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 02:07:27 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 0.466 0.237 0.490- 5 1.64 6 1.65 2 0.523 0.488 0.405- 6 1.64 8 1.65 3 0.318 0.355 0.680- 7 1.63 5 1.64 4 0.340 0.603 0.576- 18 0.98 7 1.66 5 0.328 0.228 0.576- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.585 0.341 0.441- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.278 0.512 0.701- 14 1.48 13 1.49 3 1.63 4 1.66 8 0.531 0.653 0.401- 15 1.49 16 1.50 17 1.50 2 1.65 9 0.331 0.103 0.655- 5 1.48 10 0.210 0.231 0.485- 5 1.49 11 0.645 0.281 0.318- 6 1.49 12 0.685 0.354 0.551- 6 1.50 13 0.130 0.529 0.697- 7 1.49 14 0.341 0.559 0.827- 7 1.48 15 0.407 0.736 0.396- 8 1.49 16 0.594 0.684 0.269- 8 1.50 17 0.612 0.703 0.517- 8 1.50 18 0.287 0.677 0.542- 4 0.98 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) 0.466352930 0.237028980 0.489939670 0.522874150 0.487821760 0.405363370 0.318124250 0.355177280 0.680415100 0.339609070 0.602805550 0.576487700 0.327598120 0.228348490 0.576393250 0.584930180 0.340815790 0.441097040 0.277668790 0.512043270 0.701260950 0.530802070 0.652733110 0.401376800 0.330829480 0.102845620 0.655218360 0.210304820 0.231071390 0.484990870 0.644657730 0.280621840 0.318492590 0.685412670 0.353553690 0.551444480 0.130196010 0.529337400 0.697199730 0.340904960 0.558535160 0.826590460 0.406728460 0.735809110 0.396001780 0.594124920 0.684338000 0.269453370 0.612179520 0.702545290 0.517498800 0.286787940 0.677086180 0.541833680 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) 0.46635293 0.23702898 0.48993967 0.52287415 0.48782176 0.40536337 0.31812425 0.35517728 0.68041510 0.33960907 0.60280555 0.57648770 0.32759812 0.22834849 0.57639325 0.58493018 0.34081579 0.44109704 0.27766879 0.51204327 0.70126095 0.53080207 0.65273311 0.40137680 0.33082948 0.10284562 0.65521836 0.21030482 0.23107139 0.48499087 0.64465773 0.28062184 0.31849259 0.68541267 0.35355369 0.55144448 0.13019601 0.52933740 0.69719973 0.34090496 0.55853516 0.82659046 0.40672846 0.73580911 0.39600178 0.59412492 0.68433800 0.26945337 0.61217952 0.70254529 0.51749880 0.28678794 0.67708618 0.54183368 position of ions in cartesian coordinates (Angst): 4.66352930 2.37028980 4.89939670 5.22874150 4.87821760 4.05363370 3.18124250 3.55177280 6.80415100 3.39609070 6.02805550 5.76487700 3.27598120 2.28348490 5.76393250 5.84930180 3.40815790 4.41097040 2.77668790 5.12043270 7.01260950 5.30802070 6.52733110 4.01376800 3.30829480 1.02845620 6.55218360 2.10304820 2.31071390 4.84990870 6.44657730 2.80621840 3.18492590 6.85412670 3.53553690 5.51444480 1.30196010 5.29337400 6.97199730 3.40904960 5.58535160 8.26590460 4.06728460 7.35809110 3.96001780 5.94124920 6.84338000 2.69453370 6.12179520 7.02545290 5.17498800 2.86787940 6.77086180 5.41833680 -------------------------------------------------------------------------------------------------------- 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 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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 1334 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3698992E+03 (-0.1431246E+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 = 1037.34915850 -Hartree energ DENC = -2830.59593683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17196135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00236675 eigenvalues EBANDS = -269.75318936 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.89917840 eV energy without entropy = 369.89681165 energy(sigma->0) = 369.89838948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3660828E+03 (-0.3542598E+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 = 1037.34915850 -Hartree energ DENC = -2830.59593683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17196135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00248401 eigenvalues EBANDS = -635.83610087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.81638415 eV energy without entropy = 3.81390014 energy(sigma->0) = 3.81555615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9923380E+02 (-0.9891906E+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 = 1037.34915850 -Hartree energ DENC = -2830.59593683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17196135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02553436 eigenvalues EBANDS = -735.09294814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.41741277 eV energy without entropy = -95.44294713 energy(sigma->0) = -95.42592422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4451121E+01 (-0.4440380E+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 = 1037.34915850 -Hartree energ DENC = -2830.59593683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17196135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03636965 eigenvalues EBANDS = -739.55490448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.86853382 eV energy without entropy = -99.90490347 energy(sigma->0) = -99.88065704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8734768E-01 (-0.8730703E-01) number of electron 49.9999960 magnetization augmentation part 2.6696672 magnetization Broyden mixing: rms(total) = 0.22187E+01 rms(broyden)= 0.22177E+01 rms(prec ) = 0.27267E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -2830.59593683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.17196135 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03567233 eigenvalues EBANDS = -739.64155484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.95588150 eV energy without entropy = -99.99155383 energy(sigma->0) = -99.96777228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8514121E+01 (-0.3000944E+01) number of electron 49.9999968 magnetization augmentation part 2.1151940 magnetization Broyden mixing: rms(total) = 0.11584E+01 rms(broyden)= 0.11580E+01 rms(prec ) = 0.12949E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1807 1.1807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -2932.98037657 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.81543366 PAW double counting = 3102.33868185 -3040.74040513 entropy T*S EENTRO = 0.02559544 eigenvalues EBANDS = -633.88499924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.44176031 eV energy without entropy = -91.46735575 energy(sigma->0) = -91.45029212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8548371E+00 (-0.1741643E+00) number of electron 49.9999968 magnetization augmentation part 2.0287716 magnetization Broyden mixing: rms(total) = 0.47860E+00 rms(broyden)= 0.47854E+00 rms(prec ) = 0.58743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2742 1.1289 1.4194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -2960.02035162 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.92663237 PAW double counting = 4722.46293387 -4660.98608785 entropy T*S EENTRO = 0.02341838 eigenvalues EBANDS = -607.97777803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58692319 eV energy without entropy = -90.61034158 energy(sigma->0) = -90.59472932 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3982309E+00 (-0.5552532E-01) number of electron 49.9999967 magnetization augmentation part 2.0496130 magnetization Broyden mixing: rms(total) = 0.16293E+00 rms(broyden)= 0.16292E+00 rms(prec ) = 0.22818E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4679 2.1888 1.1075 1.1075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -2975.83766674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.18591251 PAW double counting = 5444.05590389 -5382.58753862 entropy T*S EENTRO = 0.02056331 eigenvalues EBANDS = -593.01017635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18869231 eV energy without entropy = -90.20925562 energy(sigma->0) = -90.19554674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9408689E-01 (-0.1314326E-01) number of electron 49.9999967 magnetization augmentation part 2.0533425 magnetization Broyden mixing: rms(total) = 0.44117E-01 rms(broyden)= 0.44093E-01 rms(prec ) = 0.92246E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5406 2.4072 1.1092 1.1092 1.5367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -2991.95366328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18306781 PAW double counting = 5729.44023452 -5668.02266041 entropy T*S EENTRO = 0.01601144 eigenvalues EBANDS = -577.74190519 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09460542 eV energy without entropy = -90.11061686 energy(sigma->0) = -90.09994257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9566916E-02 (-0.6184921E-02) number of electron 49.9999967 magnetization augmentation part 2.0413143 magnetization Broyden mixing: rms(total) = 0.36094E-01 rms(broyden)= 0.36077E-01 rms(prec ) = 0.60916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5573 2.2751 2.2751 0.9370 1.1497 1.1497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -3001.72705621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58097881 PAW double counting = 5763.21392526 -5701.81118962 entropy T*S EENTRO = 0.01329211 eigenvalues EBANDS = -568.33929855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08503850 eV energy without entropy = -90.09833061 energy(sigma->0) = -90.08946921 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3983296E-02 (-0.1619108E-02) number of electron 49.9999967 magnetization augmentation part 2.0479666 magnetization Broyden mixing: rms(total) = 0.14638E-01 rms(broyden)= 0.14632E-01 rms(prec ) = 0.34910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5416 2.5644 2.1528 0.9680 1.1982 1.1830 1.