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 06:57:03 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 0.465 0.259 0.489- 6 1.63 5 1.64 2 0.552 0.504 0.423- 6 1.63 8 1.64 3 0.289 0.348 0.677- 7 1.64 5 1.65 4 0.258 0.582 0.558- 18 0.97 7 1.65 5 0.326 0.229 0.569- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.595 0.349 0.446- 11 1.47 12 1.48 2 1.63 1 1.63 7 0.246 0.504 0.703- 14 1.50 13 1.50 3 1.64 4 1.65 8 0.574 0.665 0.400- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.343 0.103 0.647- 5 1.49 10 0.217 0.215 0.468- 5 1.49 11 0.647 0.291 0.321- 6 1.47 12 0.698 0.344 0.552- 6 1.48 13 0.105 0.515 0.753- 7 1.50 14 0.345 0.558 0.802- 7 1.50 15 0.446 0.734 0.429- 8 1.49 16 0.614 0.691 0.259- 8 1.49 17 0.684 0.715 0.488- 8 1.50 18 0.207 0.664 0.546- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.465127170 0.259277140 0.488983540 0.551867140 0.504058250 0.423178460 0.288675920 0.347912350 0.677005540 0.257783610 0.581987140 0.557793110 0.325689370 0.229169460 0.569271220 0.594601070 0.348803830 0.446225190 0.246121870 0.504347720 0.703457370 0.574256170 0.664936170 0.400255510 0.342780030 0.103216740 0.646990910 0.217020580 0.215407240 0.467743700 0.646964100 0.291316310 0.320927440 0.697840450 0.344081770 0.552195410 0.104826260 0.514581060 0.752621040 0.344762570 0.558305570 0.802005210 0.446088480 0.734314090 0.428805820 0.614414650 0.691325760 0.258812720 0.684173630 0.715181540 0.488417870 0.207092910 0.664295690 0.546368120 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) 0.46512717 0.25927714 0.48898354 0.55186714 0.50405825 0.42317846 0.28867592 0.34791235 0.67700554 0.25778361 0.58198714 0.55779311 0.32568937 0.22916946 0.56927122 0.59460107 0.34880383 0.44622519 0.24612187 0.50434772 0.70345737 0.57425617 0.66493617 0.40025551 0.34278003 0.10321674 0.64699091 0.21702058 0.21540724 0.46774370 0.64696410 0.29131631 0.32092744 0.69784045 0.34408177 0.55219541 0.10482626 0.51458106 0.75262104 0.34476257 0.55830557 0.80200521 0.44608848 0.73431409 0.42880582 0.61441465 0.69132576 0.25881272 0.68417363 0.71518154 0.48841787 0.20709291 0.66429569 0.54636812 position of ions in cartesian coordinates (Angst): 4.65127170 2.59277140 4.88983540 5.51867140 5.04058250 4.23178460 2.88675920 3.47912350 6.77005540 2.57783610 5.81987140 5.57793110 3.25689370 2.29169460 5.69271220 5.94601070 3.48803830 4.46225190 2.46121870 5.04347720 7.03457370 5.74256170 6.64936170 4.00255510 3.42780030 1.03216740 6.46990910 2.17020580 2.15407240 4.67743700 6.46964100 2.91316310 3.20927440 6.97840450 3.44081770 5.52195410 1.04826260 5.14581060 7.52621040 3.44762570 5.58305570 8.02005210 4.46088480 7.34314090 4.28805820 6.14414650 6.91325760 2.58812720 6.84173630 7.15181540 4.88417870 2.07092910 6.64295690 5.46368120 -------------------------------------------------------------------------------------------------------- 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 1340 Maximum index for augmentation-charges 4060 (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) : 0.3681676E+03 (-0.1429330E+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 = 902.56020357 -Hartree energ DENC = -2696.01025598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84897884 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00161809 eigenvalues EBANDS = -270.95454396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.16758238 eV energy without entropy = 368.16920047 energy(sigma->0) = 368.16812174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3665961E+03 (-0.3549799E+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 = 902.56020357 -Hartree energ DENC = -2696.01025598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84897884 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00323039 eigenvalues EBANDS = -637.55546142 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.57151339 eV energy without