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 10:07:56 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 0.453 0.268 0.483- 5 1.63 6 1.64 2 0.541 0.493 0.366- 6 1.64 8 1.65 3 0.311 0.359 0.694- 5 1.63 7 1.66 4 0.252 0.612 0.611- 18 0.97 7 1.65 5 0.325 0.242 0.581- 9 1.49 10 1.49 3 1.63 1 1.63 6 0.585 0.348 0.428- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.240 0.503 0.734- 13 1.48 14 1.48 4 1.65 3 1.66 8 0.565 0.656 0.357- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.348 0.113 0.651- 5 1.49 10 0.203 0.238 0.496- 5 1.49 11 0.644 0.268 0.319- 6 1.48 12 0.681 0.372 0.539- 6 1.49 13 0.095 0.483 0.756- 7 1.48 14 0.311 0.551 0.855- 7 1.48 15 0.437 0.720 0.317- 8 1.49 16 0.672 0.688 0.258- 8 1.49 17 0.605 0.708 0.492- 8 1.50 18 0.341 0.649 0.594- 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) 0.453186520 0.268341350 0.483373060 0.540614380 0.493063690 0.365600360 0.311177570 0.358749860 0.694035390 0.252247210 0.612495060 0.611236240 0.325285990 0.242331150 0.581257410 0.584948980 0.348473190 0.427773930 0.240096810 0.502786120 0.734101760 0.565411510 0.655994160 0.357069940 0.347555550 0.112843220 0.650624050 0.203400160 0.238308650 0.495638760 0.644184660 0.267624820 0.318919960 0.681243460 0.371746370 0.538971460 0.095046330 0.483269540 0.756190500 0.310561080 0.551282190 0.855189960 0.437201630 0.720494270 0.316734490 0.672208500 0.688152750 0.257550000 0.604942800 0.707758210 0.492371160 0.340773360 0.648803660 0.594419200 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) 0.45318652 0.26834135 0.48337306 0.54061438 0.49306369 0.36560036 0.31117757 0.35874986 0.69403539 0.25224721 0.61249506 0.61123624 0.32528599 0.24233115 0.58125741 0.58494898 0.34847319 0.42777393 0.24009681 0.50278612 0.73410176 0.56541151 0.65599416 0.35706994 0.34755555 0.11284322 0.65062405 0.20340016 0.23830865 0.49563876 0.64418466 0.26762482 0.31891996 0.68124346 0.37174637 0.53897146 0.09504633 0.48326954 0.75619050 0.31056108 0.55128219 0.85518996 0.43720163 0.72049427 0.31673449 0.67220850 0.68815275 0.25755000 0.60494280 0.70775821 0.49237116 0.34077336 0.64880366 0.59441920 position of ions in cartesian coordinates (Angst): 4.53186520 2.68341350 4.83373060 5.40614380 4.93063690 3.65600360 3.11177570 3.58749860 6.94035390 2.52247210 6.12495060 6.11236240 3.25285990 2.42331150 5.81257410 5.84948980 3.48473190 4.27773930 2.40096810 5.02786120 7.34101760 5.65411510 6.55994160 3.57069940 3.47555550 1.12843220 6.50624050 2.03400160 2.38308650 4.95638760 6.44184660 2.67624820 3.18919960 6.81243460 3.71746370 5.38971460 0.95046330 4.83269540 7.56190500 3.10561080 5.51282190 8.55189960 4.37201630 7.20494270 3.16734490 6.72208500 6.88152750 2.57550000 6.04942800 7.07758210 4.92371160 3.40773360 6.48803660 5.94419200 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1349 Maximum index for augmentation-charges 4066 (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) : 0.3661339E+03 (-0.1430162E+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 = 830.14894471 -Hartree energ DENC = -2623.84639909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84187746 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01248114 eigenvalues EBANDS = -272.72290005 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.13385987 eV energy without entropy = 366.14634101 energy(sigma->0) = 366.13802025 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3650311E+03 (-0.3533455E+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 = 830.14894471 -Hartree energ DENC = -2623.84639909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84187746 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145348 eigenvalues EBANDS = -637.76795605 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.10273850 