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -3002.09898719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46998890 PAW double counting = 5690.07418811 -5628.62496689 entropy T*S EENTRO = 0.01330856 eigenvalues EBANDS = -567.90686299 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08902180 eV energy without entropy = -90.10233036 energy(sigma->0) = -90.09345799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.1809335E-02 (-0.5783897E-03) number of electron 49.9999967 magnetization augmentation part 2.0493217 magnetization Broyden mixing: rms(total) = 0.14858E-01 rms(broyden)= 0.14854E-01 rms(prec ) = 0.26205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5496 2.6812 2.6812 0.9444 1.1922 1.1922 1.0781 1.0781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -3005.07631425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57046978 PAW double counting = 5700.34232123 -5638.88698375 entropy T*S EENTRO = 0.01306854 eigenvalues EBANDS = -565.03770238 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09083114 eV energy without entropy = -90.10389968 energy(sigma->0) = -90.09518732 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.2811661E-02 (-0.2331818E-03) number of electron 49.9999967 magnetization augmentation part 2.0469865 magnetization Broyden mixing: rms(total) = 0.78914E-02 rms(broyden)= 0.78892E-02 rms(prec ) = 0.15843E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7285 3.8621 2.5043 2.2395 0.9272 1.0894 1.0894 1.0581 1.0581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -3006.34518397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58206689 PAW double counting = 5694.74828315 -5633.29152172 entropy T*S EENTRO = 0.01274191 eigenvalues EBANDS = -563.78433874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09364280 eV energy without entropy = -90.10638471 energy(sigma->0) = -90.09789010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.4247441E-02 (-0.1614741E-03) number of electron 49.9999967 magnetization augmentation part 2.0458271 magnetization Broyden mixing: rms(total) = 0.69435E-02 rms(broyden)= 0.69411E-02 rms(prec ) = 0.10077E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7114 4.3829 2.4222 2.4222 1.1816 1.1816 1.0587 0.8784 0.9375 0.9375 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -3007.99717894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62287577 PAW double counting = 5709.09145252 -5647.63358210 entropy T*S EENTRO = 0.01262373 eigenvalues EBANDS = -562.17839090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09789024 eV energy without entropy = -90.11051397 energy(sigma->0) = -90.10209815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.2189353E-02 (-0.3276312E-04) number of electron 49.9999967 magnetization augmentation part 2.0452072 magnetization Broyden mixing: rms(total) = 0.49004E-02 rms(broyden)= 0.48998E-02 rms(prec ) = 0.73068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8558 5.7577 2.7188 2.1916 1.7101 1.0921 1.0921 1.1297 1.1297 0.9276 0.8089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -3008.34377080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62779252 PAW double counting = 5706.05868534 -5644.60319496 entropy T*S EENTRO = 0.01265497 eigenvalues EBANDS = -561.83655635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10007959 eV energy without entropy = -90.11273456 energy(sigma->0) = -90.10429791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1812512E-02 (-0.8043749E-04) number of electron 49.9999967 magnetization augmentation part 2.0467799 magnetization Broyden mixing: rms(total) = 0.33422E-02 rms(broyden)= 0.33382E-02 rms(prec ) = 0.46419E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8313 5.9849 2.8273 2.3422 1.8032 1.0823 1.0823 1.1383 1.1383 0.9352 0.9050 0.9050 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -3008.20512284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60807433 PAW double counting = 5698.18343147 -5636.72487763 entropy T*S EENTRO = 0.01272675 eigenvalues EBANDS = -561.96043387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10189210 eV energy without entropy = -90.11461885 