entropy = 1.56828301 energy(sigma->0) = 1.57043660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.9759286E+02 (-0.9730474E+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 = 902.56020357 -Hartree energ DENC = -2696.01025598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84897884 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02705735 eigenvalues EBANDS = -735.17215247 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.02135068 eV energy without entropy = -96.04840804 energy(sigma->0) = -96.03036980 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4280222E+01 (-0.4270927E+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 = 902.56020357 -Hartree energ DENC = -2696.01025598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84897884 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02982814 eigenvalues EBANDS = -739.45514569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30157312 eV energy without entropy = -100.33140126 energy(sigma->0) = -100.31151583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8354727E-01 (-0.8351092E-01) number of electron 50.0000003 magnetization augmentation part 2.6829056 magnetization Broyden mixing: rms(total) = 0.22362E+01 rms(broyden)= 0.22351E+01 rms(prec ) = 0.27495E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2696.01025598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84897884 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02975938 eigenvalues EBANDS = -739.53862420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.38512038 eV energy without entropy = -100.41487977 energy(sigma->0) = -100.39504018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) : 0.8709209E+01 (-0.3117437E+01) number of electron 49.9999998 magnetization augmentation part 2.1185578 magnetization Broyden mixing: rms(total) = 0.11722E+01 rms(broyden)= 0.11718E+01 rms(prec ) = 0.13105E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1706 1.1706 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2800.26457983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61240643 PAW double counting = 3120.18658657 -3058.62077171 entropy T*S EENTRO = 0.02619201 eigenvalues EBANDS = -631.81109967 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67591143 eV energy without entropy = -91.70210344 energy(sigma->0) = -91.68464210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8642915E+00 (-0.1786362E+00) number of electron 49.9999997 magnetization augmentation part 2.0356408 magnetization Broyden mixing: rms(total) = 0.48440E+00 rms(broyden)= 0.48431E+00 rms(prec ) = 0.59587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2645 1.1181 1.4109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2827.03085393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72203394 PAW double counting = 4755.89461131 -4694.44965828 entropy T*S EENTRO = 0.02590050 eigenvalues EBANDS = -606.16900826 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81161994 eV energy without entropy = -90.83752044 energy(sigma->0) = -90.82025344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4137428E+00 (-0.5500560E-01) number of electron 49.9999997 magnetization augmentation part 2.0544408 magnetization Broyden mixing: rms(total) = 0.17568E+00 rms(broyden)= 0.17565E+00 rms(prec ) = 0.24208E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4303 2.1401 1.0754 1.0754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2843.20280980 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.00977465 PAW double counting = 5486.89987864 -5425.46933551 entropy T*S EENTRO = 0.02470599 eigenvalues EBANDS = -590.85544589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39787716 eV energy without entropy = -90.42258315 energy(sigma->0) = -90.40611249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9155607E-01 (-0.1584908E-01) number of electron 49.9999998 magnetization