vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 06:48:42 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.215 0.494- 5 1.64 6 1.64 2 0.570 0.452 0.403- 8 1.64 6 1.64 3 0.323 0.349 0.677- 7 1.64 5 1.65 4 0.375 0.579 0.543- 7 1.64 8 1.64 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.297 0.445- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.335 0.097 0.671- 5 1.48 10 0.219 0.212 0.487- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.705 0.299 0.556- 6 1.49 13 0.155 0.542 0.659- 7 1.49 14 0.357 0.568 0.798- 7 1.49 15 0.317 0.911 0.430- 18 0.76 16 0.474 0.674 0.331- 8 1.48 17 0.615 0.666 0.534- 8 1.49 18 0.283 0.857 0.470- 15 0.76 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) 0.472063880 0.215341920 0.493901900 0.569619460 0.451669550 0.403111980 0.322747810 0.349467280 0.676542270 0.375327390 0.578908920 0.543136770 0.333397690 0.215016180 0.581758110 0.606136590 0.296979180 0.444930040 0.300021490 0.512310910 0.672865850 0.511386510 0.597195790 0.452515850 0.334704190 0.096838640 0.671445690 0.218641050 0.211678910 0.486826240 0.659182670 0.228726390 0.324354550 0.705385500 0.299221250 0.556257690 0.155035450 0.542485690 0.659317450 0.357243130 0.567965260 0.798471920 0.317202130 0.911326900 0.430023890 0.474351400 0.673795660 0.331243010 0.614769870 0.666486780 0.534480120 0.282869900 0.857102740 0.469874330 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) 0.47206388 0.21534192 0.49390190 0.56961946 0.45166955 0.40311198 0.32274781 0.34946728 0.67654227 0.37532739 0.57890892 0.54313677 0.33339769 0.21501618 0.58175811 0.60613659 0.29697918 0.44493004 0.30002149 0.51231091 0.67286585 0.51138651 0.59719579 0.45251585 0.33470419 0.09683864 0.67144569 0.21864105 0.21167891 0.48682624 0.65918267 0.22872639 0.32435455 0.70538550 0.29922125 0.55625769 0.15503545 0.54248569 0.65931745 0.35724313 0.56796526 0.79847192 0.31720213 0.91132690 0.43002389 0.47435140 0.67379566 0.33124301 0.61476987 0.66648678 0.53448012 0.28286990 0.85710274 0.46987433 position of ions in cartesian coordinates (Angst): 4.72063880 2.15341920 4.93901900 5.69619460 4.51669550 4.03111980 3.22747810 3.49467280 6.76542270 3.75327390 5.78908920 5.43136770 3.33397690 2.15016180 5.81758110 6.06136590 2.96979180 4.44930040 3.00021490 5.12310910 6.72865850 5.11386510 5.97195790 4.52515850 3.34704190 0.96838640 6.71445690 2.18641050 2.11678910 4.86826240 6.59182670 2.28726390 3.24354550 7.05385500 2.99221250 5.56257690 1.55035450 5.42485690 6.59317450 3.57243130 5.67965260 7.98471920 3.17202130 9.11326900 4.30023890 4.74351400 6.73795660 3.31243010 6.14769870 6.66486780 5.34480120 2.82869900 8.57102740 4.69874330 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1337 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) : 0.3740461E+03 (-0.1428065E+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 = 1066.77537448 -Hartree energ DENC = -2858.32333547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04701931 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02014024 eigenvalues EBANDS = -267.19789705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.04611950 eV energy without entropy = 374.02597926 energy(sigma->0) = 374.03940609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707526E+03 (-0.3581222E+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 = 1066.77537448 -Hartree energ DENC = -2858.32333547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04701931 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00147781 eigenvalues EBANDS = -637.93183630 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.29351781 eV energy without entropy = 3.29204001 energy(sigma->0) = 3.29302521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000181E+03 (-0.9968831E+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 = 1066.77537448 -Hartree energ DENC = -2858.32333547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04701931 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01446226 eigenvalues EBANDS = -737.96293905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.72460048 eV energy without entropy = -96.73906274 energy(sigma->0) = -96.72942123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4533406E+01 (-0.4522809E+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 = 1066.77537448 -Hartree energ DENC = -2858.32333547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04701931 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01800308 eigenvalues EBANDS = -742.49988540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25800600 eV energy without entropy = -101.27600909 energy(sigma->0) = -101.26400703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8897347E-01 (-0.8893288E-01) number of electron 49.9999946 magnetization augmentation part 2.7010146 magnetization Broyden mixing: rms(total) = 0.22693E+01 rms(broyden)= 0.22684E+01 rms(prec ) = 0.27728E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -2858.32333547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04701931 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01764793 eigenvalues EBANDS = -742.58850372 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34697948 eV energy without entropy = -101.36462741 energy(sigma->0) = -101.35286212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8669360E+01 (-0.3098686E+01) number of electron 49.9999953 magnetization augmentation part 2.1316914 magnetization Broyden mixing: rms(total) = 0.11899E+01 rms(broyden)= 0.11895E+01 rms(prec ) = 0.13221E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1883 1.1883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -2960.33185465 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88889175 PAW double counting = 3156.06596552 -3094.45919573 entropy T*S EENTRO = 0.01776992 eigenvalues EBANDS = -637.26972168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67761920 eV energy without entropy = -92.69538912 energy(sigma->0) = -92.68354250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8672017E+00 (-0.1715158E+00) number of electron 49.9999954 magnetization augmentation part 2.0462257 magnetization Broyden mixing: rms(total) = 0.47947E+00 rms(broyden)= 0.47941E+00 rms(prec ) = 0.58309E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2769 1.1134 1.4404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -2986.62935246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06735162 PAW double counting = 4870.08548407 -4808.60287304 entropy T*S EENTRO = 0.01555502 eigenvalues EBANDS = -612.15710834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81041745 eV energy without entropy = -91.82597247 energy(sigma->0) = -91.81560246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3755998E+00 (-0.5447721E-01) number of electron 49.9999954 magnetization augmentation part 2.0649819 magnetization Broyden mixing: rms(total) = 0.16231E+00 rms(broyden)= 0.16230E+00 rms(prec ) = 0.22109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.1943 1.1115 1.1115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3002.24905185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37425534 PAW double counting = 5641.74081915 -5580.27066949 entropy T*S EENTRO = 0.01419588 eigenvalues EBANDS = -597.45489239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43481769 eV energy without entropy = -91.44901357 energy(sigma->0) = -91.43954965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8082815E-01 (-0.1314457E-01) number of electron 49.9999954 magnetization augmentation part 2.0672059 magnetization Broyden mixing: rms(total) = 0.42210E-01 rms(broyden)= 0.42189E-01 rms(prec ) = 0.84910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5750 2.4317 1.0967 1.0967 1.6748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3017.94716029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37696380 PAW double counting = 5942.12266283 -5880.70555578 entropy T*S EENTRO = 0.01417255 eigenvalues EBANDS = -582.62559831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35398954 eV energy without entropy = -91.36816208 energy(sigma->0) = -91.35871372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8177009E-02 (-0.4412306E-02) number of electron 49.9999954 magnetization augmentation part 2.0565816 magnetization Broyden mixing: rms(total) = 0.30008E-01 rms(broyden)= 0.29996E-01 rms(prec ) = 0.52868E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6418 2.4746 2.4746 0.9460 1.1570 1.