eV energy without entropy = 1.10128502 energy(sigma->0) = 1.10225400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.9670768E+02 (-0.9637529E+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 = 830.14894471 -Hartree energ DENC = -2623.84639909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84187746 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02230151 eigenvalues EBANDS = -734.49648386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.60494129 eV energy without entropy = -95.62724279 energy(sigma->0) = -95.61237512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4676770E+01 (-0.4666004E+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 = 830.14894471 -Hartree energ DENC = -2623.84639909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84187746 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02823167 eigenvalues EBANDS = -739.17918397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28171124 eV energy without entropy = -100.30994291 energy(sigma->0) = -100.29112180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9248605E-01 (-0.9244884E-01) number of electron 50.0000001 magnetization augmentation part 2.6731250 magnetization Broyden mixing: rms(total) = 0.22306E+01 rms(broyden)= 0.22296E+01 rms(prec ) = 0.27416E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2623.84639909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84187746 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02791438 eigenvalues EBANDS = -739.27135274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37419729 eV energy without entropy = -100.40211167 energy(sigma->0) = -100.38350208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8696118E+01 (-0.3091858E+01) number of electron 50.0000001 magnetization augmentation part 2.1113478 magnetization Broyden mixing: rms(total) = 0.11755E+01 rms(broyden)= 0.11751E+01 rms(prec ) = 0.13085E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1707 1.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2727.21531760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63775207 PAW double counting = 3116.69910469 -3055.12028245 entropy T*S EENTRO = 0.02353194 eigenvalues EBANDS = -632.48696360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67807905 eV energy without entropy = -91.70161098 energy(sigma->0) = -91.68592303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8321228E+00 (-0.1814022E+00) number of electron 50.0000001 magnetization augmentation part 2.0233327 magnetization Broyden mixing: rms(total) = 0.48469E+00 rms(broyden)= 0.48462E+00 rms(prec ) = 0.59025E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2613 1.1391 1.3834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2753.74079797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.75915950 PAW double counting = 4766.91363127 -4705.45010898 entropy T*S EENTRO = 0.02000317 eigenvalues EBANDS = -607.13193915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84595626 eV energy without entropy = -90.86595943 energy(sigma->0) = -90.85262398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3798439E+00 (-0.5526835E-01) number of electron 50.0000001 magnetization augmentation part 2.0460538 magnetization Broyden mixing: rms(total) = 0.16919E+00 rms(broyden)= 0.16917E+00 rms(prec ) = 0.22853E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.2026 1.1014 1.1014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2768.61415358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.00070704 PAW double counting = 5485.38380766 -5423.92290455 entropy T*S EENTRO = 0.01823228 eigenvalues EBANDS = -593.11589706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46611232 eV energy without entropy = -90.48434460 