augmentation part 2.0628931 magnetization Broyden mixing: rms(total) = 0.54257E-01 rms(broyden)= 0.54198E-01 rms(prec ) = 0.10514E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3473 2.2571 1.1356 1.1356 0.8609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2858.09595378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95545496 PAW double counting = 5805.84618333 -5744.46580049 entropy T*S EENTRO = 0.02628404 eigenvalues EBANDS = -576.76784392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30632109 eV energy without entropy = -90.33260513 energy(sigma->0) = -90.31508243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1261831E-01 (-0.3481945E-02) number of electron 49.9999998 magnetization augmentation part 2.0544848 magnetization Broyden mixing: rms(total) = 0.34198E-01 rms(broyden)= 0.34187E-01 rms(prec ) = 0.70025E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3794 2.1614 1.8455 1.0541 1.0541 0.7819 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2864.47799596 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24858234 PAW double counting = 5844.76634344 -5783.40474199 entropy T*S EENTRO = 0.02485386 eigenvalues EBANDS = -570.64609923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29370278 eV energy without entropy = -90.31855663 energy(sigma->0) = -90.30198739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1670749E-02 (-0.1077906E-02) number of electron 49.9999998 magnetization augmentation part 2.0499979 magnetization Broyden mixing: rms(total) = 0.19922E-01 rms(broyden)= 0.19912E-01 rms(prec ) = 0.44771E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4574 2.4197 2.4197 1.0995 1.0995 0.8531 0.8531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2869.20297876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37612057 PAW double counting = 5815.90129484 -5754.52039378 entropy T*S EENTRO = 0.02454314 eigenvalues EBANDS = -566.06931430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29537352 eV energy without entropy = -90.31991667 energy(sigma->0) = -90.30355457 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3458625E-02 (-0.3208400E-03) number of electron 49.9999998 magnetization augmentation part 2.0525788 magnetization Broyden mixing: rms(total) = 0.12335E-01 rms(broyden)= 0.12315E-01 rms(prec ) = 0.27425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4319 2.5341 2.5341 1.1818 1.1818 1.0103 0.7906 0.7906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2872.06235168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42936448 PAW double counting = 5781.26934202 -5719.86312542 entropy T*S EENTRO = 0.02517151 eigenvalues EBANDS = -563.29258783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29883215 eV energy without entropy = -90.32400366 energy(sigma->0) = -90.30722265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.3203043E-02 (-0.1344594E-03) number of electron 49.9999998 magnetization augmentation part 2.0538203 magnetization Broyden mixing: rms(total) = 0.10591E-01 rms(broyden)= 0.10579E-01 rms(prec ) = 0.20238E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5543 3.3423 2.3466 1.9261 1.1601 1.1601 0.9918 0.7535 0.7535 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2873.43158814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44714141 PAW double counting = 5769.99499275 -5708.57968422 entropy T*S EENTRO = 0.02465661 eigenvalues EBANDS = -561.95290837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30203519 eV energy without entropy = -90.32669180 energy(sigma->0) = -90.31025406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 742 total energy-change (2. order) :-0.3930145E-02 (-0.2594396E-03) number of electron 49.9999998 magnetization augmentation part 2.0515728 magnetization Broyden mixing: rms(total) = 0.63783E-02 rms(broyden)= 0.63634E-02 rms(prec ) = 0.11340E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5587 