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3027.71572729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76146896 PAW double counting = 5954.95111756 -5893.54917994 entropy T*S EENTRO = 0.01453833 eigenvalues EBANDS = -573.21855583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34581253 eV energy without entropy = -91.36035085 energy(sigma->0) = -91.35065864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4385038E-02 (-0.1187700E-02) number of electron 49.9999954 magnetization augmentation part 2.0634759 magnetization Broyden mixing: rms(total) = 0.13304E-01 rms(broyden)= 0.13296E-01 rms(prec ) = 0.29205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6572 2.7962 1.9380 1.9380 0.9497 1.1606 1.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3028.97334038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67477001 PAW double counting = 5877.61878417 -5816.17130749 entropy T*S EENTRO = 0.01448327 eigenvalues EBANDS = -571.92411283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35019756 eV energy without entropy = -91.36468084 energy(sigma->0) = -91.35502532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3230946E-02 (-0.2861147E-03) number of electron 49.9999954 magnetization augmentation part 2.0640458 magnetization Broyden mixing: rms(total) = 0.10750E-01 rms(broyden)= 0.10749E-01 rms(prec ) = 0.18953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7652 3.5397 2.5356 2.0171 1.1461 1.1461 0.9858 0.9858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3031.97352123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77232672 PAW double counting = 5893.06824337 -5831.61707912 entropy T*S EENTRO = 0.01444210 eigenvalues EBANDS = -569.02836602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35342851 eV energy without entropy = -91.36787061 energy(sigma->0) = -91.35824255 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) :-0.3466243E-02 (-0.1249891E-03) number of electron 49.9999954 magnetization augmentation part 2.0620301 magnetization Broyden mixing: rms(total) = 0.43773E-02 rms(broyden)= 0.43750E-02 rms(prec ) = 0.89229E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8349 4.2317 2.5260 2.1587 1.4081 0.9446 1.0695 1.1702 1.1702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3033.50949615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78465725 PAW double counting = 5891.84405305 -5830.39327530 entropy T*S EENTRO = 0.01448778 eigenvalues EBANDS = -567.50784706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35689475 eV energy without entropy = -91.37138253 energy(sigma->0) = -91.36172401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3366994E-02 (-0.7327044E-04) number of electron 49.9999954 magnetization augmentation part 2.0613101 magnetization Broyden mixing: rms(total) = 0.36370E-02 rms(broyden)= 0.36342E-02 rms(prec ) = 0.58422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8848 5.3450 2.6430 2.2859 1.4683 0.9209 1.0903 1.0903 1.0599 1.0599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3034.16720237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79211957 PAW double counting = 5898.63223558 -5837.18319613 entropy T*S EENTRO = 0.01453195 eigenvalues EBANDS = -566.85927602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36026175 eV energy without entropy = -91.37479370 energy(sigma->0) = -91.36510573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1181907E-02 (-0.1321635E-04) number of electron 49.9999954 magnetization augmentation part 2.0609537 magnetization Broyden mixing: rms(total) = 0.33517E-02 rms(broyden)= 0.33514E-02 rms(prec ) = 0.48255E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9627 6.1231 2.7995 2.3045 1.9037 1.1868 1.1868 0.9468 0.9468 1.1143 1.1143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3034.33724225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79603039 PAW double counting = 5900.10384838 -5838.65590541 entropy T*S EENTRO = 0.01451123 eigenvalues EBANDS = -566.69321167 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36144365 eV energy without entropy = -91.37595488 energy(sigma->0) = -91.36628073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1445238E-02 (-0.3312373E-04) number