energy(sigma->0) = -90.47218974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8304112E-01 (-0.1345483E-01) number of electron 50.0000000 magnetization augmentation part 2.0497445 magnetization Broyden mixing: rms(total) = 0.42559E-01 rms(broyden)= 0.42536E-01 rms(prec ) = 0.83255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5399 2.4039 1.1082 1.1082 1.5392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2784.43974045 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03467398 PAW double counting = 5799.47007715 -5738.06401469 entropy T*S EENTRO = 0.01740207 eigenvalues EBANDS = -578.18556517 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38307120 eV energy without entropy = -90.40047327 energy(sigma->0) = -90.38887189 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3934346E-02 (-0.4797876E-02) number of electron 50.0000001 magnetization augmentation part 2.0389119 magnetization Broyden mixing: rms(total) = 0.32450E-01 rms(broyden)= 0.32435E-01 rms(prec ) = 0.53529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5437 2.2720 2.2720 0.9203 1.1271 1.1271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2793.17051333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41190789 PAW double counting = 5839.92223562 -5778.53107722 entropy T*S EENTRO = 0.01691859 eigenvalues EBANDS = -569.81270431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37913685 eV energy without entropy = -90.39605545 energy(sigma->0) = -90.38477638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3808482E-02 (-0.7805681E-03) number of electron 50.0000001 magnetization augmentation part 2.0421179 magnetization Broyden mixing: rms(total) = 0.11868E-01 rms(broyden)= 0.11866E-01 rms(prec ) = 0.30385E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5499 2.6545 2.0182 1.0104 1.1795 1.2184 1.2184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2793.61935649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33617891 PAW double counting = 5783.33248997 -5721.90645866 entropy T*S EENTRO = 0.01647749 eigenvalues EBANDS = -569.32637245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38294534 eV energy without entropy = -90.39942282 energy(sigma->0) = -90.38843783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3283446E-02 (-0.6865386E-03) number of electron 50.0000000 magnetization augmentation part 2.0461340 magnetization Broyden mixing: rms(total) = 0.13814E-01 rms(broyden)= 0.13805E-01 rms(prec ) = 0.23688E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5108 2.6209 2.6209 0.9687 1.1393 1.1393 1.0431 1.0431 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2795.99247260 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40886081 PAW double counting = 5783.93198052 -5722.49413555 entropy T*S EENTRO = 0.01600790 eigenvalues EBANDS = -567.04056577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38622878 eV energy without entropy = -90.40223668 energy(sigma->0) = -90.39156475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.2283196E-02 (-0.2046560E-03) number of electron 50.0000000 magnetization augmentation part 2.0437341 magnetization Broyden mixing: rms(total) = 0.76923E-02 rms(broyden)= 0.76897E-02 rms(prec ) = 0.14708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6187 3.1864 2.5007 2.0107 0.9428 1.0880 1.0880 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2796.96445025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40902576 PAW double counting = 5770.74548152 -5709.30724156 entropy T*S EENTRO = 0.01603625 eigenvalues EBANDS = -566.07145960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38851198 eV energy without entropy = -90.40454823 energy(sigma->0) = -90.39385739 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3113655E-02 (-0.1348482E-03) number of electron 50.0000001 magnetization augmentation part 2.0424043 magnetization Broyden mixing: rms(total) = 0.70442E-02 rms(broyden)= 0.70417E-02 rms(prec ) = 0.10255E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6963 4.2995 2.4155 2.4155 1.1571 1.1571 1.0755 0.8956 0.9254 0.9254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2798.41707050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44739863 PAW double counting = 5780.77081360 -5719.33251616 entropy T*S EENTRO = 0.01588870 eigenvalues EBANDS = -564.66023580 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39162563 eV energy without entropy = -90.40751434 energy(sigma->0) = -90.39692187 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1557866E-02 (-0.2591641E-04) number of electron 50.0000001 magnetization augmentation part 2.0417380 magnetization Broyden mixing: rms(total) = 0.56548E-02 rms(broyden)= 0.56542E-02 rms(prec ) = 0.79390E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7427 5.0044 2.5551 2.4449 1.0488 1.0488 1.3423 1.1067 1.1067 0.8845 0.8845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2798.88096463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45775360 PAW double counting = 5782.04677336 -5720.61005887 entropy T*S EENTRO = 0.01578889 eigenvalues EBANDS = -564.20657175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39318350 eV energy without entropy = -90.40897239 energy(sigma->0) = -90.39844646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1400563E-02 (-0.9935633E-04) number of electron 50.0000000 magnetization augmentation part 2.0438289 magnetization Broyden mixing: rms(total) = 0.33653E-02 rms(broyden)= 0.33593E-02 rms(prec ) = 0.47378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8421 6.0316 2.8433 2.5317 1.8051 1.0229 1.0229 1.1119 1.1119 0.9461 0.9461 0.8899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2798.80360636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44243993 PAW double counting = 5775.96430140 -5714.52356788 entropy T*S EENTRO = 0.01573632 eigenvalues EBANDS = -564.27398338 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39458406 eV energy without entropy = -90.41032038 energy(sigma->0) = -90.39982950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6708524E-03 (-0.1120587E-04) number of electron 50.0000000 magnetization augmentation part 2.0438508 magnetization Broyden mixing: rms(total) = 0.32489E-02 rms(broyden)= 0.32487E-02 rms(prec ) = 0.40575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8546 6.3826 3.0308 2.4013 2.1916 1.0458 1.0458 1.1636 1.1636 0.9718 0.9718 0.9563 0.9306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2798.83102637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43990763 PAW double counting = 5776.63790595 -5715.19764411 entropy T*S EENTRO = 0.01577005 eigenvalues EBANDS = -564.24426397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39525492 eV energy without entropy = -90.41102496 energy(sigma->0) = -90.40051160 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3431895E-03 (-0.9152121E-05) number of electron 50.0000000 magnetization augmentation part 2.0437960 magnetization Broyden mixing: rms(total) = 0.16223E-02 rms(broyden)= 0.16216E-02 rms(prec ) = 0.20790E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9462 6.9703 3.6951 2.5775 2.2441 1.7202 1.0678 1.0678 1.1270 1.1270 0.9632 0.9632 0.8885 0.8885 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2798.77932293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43573517 PAW double counting = 5778.11013359 -5716.66924247 entropy T*S EENTRO = 0.01577436 eigenvalues EBANDS = -564.29277172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39559810 eV energy without entropy = -90.41137247 