3.9707 2.4668 2.0922 1.1243 1.1243 0.9539 0.8549 0.7206 0.7206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2875.52935942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49483086 PAW double counting = 5778.90826257 -5717.49507568 entropy T*S EENTRO = 0.02499232 eigenvalues EBANDS = -559.90497075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30596534 eV energy without entropy = -90.33095766 energy(sigma->0) = -90.31429611 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1366150E-02 (-0.3043679E-04) number of electron 49.9999998 magnetization augmentation part 2.0517111 magnetization Broyden mixing: rms(total) = 0.42080E-02 rms(broyden)= 0.42063E-02 rms(prec ) = 0.76758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6575 4.4380 2.4584 2.4584 1.1570 1.1570 1.2427 1.2427 0.9548 0.7331 0.7331 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2875.57547454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48124482 PAW double counting = 5773.97607097 -5712.55973276 entropy T*S EENTRO = 0.02483551 eigenvalues EBANDS = -559.84963026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30733149 eV energy without entropy = -90.33216699 energy(sigma->0) = -90.31560999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.2975573E-02 (-0.1301658E-03) number of electron 49.9999998 magnetization augmentation part 2.0530024 magnetization Broyden mixing: rms(total) = 0.51542E-02 rms(broyden)= 0.51505E-02 rms(prec ) = 0.71514E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6735 5.4086 2.6628 2.1618 1.6485 1.1007 1.1007 0.9596 0.9596 0.9423 0.7318 0.7318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2875.78365113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47300172 PAW double counting = 5771.56818796 -5710.15050437 entropy T*S EENTRO = 0.02488381 eigenvalues EBANDS = -559.63757982 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31030706 eV energy without entropy = -90.33519088 energy(sigma->0) = -90.31860167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.3820761E-03 (-0.1635125E-04) number of electron 49.9999998 magnetization augmentation part 2.0526413 magnetization Broyden mixing: rms(total) = 0.36057E-02 rms(broyden)= 0.36049E-02 rms(prec ) = 0.50336E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6857 5.7729 2.8662 2.1870 1.8720 1.1542 1.1542 0.9441 0.9441 0.9913 0.8848 0.7286 0.7286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2875.78551791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47047966 PAW double counting = 5771.80216709 -5710.38526086 entropy T*S EENTRO = 0.02481033 eigenvalues EBANDS = -559.63272222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31068914 eV energy without entropy = -90.33549947 energy(sigma->0) = -90.31895925 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 719 total energy-change (2. order) :-0.5984463E-03 (-0.2456599E-04) number of electron 49.9999998 magnetization augmentation part 2.0524880 magnetization Broyden mixing: rms(total) = 0.10388E-02 rms(broyden)= 0.10343E-02 rms(prec ) = 0.18655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7193 6.2694 2.9441 2.5018 1.7544 1.0090 1.0090 1.1556 1.1556 1.2600 0.7300 0.7300 0.9161 0.9161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2875.81530922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46902190 PAW double counting = 5773.28164969 -5711.86448342 entropy T*S EENTRO = 0.02482570 eigenvalues EBANDS = -559.60234700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31128758 eV energy without entropy = -90.33611328 energy(sigma->0) = -90.31956282 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.4811123E-03 (-0.6974623E-05) number of electron 49.9999998 magnetization augmentation part 2.0521873 magnetization Broyden mixing: rms(total) = 0.12011E-02 rms(broyden)= 0.12004E-02 rms(prec ) = 0.16329E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8151 