of electron 49.9999954 magnetization augmentation part 2.0620226 magnetization Broyden mixing: rms(total) = 0.16992E-02 rms(broyden)= 0.16964E-02 rms(prec ) = 0.25151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0266 6.9152 3.2478 2.5600 2.0076 1.1583 1.1583 1.2479 0.9495 0.9495 1.0494 1.0494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3034.21651936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78314741 PAW double counting = 5894.14518656 -5832.69474591 entropy T*S EENTRO = 0.01448323 eigenvalues EBANDS = -566.80496650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36288889 eV energy without entropy = -91.37737212 energy(sigma->0) = -91.36771663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4375252E-03 (-0.6419239E-05) number of electron 49.9999954 magnetization augmentation part 2.0621482 magnetization Broyden mixing: rms(total) = 0.12723E-02 rms(broyden)= 0.12719E-02 rms(prec ) = 0.16554E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0005 7.0501 3.4133 2.5670 2.2064 1.6220 1.0546 1.0546 1.1314 1.1314 0.9462 0.9462 0.8821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3034.22107899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78260980 PAW double counting = 5894.67335818 -5833.22327279 entropy T*S EENTRO = 0.01449888 eigenvalues EBANDS = -566.79996717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36332642 eV energy without entropy = -91.37782530 energy(sigma->0) = -91.36815938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2274652E-03 (-0.3724818E-05) number of electron 49.9999954 magnetization augmentation part 2.0620156 magnetization Broyden mixing: rms(total) = 0.88188E-03 rms(broyden)= 0.88147E-03 rms(prec ) = 0.10933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0424 7.3195 4.1377 2.6286 2.4597 1.7978 0.9811 0.9811 1.1523 1.1523 1.0660 1.0660 0.9046 0.9046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3034.19263946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78138181 PAW double counting = 5894.26093251 -5832.81086802 entropy T*S EENTRO = 0.01450208 eigenvalues EBANDS = -566.82738847 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36355388 eV energy without entropy = -91.37805596 energy(sigma->0) = -91.36838791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8400939E-04 (-0.9616456E-06) number of electron 49.9999954 magnetization augmentation part 2.0618469 magnetization Broyden mixing: rms(total) = 0.42809E-03 rms(broyden)= 0.42792E-03 rms(prec ) = 0.56274E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0465 7.5905 4.3849 2.7362 2.4195 1.9211 1.0331 1.0331 1.1850 1.1850 1.1362 1.1362 0.9726 0.9726 0.9447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3034.20050243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78215840 PAW double counting = 5895.09916860 -5833.64943002 entropy T*S EENTRO = 0.01450267 eigenvalues EBANDS = -566.82006078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36363789 eV energy without entropy = -91.37814056 energy(sigma->0) = -91.36847211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.3283640E-04 (-0.5744585E-06) number of electron 49.9999954 magnetization augmentation part 2.0617539 magnetization Broyden mixing: rms(total) = 0.17275E-03 rms(broyden)= 0.17243E-03 rms(prec ) = 0.24431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0666 7.8169 4.6693 2.7044 2.7044 1.9642 1.8830 1.0307 1.0307 1.1410 1.1410 1.0752 1.0752 0.9374 0.9374 0.8884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3034.20723877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78281179 PAW double counting = 5895.32601971 -5833.87636540 entropy T*S EENTRO = 0.01449901 eigenvalues EBANDS = -566.81392275 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36367073 eV energy without entropy = -91.37816974 energy(sigma->0) = -91.36850373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.1730915E-04 (-0.3735366E-06) number of electron 49.9999954 magnetization augmentation part 2.0617795 magnetization Broyden mixing: rms(total) = 0.22674E-03 rms(broyden)= 0.22664E-03 rms(prec ) = 0.28025E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0490 7.9492 4.8580 2.8000 2.8000 2.1629 1.8277 1.0513 1.0513 1.1500 