energy(sigma->0) = -90.40085623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1409132E-03 (-0.7039333E-05) number of electron 50.0000000 magnetization augmentation part 2.0431114 magnetization Broyden mixing: rms(total) = 0.86721E-03 rms(broyden)= 0.86568E-03 rms(prec ) = 0.10897E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9083 7.1628 3.8684 2.6180 2.2918 1.7421 1.0598 1.0598 1.0765 1.0765 1.0678 1.0678 0.9636 0.8309 0.8309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2798.84516404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44044821 PAW double counting = 5781.37558268 -5719.93592552 entropy T*S EENTRO = 0.01578145 eigenvalues EBANDS = -564.23055769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39573902 eV energy without entropy = -90.41152046 energy(sigma->0) = -90.40099950 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3615673E-04 (-0.4414022E-06) number of electron 50.0000000 magnetization augmentation part 2.0431100 magnetization Broyden mixing: rms(total) = 0.76531E-03 rms(broyden)= 0.76524E-03 rms(prec ) = 0.93379E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9716 7.5371 4.0884 2.6341 2.6341 1.8838 1.6856 1.0859 1.0859 1.1172 1.1172 1.0404 1.0404 0.9584 0.8324 0.8324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2798.83064755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43976861 PAW double counting = 5780.78070106 -5719.34098211 entropy T*S EENTRO = 0.01578990 eigenvalues EBANDS = -564.24450098 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39577517 eV energy without entropy = -90.41156507 energy(sigma->0) = -90.40103847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.3705931E-04 (-0.1030840E-05) number of electron 50.0000000 magnetization augmentation part 2.0431914 magnetization Broyden mixing: rms(total) = 0.30118E-03 rms(broyden)= 0.30090E-03 rms(prec ) = 0.38562E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9381 7.6336 4.2227 2.8359 2.8359 1.9597 1.5968 1.0789 1.0789 1.0664 1.0664 1.1195 1.1195 0.9416 0.8270 0.8138 0.8138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2798.81299835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43908493 PAW double counting = 5779.29442957 -5717.85457494 entropy T*S EENTRO = 0.01578969 eigenvalues EBANDS = -564.26163904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39581223 eV energy without entropy = -90.41160193 energy(sigma->0) = -90.40107546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4303836E-05 (-0.4388757E-06) number of electron 50.0000000 magnetization augmentation part 2.0431914 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 830.14894471 -Hartree energ DENC = -2798.81061675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43896748 PAW double counting = 5779.25429601 -5717.81434200 entropy T*S EENTRO = 0.01577906 eigenvalues EBANDS = -564.26399625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39581654 eV energy without entropy = -90.41159560 energy(sigma->0) = -90.40107623 -------------------------------------------------------------------------------------------------------- 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 -79.6721 2 -79.7283 3 -79.6496 4 -79.6740 5 -93.0065 6 -93.1128 7 -93.0022 8 -92.8955 9 -39.5564 10 -39.5215 11 -39.6618 12 -39.6632 13 -39.7228 14 -39.6645 15 -39.8197 16 -39.8456 17 -39.8485 18 -44.0042 E-fermi : -5.7749 XC(G=0): -2.6785 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2559 2.00000 2 -24.0362 2.00000 3 -23.7010 2.00000 4 -23.3475 2.00000 5 -14.1349 2.00000 6 -13.3926 2.00000 7 -12.6159 2.00000 8 -11.6373 2.00000 9 -10.5683 2.00000 10 -9.7170 2.00000 11 -9.4705 2.00000 12 -9.3087 2.00000 13 -9.0201 2.00000 14 -8.6925 2.00000 15 -8.4605 2.00000 16 -8.2152 2.00000 17 -7.9701 