6.9574 3.6714 2.5879 2.1908 1.5604 0.9509 0.9509 1.1235 1.1235 0.9872 0.9244 0.9244 0.7293 0.7293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2875.87137146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47199895 PAW double counting = 5775.42030364 -5714.00400092 entropy T*S EENTRO = 0.02482908 eigenvalues EBANDS = -559.54888276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31176870 eV energy without entropy = -90.33659777 energy(sigma->0) = -90.32004505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 506 total energy-change (2. order) :-0.2054412E-03 (-0.1549496E-05) number of electron 49.9999998 magnetization augmentation part 2.0521801 magnetization Broyden mixing: rms(total) = 0.11200E-02 rms(broyden)= 0.11200E-02 rms(prec ) = 0.14444E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8664 7.4100 4.1167 2.5585 2.3490 1.0182 1.0182 1.4310 1.4310 1.1486 1.1486 1.0641 0.9213 0.9213 0.7296 0.7296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2875.84693873 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47021018 PAW double counting = 5774.81980611 -5713.40329527 entropy T*S EENTRO = 0.02482894 eigenvalues EBANDS = -559.57194014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31197414 eV energy without entropy = -90.33680308 energy(sigma->0) = -90.32025045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.8676740E-04 (-0.1895349E-05) number of electron 49.9999998 magnetization augmentation part 2.0522509 magnetization Broyden mixing: rms(total) = 0.24787E-03 rms(broyden)= 0.24690E-03 rms(prec ) = 0.35205E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8658 7.5703 4.4056 2.5584 2.5584 1.7602 1.0068 1.0068 1.3087 1.0934 1.0934 1.1168 1.1168 0.7303 0.7303 0.9358 0.8600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2875.82392707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46916113 PAW double counting = 5773.76963164 -5712.35297372 entropy T*S EENTRO = 0.02482388 eigenvalues EBANDS = -559.59413154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31206090 eV energy without entropy = -90.33688479 energy(sigma->0) = -90.32033553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.3032733E-04 (-0.1189526E-05) number of electron 49.9999998 magnetization augmentation part 2.0522638 magnetization Broyden mixing: rms(total) = 0.46621E-03 rms(broyden)= 0.46588E-03 rms(prec ) = 0.56803E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8610 7.7504 4.5665 2.6236 2.6236 1.9029 1.0163 1.0163 1.3872 1.1813 1.1813 1.1511 1.1511 0.7299 0.7299 0.9073 0.8594 0.8594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2875.82123404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46917085 PAW double counting = 5773.49214102 -5712.07549229 entropy T*S EENTRO = 0.02482296 eigenvalues EBANDS = -559.59685449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31209123 eV energy without entropy = -90.33691419 energy(sigma->0) = -90.32036555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.6605630E-05 (-0.2167427E-06) number of electron 49.9999998 magnetization augmentation part 2.0522638 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 902.56020357 -Hartree energ DENC = -2875.81985436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46914462 PAW double counting = 5773.51393237 -5712.09719927 entropy T*S EENTRO = 0.02482464 eigenvalues EBANDS = -559.59830061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31209784 eV energy without entropy = -90.33692248 energy(sigma->0) = -90.32037272 -------------------------------------------------------------------------------------------------------- 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 -79.6778 2 -79.6102 3 -79.5891 4 -79.5387 5 -93.0880 6 -93.0059 7 -92.9584 8 -92.6318 9 -39.5988 10 -39.5582 11 -39.6005 12 -39.6030 13 -39.5271 14 -39.4339 15 -39.5902 16 -39.5373 17 -39.5964 18 -43.9088 E-fermi : -5.6883 XC(G=0): -2.6667 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1723 2.00000 2 -23.9524 2.00000 3 -23.5900 2.00000 4 -23.2932 2.00000 5 -14.1191 2.00000 6 -13.3825 2.00000 7 -12.4944 2.00000 8 -11.4555 2.00000 9 -10.4290 2.00000 10 -9.8556 2.00000 11 -9.3758 2.00000 12 -9.3095 2.00000 13 -8.7785 2.00000 14 -8.6784 2.00000 15 -8.4179 2.00000 16 -8.0610 2.00000 17 -7.8441 2.00000 18 -7.3028 2.00000 19 -7.1860 2.00000 20 -7.1146 2.00000 21 -6.6897 2.00000 22 -6.3847 2.00001 23 -6.1818 2.00268 24 -5.8794 2.03973 25 -5.8393 1.95517 26 -0.0894 0.00000 27 0.1909 0.00000 28 0.4852 0.00000 29 0.6491 0.00000 30 0.9699 0.00000 31 1.1528 0.00000 32 1.4028 0.00000 33 1.5028 0.00000 34 1.6136 0.00000 35 1.7910 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1728 2.00000 2 -23.9528 2.00000 3 -23.5904 2.00000 4 -23.2937 2.00000 5 -14.1193 2.00000 6 -13.3828 2.00000 7 -12.4947 2.00000 8 -11.4565 2.00000 9 -10.4274 2.00000 10 -9.8567 2.00000 11 -9.3765 2.00000 12 -9.3121 2.00000 13 -8.7785 2.00000 14 -8.6766 2.00000 15 -8.4185 2.00000 16 -8.0624 2.00000 17 -7.8449 2.00000 18 -7.3024 2.00000 19 -7.1858 2.00000 20 -7.1165 2.00000 21 -6.6913 2.00000 22 -6.3867 2.00001 23 -6.1827 2.00262 24 -5.8758 2.03468 25 -5.8455 1.97265 26 0.1110 0.00000 27 0.2338 0.00000 28 0.4751 0.00000 29 0.5657 0.00000 30 0.9060 0.00000 31 1.0161 0.00000 32 1.3423 0.00000 33 1.4465 0.00000 34 1.6602 0.00000 35 1.6845 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1727 2.00000 2 -23.9528 2.00000 3 -23.5905 2.00000 4 -23.2938 2.00000 5 -14.1189 2.00000 6 -13.3828 2.00000 7 -12.4960 2.00000 8 -11.4562 2.00000 9 -10.4242 2.00000 10 -9.8584 2.00000 11 -9.3824 2.00000 12 -9.3093 2.00000 13 -8.7778 2.00000 14 -8.6725 2.00000 15 -8.4200 2.00000 16 -8.0626 2.00000 17 -7.8492 2.00000 18 -7.2988 2.00000 19 -7.1901 2.00000 20 -7.1152 2.00000 21 -6.6899 2.00000 22 -6.3819 2.00001 23 -6.1862 2.00243 24 -5.8802 2.04080 25 -5.8365 1.94668 26 -0.0125 0.00000 27 0.2600 0.00000 28 0.4874 0.00000 29 0.6906 0.00000 30 0.8693 0.00000 31 1.0348 0.00000 32 1.1282 0.00000 33 1.5731 0.00000 34 1.7344 0.00000 35 1.7532 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.1728 2.00000 2 -23.9528 2.00000 3 -23.5904 2.00000 4 -23.2937 2.00000 5 -14.1194 2.00000 6 -13.3827 2.00000 7 -12.4948 2.00000 8 -11.4562 2.00000 9 -10.4290 2.00000 10 -9.8562 2.00000 11 -9.3761 2.00000 12 -9.3102 2.00000 13 -8.7787 2.00000 14 -8.6786 2.00000 15 -8.4183 2.00000 16 -8.0624 2.00000 17 -7.8446 2.00000 18 -7.3033 2.00000 19 -7.1860 2.00000 20 -7.1159 2.00000 21 -6.6905 2.00000 22 -6.3851 2.00001 23 -6.1828 2.00262 24 -5.8794 2.03968 25 -5.8410 1.96014 26 -0.0375 0.00000 27 0.2170 0.00000 28 0.5515 0.00000 29 0.6888 0.00000 30 0.7206 0.00000 31 1.2351 0.00000 32 1.3539 0.00000 33 1.4433 0.00000 34 1.6074 0.00000 35 1.6539 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.1726 2.00000 2 -23.9528 2.00000 3 -23.5904 2.00000 4 -23.2938 2.00000 5 -14.1189 2.00000 6 -13.3829 2.00000 7 -12.4959 2.00000 8 -11.4565 2.00000 9 -10.4223 2.00000 10 -9.8590 2.00000 11 -9.3825 2.00000 12 -9.3115 2.00000 13 -8.7772 2.00000 14 -8.6701 2.00000 15 -8.4201 2.00000 16 -8.0635 2.00000 17 -7.8494 2.00000 18 -7.2978 2.00000 19 -7.1894 2.00000 20 -7.1165 2.00000 21 -6.6906 2.00000 22 -6.3835 2.00001 23 -6.1864 2.00242 24 -5.8760 2.03498 25 -5.8415 1.96160 26 0.1754 0.00000 27 0.3141 0.00000 28 0.5207 0.00000 29 0.5712 0.00000 30 0.8328 0.00000 31 1.0151 0.00000 32 1.2041 0.00000 33 1.3821 0.00000 34 1.4455 0.00000 35 1.7256 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.1726 2.00000 2 -23.9528 2.00000 3 -23.5904 2.00000 4 -23.2938 2.00000 5 -14.1189 2.00000 6 -13.3827 2.00000 7 -12.4961 2.00000 8 -11.4562 2.00000 9 -10.4239 2.00000 10 -9.8586 2.00000 11 -9.3822 2.00000 12 -9.3097 2.00000 13 -8.7774 2.00000 14 -8.6721 2.00000 15 -8.4200 2.00000 16 -8.0634 2.00000 17 -7.8490 