1.1500 1.0876 1.0876 0.9137 0.9137 0.9901 0.9901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3034.20094491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78244807 PAW double counting = 5895.23735827 -5833.78759810 entropy T*S EENTRO = 0.01449747 eigenvalues EBANDS = -566.81997452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36368804 eV energy without entropy = -91.37818551 energy(sigma->0) = -91.36852053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2562975E-05 (-0.6012634E-07) number of electron 49.9999954 magnetization augmentation part 2.0617795 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.77537448 -Hartree energ DENC = -3034.20124419 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78247437 PAW double counting = 5895.24349567 -5833.79372097 entropy T*S EENTRO = 0.01449823 eigenvalues EBANDS = -566.81971938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36369060 eV energy without entropy = -91.37818883 energy(sigma->0) = -91.36852334 -------------------------------------------------------------------------------------------------------- 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 -79.7037 2 -79.7209 3 -79.7235 4 -79.7489 5 -93.1416 6 -93.1509 7 -93.1595 8 -93.1545 9 -39.6793 10 -39.6525 11 -39.6975 12 -39.6457 13 -39.6907 14 -39.6898 15 -40.3933 16 -39.6925 17 -39.6742 18 -40.3962 E-fermi : -5.7179 XC(G=0): -2.6023 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3215 2.00000 2 -23.8007 2.00000 3 -23.7958 2.00000 4 -23.2518 2.00000 5 -14.3034 2.00000 6 -13.1071 2.00000 7 -13.0260 2.00000 8 -11.0790 2.00000 9 -10.2729 2.00000 10 -9.6515 2.00000 11 -9.3773 2.00000 12 -9.1806 2.00000 13 -9.1155 2.00000 14 -9.0566 2.00000 15 -8.8000 2.00000 16 -8.5181 2.00000 17 -8.1323 2.00000 18 -7.6756 2.00000 19 -7.6286 2.00000 20 -7.1827 2.00000 21 -6.9850 2.00000 22 -6.8656 2.00000 23 -6.2151 2.00246 24 -6.1727 2.00598 25 -5.8802 1.98580 26 0.1736 0.00000 27 0.3912 0.00000 28 0.5210 0.00000 29 0.5708 0.00000 30 0.7527 0.00000 31 1.2963 0.00000 32 1.4060 0.00000 33 1.4967 0.00000 34 1.5750 0.00000 35 1.7748 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3220 2.00000 2 -23.8011 2.00000 3 -23.7962 2.00000 4 -23.2523 2.00000 5 -14.3036 2.00000 6 -13.1076 2.00000 7 -13.0262 2.00000 8 -11.0796 2.00000 9 -10.2712 2.00000 10 -9.6537 2.00000 11 -9.3771 2.00000 12 -9.1819 2.00000 13 -9.1161 2.00000 14 -9.0570 2.00000 15 -8.8003 2.00000 16 -8.5185 2.00000 17 -8.1330 2.00000 18 -7.6761 2.00000 19 -7.6297 2.00000 20 -7.1839 2.00000 21 -6.9857 2.00000 22 -6.8666 2.00000 23 -6.2123 2.00262 24 -6.1728 2.00597 25 -5.8875 2.00259 26 0.2991 0.00000 27 0.3399 0.00000 28 0.5575 0.00000 29 0.6847 0.00000 30 0.7358 0.00000 31 0.9614 0.00000 32 1.4041 0.00000 33 1.5444 0.00000 34 1.6747 0.00000 35 1.6953 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.350E+02 0.183E+03 0.581E+02 0.361E+02 -.198E+03 -.660E+02 -.964E+00 0.159E+02 0.780E+01 0.106E-03 0.144E-03 0.183E-03 -.127E+03 -.446E+02 0.162E+03 0.131E+03 0.463E+02 -.180E+03 -.415E+01 -.174E+01 0.182E+02 0.108E-03 0.187E-03 -.386E-03 0.822E+02 0.581E+02 -.188E+03 -.797E+02 -.639E+02 0.208E+03 -.245E+01 0.583E+01 -.192E+02 -.339E-04 -.191E-04 0.533E-03 0.878E+02 -.157E+03 0.158E+02 -.998E+02 0.167E+03 -.239E+02 0.120E+02 -.957E+01 0.799E+01 -.701E-04 0.299E-03 -.889E-05 0.114E+03 0.139E+03 -.183E+02 -.116E+03 -.141E+03 0.181E+02 0.253E+01 0.246E+01 0.217E+00 -.632E-03 0.315E-03 0.734E-03 -.166E+03 0.807E+02 0.404E+02 0.169E+03 -.819E+02 -.403E+02 -.341E+01 0.113E+01 -.661E-02 0.483E-03 0.711E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3636906011 eV energy without entropy= -91.3781888282 energy(sigma->0) = -91.36852334 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.976 0.005 4.216 2 1.236 2.974 0.005 4.215 3 1.237 2.970 0.005 4.212 4 1.235 2.977 0.005 4.216 5 0.673 0.955 0.305 1.932 6 0.671 0.955 0.306 1.932 7 0.673 0.957 0.307 1.937 8 0.672 0.956 0.306 1.934 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 156.890 User time (sec): 156.103 System time (sec): 0.788 Elapsed time (sec): 157.043 Maximum memory used (kb): 891564. Average memory used (kb): N/A Minor page faults: 171596 Major page faults: 0 Voluntary context switches: 2132