2.00000 18 -7.6922 2.00000 19 -7.1894 2.00000 20 -6.8554 2.00000 21 -6.7833 2.00000 22 -6.5555 2.00000 23 -6.3772 2.00018 24 -6.1857 2.01337 25 -5.9366 1.98441 26 -0.1527 0.00000 27 0.0897 0.00000 28 0.5156 0.00000 29 0.6109 0.00000 30 0.7177 0.00000 31 1.0983 0.00000 32 1.3932 0.00000 33 1.4723 0.00000 34 1.5756 0.00000 35 1.7213 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2563 2.00000 2 -24.0367 2.00000 3 -23.7015 2.00000 4 -23.3481 2.00000 5 -14.1352 2.00000 6 -13.3929 2.00000 7 -12.6164 2.00000 8 -11.6376 2.00000 9 -10.5680 2.00000 10 -9.7167 2.00000 11 -9.4734 2.00000 12 -9.3089 2.00000 13 -9.0196 2.00000 14 -8.6929 2.00000 15 -8.4606 2.00000 16 -8.2148 2.00000 17 -7.9711 2.00000 18 -7.6933 2.00000 19 -7.1919 2.00000 20 -6.8566 2.00000 21 -6.7838 2.00000 22 -6.5564 2.00000 23 -6.3803 2.00016 24 -6.1798 2.01476 25 -5.9423 1.99771 26 -0.1172 0.00000 27 0.1671 0.00000 28 0.5492 0.00000 29 0.6297 0.00000 30 0.7671 0.00000 31 0.8890 0.00000 32 1.2748 0.00000 33 1.4345 0.00000 34 1.5808 0.00000 35 1.7046 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2563 2.00000 2 -24.0368 2.00000 3 -23.7016 2.00000 4 -23.3479 2.00000 5 -14.1349 2.00000 6 -13.3929 2.00000 7 -12.6171 2.00000 8 -11.6378 2.00000 9 -10.5661 2.00000 10 -9.7191 2.00000 11 -9.4708 2.00000 12 -9.3101 2.00000 13 -9.0202 2.00000 14 -8.6916 2.00000 15 -8.4611 2.00000 16 -8.2173 2.00000 17 -7.9740 2.00000 18 -7.6909 2.00000 19 -7.1897 2.00000 20 -6.8579 2.00000 21 -6.7846 2.00000 22 -6.5582 2.00000 23 -6.3745 2.00019 24 -6.1875 2.01298 25 -5.9327 1.97431 26 -0.1427 0.00000 27 0.1919 0.00000 28 0.5175 0.00000 29 0.6107 0.00000 30 0.8459 0.00000 31 1.0109 0.00000 32 1.0387 0.00000 33 1.3915 0.00000 34 1.5537 0.00000 35 1.7048 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2563 2.00000 2 -24.0368 2.00000 3 -23.7015 2.00000 4 -23.3480 2.00000 5 -14.1352 2.00000 6 -13.3927 2.00000 7 -12.6165 2.00000 8 -11.6379 2.00000 9 -10.5683 2.00000 10 -9.7178 2.00000 11 -9.4709 2.00000 12 -9.3102 2.00000 13 -9.0193 2.00000 14 -8.6925 2.00000 15 -8.4611 2.00000 16 -8.2163 2.00000 17 -7.9713 2.00000 18 -7.6925 2.00000 19 -7.1909 2.00000 20 -6.8551 2.00000 21 -6.7838 2.00000 22 -6.5561 2.00000 23 -6.3788 2.00017 24 -6.1867 2.01316 25 -5.9372 1.98588 26 -0.1230 0.00000 27 0.1629 0.00000 28 0.5237 0.00000 29 0.5977 0.00000 30 0.7569 0.00000 31 1.0121 0.00000 32 1.1870 0.00000 33 1.3956 0.00000 34 1.5350 0.00000 35 1.6684 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2563 2.00000 2 -24.0368 2.00000 3 -23.7015 2.00000 4 -23.3480 2.00000 5 -14.1349 2.00000 6 -13.3928 2.00000 7 -12.6172 2.00000 8 -11.6377 2.00000 9 -10.5655 2.00000 10 -9.7183 2.00000 11 -9.4735 2.00000 12 -9.3098 2.00000 13 -9.0192 2.00000 14 -8.6915 2.00000 15 -8.4608 2.00000 16 -8.2165 2.00000 17 -7.9742 2.00000 18 -7.6913 2.00000 19 -7.1914 2.00000 20 -6.8583 2.00000 21 -6.7840 2.00000 22 -6.5579 2.00000 23 -6.3767 2.00018 24 -6.1809 2.01450 25 -5.9378 1.98740 26 -0.1047 0.00000 27 0.2310 0.00000 28 0.5530 0.00000 29 0.6778 0.00000 30 0.8248 0.00000 31 0.9701 0.00000 32 1.1704 0.00000 33 1.3022 0.00000 34 1.4844 0.00000 35 1.5552 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2563 2.00000 2 -24.0368 2.00000 3 -23.7016 2.00000 4 -23.3479 2.00000 5 -14.1350 2.00000 6 -13.3925 2.00000 7 -12.6173 2.00000 8 -11.6380 2.00000 9 -10.5657 2.00000 10 -9.7195 2.00000 11 -9.4708 2.00000 12 -9.3111 2.00000 13 -9.0188 2.00000 14 -8.6909 2.00000 15 -8.4613 2.00000 16 -8.2179 2.00000 17 -7.9746 2.00000 18 -7.6905 2.00000 19 -7.1903 2.00000 20 -6.8568 2.00000 21 -6.7841 2.00000 22 -6.5579 2.00000 23 -6.3753 2.00018 24 -6.1878 2.01290 25 -5.9325 1.97378 26 -0.1223 0.00000 27 0.2350 0.00000 28 0.5739 0.00000 29 0.6426 0.00000 30 0.8064 0.00000 31 0.9836 0.00000 32 