2.00000 18 -7.2988 2.00000 19 -7.1895 2.00000 20 -7.1156 2.00000 21 -6.6897 2.00000 22 -6.3817 2.00001 23 -6.1866 2.00240 24 -5.8796 2.04000 25 -5.8374 1.94943 26 0.0077 0.00000 27 0.3168 0.00000 28 0.5042 0.00000 29 0.6938 0.00000 30 0.8513 0.00000 31 0.9759 0.00000 32 1.2973 0.00000 33 1.4223 0.00000 34 1.5449 0.00000 35 1.6326 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.1728 2.00000 2 -23.9528 2.00000 3 -23.5902 2.00000 4 -23.2938 2.00000 5 -14.1193 2.00000 6 -13.3827 2.00000 7 -12.4948 2.00000 8 -11.4564 2.00000 9 -10.4270 2.00000 10 -9.8569 2.00000 11 -9.3763 2.00000 12 -9.3126 2.00000 13 -8.7782 2.00000 14 -8.6762 2.00000 15 -8.4185 2.00000 16 -8.0632 2.00000 17 -7.8447 2.00000 18 -7.3021 2.00000 19 -7.1855 2.00000 20 -7.1170 2.00000 21 -6.6912 2.00000 22 -6.3864 2.00001 23 -6.1829 2.00261 24 -5.8747 2.03312 25 -5.8464 1.97515 26 0.1063 0.00000 27 0.2641 0.00000 28 0.5565 0.00000 29 0.6673 0.00000 30 0.9370 0.00000 31 0.9607 0.00000 32 1.2385 0.00000 33 1.3547 0.00000 34 1.5052 0.00000 35 1.6424 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.1722 2.00000 2 -23.9525 2.00000 3 -23.5900 2.00000 4 -23.2934 2.00000 5 -14.1188 2.00000 6 -13.3826 2.00000 7 -12.4957 2.00000 8 -11.4561 2.00000 9 -10.4218 2.00000 10 -9.8589 2.00000 11 -9.3821 2.00000 12 -9.3115 2.00000 13 -8.7765 2.00000 14 -8.6696 2.00000 15 -8.4197 2.00000 16 -8.0639 2.00000 17 -7.8489 2.00000 18 -7.2970 2.00000 19 -7.1883 2.00000 20 -7.1162 2.00000 21 -6.6898 2.00000 22 -6.3825 2.00001 23 -6.1863 2.00242 24 -5.8747 2.03312 25 -5.8419 1.96281 26 0.1598 0.00000 27 0.3568 0.00000 28 0.5749 0.00000 29 0.5977 0.00000 30 0.8831 0.00000 31 1.0596 0.00000 32 1.1468 0.00000 33 1.3377 0.00000 34 1.5129 0.00000 35 1.6294 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.680 -16.762 -0.030 -0.019 0.004 0.037 0.024 -0.005 -16.762 20.568 0.038 0.024 -0.005 -0.047 -0.030 0.006 -0.030 0.038 -10.249 0.021 -0.055 12.659 -0.028 0.073 -0.019 0.024 0.021 -10.243 0.058 -0.028 12.651 -0.078 0.004 -0.005 -0.055 0.058 -10.341 0.073 -0.078 12.782 0.037 -0.047 12.659 -0.028 0.073 -15.556 0.037 -0.098 0.024 -0.030 -0.028 12.651 -0.078 0.037 -15.544 0.105 -0.005 0.006 0.073 -0.078 12.782 -0.098 0.105 -15.721 total augmentation occupancy for first ion, spin component: 1 3.030 0.584 0.104 0.062 -0.013 0.041 0.025 -0.005 0.584 0.141 0.095 0.060 -0.012 0.018 0.012 -0.003 0.104 0.095 2.288 -0.046 0.112 0.289 -0.029 0.075 0.062 0.060 -0.046 2.287 -0.117 -0.029 0.283 -0.080 -0.013 -0.012 0.112 -0.117 2.478 0.075 -0.080 0.415 0.041 0.018 0.289 -0.029 0.075 0.041 -0.008 0.021 0.025 0.012 -0.029 0.283 -0.080 -0.008 0.041 -0.022 -0.005 -0.003 0.075 -0.080 0.415 0.021 -0.022 0.078 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 244.75888 1006.47927 -348.68000 -43.07993 -151.54911 -573.04180 Hartree 988.03537 1404.82262 482.98040 -20.42465 -97.24333 -415.35215 E(xc) -204.40758 -203.43383 -204.54014 -0.12037 -0.15253 -0.33215 Local -1821.28735 -2954.04438 -728.53027 53.49438 241.88842 976.86950 n-local 16.38932 15.90147 16.13522 -0.49314 -0.09011 0.57236 augment 7.89288 6.07476 8.10264 0.71121 0.31819 0.34171 Kinetic 757.96199 713.91771 764.52511 10.00739 6.45476 10.61145 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.1234408 -2.7493253 -2.4739850 0.0948799 -0.3737204 -0.3310797 in kB -5.0043061 -4.4049067 -3.9637627 0.1520144 -0.5987664 -0.5304484 external PRESSURE = -4.4576585 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.453E+02 0.160E+03 0.633E+02 0.468E+02 -.172E+03 -.710E+02 -.159E+01 0.120E+02 0.776E+01 -.129E-03 -.198E-02 -.422E-03 -.507E+02 -.627E+02 0.726E+02 0.371E+02 0.621E+02 -.726E+02 0.136E+02 0.689E+00 0.217E-01 0.848E-03 0.180E-04 0.146E-03 0.656E+02 0.841E+02 -.164E+03 -.640E+02 -.918E+02 0.180E+03 -.159E+01 0.758E+01 -.159E+02 -.224E-03 -.244E-03 0.312E-03 0.666E+02 -.117E+03 0.811E+02 -.435E+02 0.980E+02 -.105E+03 -.232E+02 