0.34353E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8483 7.5309 4.4074 2.6048 2.3633 1.8133 1.6387 0.9908 0.9908 1.1760 1.1760 1.1032 1.1032 0.8598 0.8598 0.9254 0.9386 0.9386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2912.38271352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.42003959 PAW double counting = 6207.05855659 -6145.63054948 entropy T*S EENTRO = 0.01302277 eigenvalues EBANDS = -558.41264730 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.76429657 eV energy without entropy = -83.77731934 energy(sigma->0) = -83.76863749 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.1020052E-04 (-0.2311543E-06) number of electron 49.9999983 magnetization augmentation part 1.9990601 magnetization Broyden mixing: rms(total) = 0.21330E-03 rms(broyden)= 0.21324E-03 rms(prec ) = 0.27736E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8975 7.7505 4.8228 2.8296 2.5336 2.2364 1.7990 1.0097 1.0097 1.1139 1.1139 1.1235 1.1235 1.0844 0.8641 0.8789 0.8789 0.9914 0.9914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2912.37966633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41991039 PAW double counting = 6207.04016418 -6145.61210435 entropy T*S EENTRO = 0.01302288 eigenvalues EBANDS = -558.41562831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.76430677 eV energy without entropy = -83.77732965 energy(sigma->0) = -83.76864773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 433 total energy-change (2. order) :-0.4581806E-05 (-0.1210388E-06) number of electron 49.9999983 magnetization augmentation part 1.9990601 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 945.53484358 -Hartree energ DENC = -2912.37881578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.41985092 PAW double counting = 6206.94340312 -6145.51527438 entropy T*S EENTRO = 0.01302132 eigenvalues EBANDS = -558.41649133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -83.76431135 eV energy without entropy = -83.77733267 energy(sigma->0) = -83.76865179 -------------------------------------------------------------------------------------------------------- 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 -79.8996 2 -80.9043 3 -79.6624 4 -78.3063 5 -93.1332 6 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-0.573776 2.263455 3.30028 1.16999 6.61985 0.030337 -0.177796 0.076622 2.16363 2.35288 4.80204 -0.110147 -0.011509 -0.124841 6.66655 2.37309 3.28354 0.065022 0.017865 -0.165325 6.94184 3.27564 5.54614 0.089870 0.115823 0.071314 1.33675 5.09105 7.04796 -1.012218 -0.135095 0.453693 3.43619 5.51118 8.26519 0.053506 -0.015453 0.797571 3.52944 7.93980 3.67698 0.159958 -0.642916 1.852707 5.53310 6.89100 2.97409 0.476483 1.338748 -3.081635 5.82735 6.76783 5.16793 0.493729 0.368130 1.428853 3.21219 7.85741 5.50500 0.279369 -2.284904 -1.379083 ----------------------------------------------------------------------------------- total drift: 0.006506 -0.023058 0.000747 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -83.7643113522 eV energy without entropy= -83.7773326685 energy(sigma->0) = -83.76865179 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.976 0.005 4.217 2 1.238 2.975 0.005 4.218 3 1.238 3.019 0.005 4.262 4 1.267 2.849 0.006 4.122 5 0.673 0.967 0.312 1.952 6 0.676 0.966 0.309 1.951 7 0.697 1.083 0.420 2.199 8 0.712 0.917 0.213 1.842 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.159 0.001 0.000 0.160 14 0.157 0.001 0.000 0.158 15 0.106 0.000 0.000 0.106 16 0.168 0.001 0.000 0.169 17 0.159 0.001 0.000 0.159 18 0.078 0.000 0.000 0.078 -------------------------------------------------- tot 9.17 15.76 1.27 26.21 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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): 165.843 User time (sec): 164.896 System time (sec): 0.948 Elapsed time (sec): 166.007 Maximum memory used (kb): 894304. Average memory used (kb): N/A Minor page faults: 156647 Major page faults: 0 Voluntary context switches: 2852