1.1077 0.00000 33 1.2619 0.00000 34 1.4780 0.00000 35 1.6762 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2563 2.00000 2 -24.0367 2.00000 3 -23.7015 2.00000 4 -23.3480 2.00000 5 -14.1353 2.00000 6 -13.3927 2.00000 7 -12.6166 2.00000 8 -11.6377 2.00000 9 -10.5677 2.00000 10 -9.7169 2.00000 11 -9.4733 2.00000 12 -9.3098 2.00000 13 -9.0184 2.00000 14 -8.6922 2.00000 15 -8.4609 2.00000 16 -8.2156 2.00000 17 -7.9714 2.00000 18 -7.6926 2.00000 19 -7.1928 2.00000 20 -6.8554 2.00000 21 -6.7835 2.00000 22 -6.5561 2.00000 23 -6.3811 2.00016 24 -6.1797 2.01478 25 -5.9425 1.99817 26 -0.0955 0.00000 27 0.2105 0.00000 28 0.6011 0.00000 29 0.6582 0.00000 30 0.7754 0.00000 31 0.9956 0.00000 32 1.2097 0.00000 33 1.3145 0.00000 34 1.4353 0.00000 35 1.5989 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2558 2.00000 2 -24.0365 2.00000 3 -23.7011 2.00000 4 -23.3475 2.00000 5 -14.1349 2.00000 6 -13.3923 2.00000 7 -12.6171 2.00000 8 -11.6374 2.00000 9 -10.5649 2.00000 10 -9.7183 2.00000 11 -9.4731 2.00000 12 -9.3104 2.00000 13 -9.0176 2.00000 14 -8.6903 2.00000 15 -8.4606 2.00000 16 -8.2168 2.00000 17 -7.9745 2.00000 18 -7.6902 2.00000 19 -7.1917 2.00000 20 -6.8567 2.00000 21 -6.7833 2.00000 22 -6.5573 2.00000 23 -6.3771 2.00018 24 -6.1804 2.01463 25 -5.9372 1.98585 26 -0.0784 0.00000 27 0.2631 0.00000 28 0.5399 0.00000 29 0.6878 0.00000 30 0.9298 0.00000 31 1.0661 0.00000 32 1.1222 0.00000 33 1.3183 0.00000 34 1.3491 0.00000 35 1.5432 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 -16.761 -0.026 -0.022 -0.001 0.033 0.027 0.002 -16.761 20.567 0.034 0.027 0.002 -0.042 -0.035 -0.002 -0.026 0.034 -10.240 0.024 -0.047 12.648 -0.032 0.063 -0.022 0.027 0.024 -10.257 0.069 -0.032 12.670 -0.092 -0.001 0.002 -0.047 0.069 -10.331 0.063 -0.092 12.769 0.033 -0.042 12.648 -0.032 0.063 -15.541 0.043 -0.085 0.027 -0.035 -0.032 12.670 -0.092 0.043 -15.570 0.124 0.002 -0.002 0.063 -0.092 12.769 -0.085 0.124 -15.703 total augmentation occupancy for first ion, spin component: 1 3.030 0.584 0.091 0.074 0.001 0.037 0.030 0.001 0.584 0.141 0.086 0.069 0.005 0.016 0.014 0.001 0.091 0.086 2.273 -0.049 0.096 0.279 -0.032 0.065 0.074 0.069 -0.049 2.320 -0.140 -0.032 0.304 -0.094 0.001 0.005 0.096 -0.140 2.458 0.065 -0.094 0.402 0.037 0.016 0.279 -0.032 0.065 0.039 -0.009 0.018 0.030 0.014 -0.032 0.304 -0.094 -0.009 0.046 -0.026 0.001 0.001 0.065 -0.094 0.402 0.018 -0.026 0.075 ------------------------ 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 27.81175 819.68224 -17.34713 8.62642 -146.80576 -610.43553 Hartree 758.63271 1283.64313 756.54512 -22.21236 -83.62100 -427.16398 E(xc) -204.20608 -203.68966 -204.46009 0.13900 -0.17767 -0.35859 Local -1360.02302 -2663.68732 -1331.23950 23.32623 222.43866 1020.43815 n-local 16.98708 16.32121 16.71660 0.36597 -0.16703 -0.60534 augment 6.82641 6.89103 8.01674 -0.59073 0.39876 0.73535 Kinetic 743.52881 730.87192 761.85269 -9.76362 8.03486 17.29817 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.9092830 -2.4344099 -2.3825231 -0.1090922 0.1008266 -0.0917756 in kB -4.6611872 -3.9003563 -3.8172245 -0.1747851 0.1615420 -0.1470408 external PRESSURE = -4.1262560 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 ----------------------------------------------------------------------------------------------- -.271E+02 0.149E+03 0.646E+02 0.265E+02 -.160E+03 -.734E+02 0.916E+00 0.109E+02 0.867E+01 -.869E-05 -.553E-03 0.635E-03 -.227E+02 -.453E+02 0.121E+03 0.893E+01 0.418E+02 -.132E+03 0.138E+02 0.378E+01 0.109E+02 0.686E-03 0.326E-03 0.370E-03 0.147E+02 0.680E+02 -.157E+03 -.410E+01 -.717E+02 0.172E+03 -.108E+02 0.410E+01 -.149E+02 0.368E-03 -.655E-03 0.503E-03 0.111E+03 -.158E+03 0.470E+02 -.146E+03 0.164E+03 -.642E+02 0.344E+02 -.657E+01 0.171E+02 -.928E-03 0.982E-03 -.255E-03 0.918E+02 0.148E+03 -.118E+01 -.943E+02 -.150E+03 0.101E+01 0.234E+01 0.215E+01 -.684E-01 -.478E-03 -.379E-04 0.989E-03 -.153E+03 0.686E+02 0.250E+02 0.157E+03 -.694E+02 -.250E+02 -.407E+01 0.727E+00 0.112E+00 0.844E-03 -.689E-03 0.365E-03 0.857E+02 -.420E+02 -.143E+03 -.869E+02 0.439E+02 0.145E+03 0.142E+01 -.217E+01 -.228E+01 0.944E-04 0.364E-03 -.681E-03 -.453E+02 -.141E+03 0.433E+02 0.455E+02 0.144E+03 -.433E+02 -.216E+00 -.329E+01 0.175E-01 0.161E-03 0.120E-02 -.148E-04 0.122E+01 0.458E+02 -.221E+02 -.750E+00 -.486E+02 0.236E+02 -.478E+00 0.278E+01 -.148E+01 -.378E-04 -.113E-03 0.108E-03 0.440E+02 0.178E+02 0.257E+02 -.466E+02 -.179E+02 -.275E+02 0.257E+01 0.910E-01 0.183E+01 -.923E-04 -.576E-04 0.781E-04 -.295E+02 0.292E+02 0.346E+02 0.308E+02 -.311E+02 -.370E+02 -.129E+01 0.176E+01 0.239E+01 0.104E-03 -.170E-03 -.838E-04 -.428E+02 0.178E+01 -.285E+02 0.449E+02 -.132E+01 0.309E+02 -.204E+01 -.485E+00 -.235E+01 0.123E-03 -.422E-04 0.149E-03 0.477E+02 0.974E+00 -.197E+02 -.509E+02 -.140E+01 0.202E+02 0.317E+01 0.418E+00 -.488E+00 -.894E-04 0.165E-04 0.105E-05 -.105E+02 -.186E+02 -.449E+02 0.121E+02 0.196E+02 0.476E+02 -.151E+01 -.104E+01 -.261E+01 0.328E-04 0.721E-04 0.461E-04 0.241E+02 -.289E+02 0.202E+02 -.268E+02 0.302E+02 -.211E+02 0.270E+01 -.135E+01 0.858E+00 -.314E-04 0.154E-03 0.293E-05 -.294E+02 -.193E+02 0.280E+02 0.316E+02 0.200E+02 -.301E+02 -.221E+01 -.673E+00 0.207E+01 0.480E-04 0.132E-03 -.802E-04 -.201E+02 -.277E+02 -.256E+02 0.209E+02 0.287E+02 0.282E+02 -.828E+00 -.106E+01 -.271E+01 -.883E-05 0.128E-03 0.956E-04 -.703E+02 -.556E+02 0.131E+02 0.776E+02 0.589E+02 -.148E+02 -.742E+01 -.324E+01 0.162E+01 -.737E-03 -.165E-03 0.157E-03 ----------------------------------------------------------------------------------------------- -.305E+02 -.688E+01 -.187E+02 -.142E-13 0.497E-13 -.426E-13 0.305E+02 0.686E+01 0.187E+02 0.500E-04 0.888E-03 0.238E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.53187 2.68341 4.83373 0.347407 0.119517 -0.183685 5.40614 4.93064 3.65600 -0.025555 0.271803 -0.098575 3.11178 3.58750 6.94035 -0.127499 0.448128 0.393866 2.52247 6.12495 6.11236 0.021412 0.061077 -0.032533 3.25286 2.42331 5.81257 -0.151625 -0.376733 -0.233639 5.84949 3.48473 4.27774 -0.118909 -0.138545 0.093965 2.40097 5.02786 7.34102 0.158545 -0.244238 -0.086193 5.65412 6.55994 3.57070 -0.019380 -0.064925 0.035941 3.47556 1.12843 6.50624 -0.007100 -0.010599 0.041348 2.03400 2.38309 4.95639 -0.021901 0.001070 0.018811 6.44185 2.67625 3.18920 0.037994 -0.087862 -0.049319 6.81243 3.71746 5.38971 0.013271 -0.022365 0.057295 0.95046 4.83270 7.56191 -0.082535 -0.001888 -0.018599 3.10561 5.51282 8.55190 0.047238 0.006982 0.110462 4.37202 7.20494 3.16734 0.012474 -0.005331 -0.011648 6.72208 6.88153 2.57550 -0.038271 -0.015901 0.062730 6.04943 7.07758 4.92371 -0.000791 -0.012589 -0.066752 3.40773 6.48804 5.94419 -0.044775 0.072401 -0.033473 ----------------------------------------------------------------------------------- total drift: -0.023525 -0.019173 -0.001481 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3958165378 eV energy without entropy= -90.4115956016 energy(sigma->0) = -90.40107623 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.977 0.005 4.215 3 1.237 2.976 0.005 4.217 4 1.247 2.942 0.011 4.200 5 0.671 0.968 0.320 1.959 6 0.670 0.962 0.313 1.944 7 0.677 0.963 0.297 1.937 8 0.686 0.976 0.202 1.864 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.76 1.16 26.09 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 158.281 User time (sec): 157.549 System time (sec): 0.732 Elapsed time (sec): 158.482 Maximum memory used (kb): 891120. Average memory used (kb): N/A Minor page faults: 135736 Major page faults: 0 Voluntary context switches: 4359