0.189E+02 0.236E+02 -.629E-03 0.252E-03 0.141E-02 0.864E+02 0.153E+03 0.502E+01 -.886E+02 -.156E+03 -.562E+01 0.204E+01 0.307E+01 0.678E+00 0.144E-02 -.235E-03 -.868E-03 -.157E+03 0.686E+02 0.392E+02 0.161E+03 -.696E+02 -.399E+02 -.401E+01 0.103E+01 0.612E+00 -.717E-03 -.370E-02 0.789E-03 0.715E+02 -.720E+02 -.155E+03 -.724E+02 0.744E+02 0.156E+03 0.880E+00 -.246E+01 -.171E+01 -.205E-03 -.203E-03 0.785E-03 -.501E+02 -.144E+03 0.459E+02 0.505E+02 0.148E+03 -.467E+02 -.362E+00 -.342E+01 0.669E+00 0.302E-03 0.276E-02 -.299E-03 0.241E+01 0.448E+02 -.241E+02 -.204E+01 -.474E+02 0.257E+02 -.366E+00 0.267E+01 -.166E+01 0.529E-04 -.554E-04 -.617E-04 0.396E+02 0.207E+02 0.309E+02 -.418E+02 -.209E+02 -.330E+02 0.227E+01 0.283E+00 0.214E+01 0.839E-04 -.798E-04 -.151E-04 -.280E+02 0.229E+02 0.413E+02 0.292E+02 -.243E+02 -.443E+02 -.115E+01 0.127E+01 0.275E+01 0.537E-05 -.303E-03 -.141E-04 -.432E+02 0.928E+01 -.273E+02 0.456E+02 -.943E+01 0.298E+02 -.224E+01 0.945E-01 -.228E+01 0.591E-04 -.210E-03 0.724E-04 0.434E+02 -.838E+01 -.271E+02 -.462E+02 0.850E+01 0.281E+02 0.292E+01 -.207E+00 -.996E+00 0.284E-04 -.176E-04 0.240E-04 -.189E+02 -.227E+02 -.431E+02 0.208E+02 0.238E+02 0.451E+02 -.209E+01 -.111E+01 -.205E+01 -.578E-04 0.243E-04 0.152E-04 0.178E+02 -.348E+02 0.568E+01 -.205E+02 0.363E+02 -.504E+01 0.275E+01 -.142E+01 -.617E+00 0.114E-04 0.298E-03 0.843E-05 -.149E+02 -.186E+02 0.394E+02 0.157E+02 0.191E+02 -.423E+02 -.827E+00 -.555E+00 0.292E+01 0.397E-04 0.236E-03 -.776E-04 -.320E+02 -.250E+02 -.165E+02 0.342E+02 0.260E+02 0.183E+02 -.226E+01 -.104E+01 -.179E+01 -.126E-04 0.182E-03 -.130E-04 0.572E+02 -.890E+02 0.169E+02 -.613E+02 0.957E+02 -.181E+02 0.417E+01 -.694E+01 0.121E+01 -.280E-03 0.500E-03 0.675E-04 ----------------------------------------------------------------------------------------------- 0.111E+02 -.305E+02 -.153E+02 0.000E+00 0.142E-13 -.959E-13 -.111E+02 0.305E+02 0.153E+02 0.612E-03 -.276E-02 0.185E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65127 2.59277 4.88984 -0.065577 -0.061640 0.101199 5.51867 5.04058 4.23178 -0.025884 0.038200 -0.052166 2.88676 3.47912 6.77006 -0.027234 -0.082450 -0.090479 2.57784 5.81987 5.57793 -0.120852 0.230494 -0.024337 3.25689 2.29169 5.69271 -0.148051 0.071171 0.077211 5.94601 3.48804 4.46225 0.040645 0.024904 -0.013733 2.46122 5.04348 7.03457 0.025783 -0.065756 0.026698 5.74256 6.64936 4.00256 0.063296 0.085434 -0.106222 3.42780 1.03217 6.46991 0.009439 0.048833 -0.013706 2.17021 2.15407 4.67744 0.036620 0.029826 0.061266 6.46964 2.91316 3.20927 0.065739 -0.073388 -0.237416 6.97840 3.44082 5.52195 0.091456 -0.049019 0.202298 1.04826 5.14581 7.52621 0.152487 -0.080696 0.055154 3.44763 5.58306 8.02005 -0.133841 -0.004450 -0.025633 4.46088 7.34314 4.28806 0.034154 0.092070 0.027593 6.14415 6.91326 2.58813 -0.013520 -0.033283 -0.020683 6.84174 7.15182 4.88418 -0.067682 -0.006961 0.049523 2.07093 6.64296 5.46368 0.083023 -0.163289 -0.016566 ----------------------------------------------------------------------------------- total drift: -0.000244 0.009274 0.002155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3120978366 eV energy without entropy= -90.3369224794 energy(sigma->0) = -90.32037272 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.986 0.004 4.223 2 1.231 2.988 0.004 4.223 3 1.234 2.976 0.005 4.214 4 1.245 2.946 0.010 4.202 5 0.669 0.952 0.308 1.928 6 0.670 0.971 0.323 1.963 7 0.673 0.956 0.299 1.929 8 0.686 0.980 0.207 1.873 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.154 0.001 0.000 0.155 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.16 15.77 1.16 26.09 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): 161.286 User time (sec): 160.362 System time (sec): 0.924 Elapsed time (sec): 161.766 Maximum memory used (kb): 894660. Average memory used (kb): N/A Minor page faults: 181117 Major page faults: 0 Voluntary context switches: 6452