energy(sigma->0) = -90.10613435 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.8270060E-03 (-0.1437073E-04) number of electron 49.9999967 magnetization augmentation part 2.0469080 magnetization Broyden mixing: rms(total) = 0.18478E-02 rms(broyden)= 0.18474E-02 rms(prec ) = 0.24563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9292 6.5321 3.3767 2.5070 2.1742 1.1146 1.1146 1.4023 1.1516 1.1516 0.8990 0.8990 0.8277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -3008.21943738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60686677 PAW double counting = 5700.69363182 -5639.23565945 entropy T*S EENTRO = 0.01268660 eigenvalues EBANDS = -561.94511717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10271911 eV energy without entropy = -90.11540571 energy(sigma->0) = -90.10694797 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.4787334E-03 (-0.1041441E-04) number of electron 49.9999967 magnetization augmentation part 2.0467344 magnetization Broyden mixing: rms(total) = 0.10764E-02 rms(broyden)= 0.10754E-02 rms(prec ) = 0.13961E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9623 7.0901 3.7125 2.4651 2.4651 1.7144 1.0915 1.0915 1.1201 1.1201 0.9321 0.9321 0.8878 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -3008.21511110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60549222 PAW double counting = 5701.94936449 -5640.49180741 entropy T*S EENTRO = 0.01267723 eigenvalues EBANDS = -561.94812296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10319784 eV energy without entropy = -90.11587507 energy(sigma->0) = -90.10742358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.1487095E-03 (-0.1596596E-05) number of electron 49.9999967 magnetization augmentation part 2.0465356 magnetization Broyden mixing: rms(total) = 0.38301E-03 rms(broyden)= 0.38274E-03 rms(prec ) = 0.55915E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0134 7.5505 4.1947 2.6223 2.0993 2.0993 1.1108 1.1108 1.4362 1.1395 1.1395 0.9892 0.9892 0.8530 0.8530 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -3008.22637590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60653215 PAW double counting = 5703.15729086 -5641.70010435 entropy T*S EENTRO = 0.01268514 eigenvalues EBANDS = -561.93768414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10334655 eV energy without entropy = -90.11603169 energy(sigma->0) = -90.10757493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.7417564E-04 (-0.1296814E-05) number of electron 49.9999967 magnetization augmentation part 2.0464535 magnetization Broyden mixing: rms(total) = 0.33169E-03 rms(broyden)= 0.33142E-03 rms(prec ) = 0.42431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0223 7.6367 4.5428 2.5868 2.2770 2.2770 1.9243 1.1028 1.1028 1.1232 1.1232 1.0009 1.0009 0.8636 0.8864 0.8864 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -3008.22718486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60683834 PAW double counting = 5703.28362921 -5641.82636315 entropy T*S EENTRO = 0.01269119 eigenvalues EBANDS = -561.93734115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10342073 eV energy without entropy = -90.11611192 energy(sigma->0) = -90.10765112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.3328894E-04 (-0.5266928E-06) number of electron 49.9999967 magnetization augmentation part 2.0464990 magnetization Broyden mixing: rms(total) = 0.25953E-03 rms(broyden)= 0.25947E-03 rms(prec ) = 0.32719E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0061 7.7279 4.8067 2.7091 2.7091 2.1359 1.6060 1.1161 1.1161 1.1798 1.1798 1.1079 1.1079 0.9598 0.9598 0.8379 0.8379 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -3008.21121658 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60604169 PAW double counting = 5702.61931127 -5641.16174831 entropy T*S EENTRO = 0.01269179 eigenvalues EBANDS = -561.95284358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10345402 eV energy without entropy = -90.11614581 energy(sigma->0) = -90.10768461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6174954E-05 (-0.1598111E-06) number of electron 49.9999967 magnetization augmentation part 2.0464990 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.34915850 -Hartree energ DENC = -3008.20768747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60588727 PAW double counting = 5702.56711242 -5641.10949561 entropy T*S EENTRO = 0.01268828 eigenvalues EBANDS = -561.95627478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10346019 eV energy without entropy = -90.11614847 energy(sigma->0) = -90.10768962 -------------------------------------------------------------------------------------------------------- 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 -79.5862 2 -79.4485 3 -79.8013 4 -79.8717 5 -93.1154 6 -93.0046 7 -93.1467 8 -92.5635 9 -39.6998 10 -39.6633 11 -39.4878 12 -39.4949 13 -39.8121 14 -39.7446 15 -39.5490 16 -39.1256 17 -39.3819 18 -44.1302 E-fermi : -5.5902 XC(G=0): -2.6225 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4201 2.00000 2 -23.9904 2.00000 3 -23.6639 2.00000 4 -23.2476 2.00000 5 -14.0993 2.00000 6 -13.3235 2.00000 7 -12.6650 2.00000 8 -11.5270 2.00000 9 -10.4543 2.00000 10 -10.0824 2.00000 11 -9.4173 2.00000 12 -9.2827 2.00000 13 -8.9498 2.00000 14 -8.8825 2.00000 15 -8.3043 2.00000 16 -8.1213 2.00000 17 -7.9494 2.00000 18 -7.3465 2.00000 19 -7.2715 2.00000 20 -6.9428 2.00000 21 -6.7494 2.00000 22 -6.2760 2.00001 23 -6.1586 2.00044 24 -6.0847 2.00262 25 -5.7571 1.99675 26 -0.0663 0.00000 27 0.2750 0.00000 28 0.4326 0.00000 29 0.6499 0.00000 30 0.8443 0.00000 31 1.2371 0.00000 32 1.3296 0.00000 33 1.5077 0.00000 34 1.6134 0.00000 35 1.7301 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.4206 2.00000 2 -23.9910 2.00000 3 -23.6643 2.00000 4 -23.2481 2.00000 5 -14.0996 2.00000 6 -13.3239 2.00000 7 -12.6653 2.00000 8 -11.5278 2.00000 9 -10.4530 2.00000 10 -10.0837 2.00000 11 -9.4191 2.00000 12 -9.2830 2.00000 13 -8.9499 2.00000 14 -8.8820 2.00000 15 -8.3047 2.00000 16 -8.1221 2.00000 17 -7.9503 2.00000 18 -7.3470 2.00000 19 -7.2721 2.00000 20 -6.9452 2.00000 21 -6.7503 2.00000 22 -6.2779 2.00001 23 -6.1585 2.00044 24 -6.0839 2.00267 25 -5.7600 2.00302 26 0.0984 0.00000 27 0.2947 0.00000 28 0.4470 0.00000 29 0.6409 0.00000 30 0.7542 0.00000 31 0.9706 0.00000 32 1.2987 0.00000 33 1.4104 0.00000 34 1.6036 0.00000 35 1.6846 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-3342.86788 -1137.52046 49.08029 188.55915 1160.76145 n-local 15.01672 17.15297 15.86677 -1.34800 0.00936 1.47836 augment 7.74917 6.02333 8.13145 0.70450 0.58294 0.13667 Kinetic 757.16567 714.27780 766.19588 9.49626 9.81694 7.20074 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.9807714 -3.7335668 -1.9250288 0.3581446 -0.0689320 -1.4748899 in kB -3.1735470 -5.9818361 -3.0842375 0.5738112 -0.1104414 -2.3630351 external PRESSURE = -4.0798735 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 ----------------------------------------------------------------------------------------------- -.528E+02 0.191E+03 0.647E+02 0.578E+02 -.209E+03 -.725E+02 -.487E+01 0.182E+02 0.766E+01 0.229E-03 -.668E-03 -.226E-03 -.508E+02 -.372E+02 0.134E+03 0.376E+02 0.344E+02 -.140E+03 0.131E+02 0.276E+01 0.634E+01 0.580E-03 0.405E-03 0.121E-03 0.601E+02 0.754E+02 -.176E+03 -.536E+02 -.823E+02 0.193E+03 -.656E+01 0.689E+01 -.161E+02 -.108E-03 -.134E-03 0.122E-03 0.338E+02 -.137E+03 -.658E+01 -.229E+01 0.125E+03 -.258E+01 -.318E+02 0.125E+02 0.938E+01 0.207E-03 0.565E-03 0.451E-04 0.112E+03 0.147E+03 -.504E+01 -.114E+03 -.150E+03 0.441E+01 0.220E+01 0.232E+01 0.563E+00 0.196E-04 -.185E-03 -.789E-04 -.169E+03 0.619E+02 0.438E+02 0.173E+03 -.625E+02 -.441E+02 -.376E+01 0.534E+00 0.339E+00 0.224E-03 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0.220302 3.27598 2.28348 5.76393 0.050317 -0.022325 -0.074016 5.84930 3.40816 4.41097 -0.008493 -0.031200 -0.027558 2.77669 5.12043 7.01261 -0.040639 0.161739 -0.081101 5.30802 6.52733 4.01377 0.404895 0.196681 -0.085316 3.30829 1.02846 6.55218 -0.002421 -0.028832 0.067689 2.10305 2.31071 4.84991 -0.024208 0.009057 -0.062080 6.44658 2.80622 3.18493 -0.006050 0.044533 0.061485 6.85413 3.53554 5.51444 -0.068333 0.022559 -0.089672 1.30196 5.29337 6.97200 -0.140716 -0.029666 0.153957 3.40905 5.58535 8.26590 -0.041783 -0.070650 0.189475 4.06728 7.35809 3.96002 -0.081565 -0.196722 -0.168846 5.94125 6.84338 2.69453 0.218655 0.016118 0.090460 6.12180 7.02545 5.17499 -0.041019 -0.051288 -0.211878 2.86788 6.77086 5.41834 0.074227 -0.236646 0.114059 ----------------------------------------------------------------------------------- total drift: -0.006472 -0.004368 0.014526 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1034601909 eV energy without entropy= -90.1161484685 energy(sigma->0) = -90.10768962 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.973 0.005 4.214 2 1.231 2.980 0.005 4.216 3 1.235 2.979 0.005 4.219 4 1.246 2.951 0.010 4.207 5 0.672 0.961 0.309 1.943 6 0.669 0.951 0.307 1.927 7 0.676 0.967 0.302 1.945 8 0.680 0.958 0.207 1.845 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.153 0.001 0.000 0.154 16 0.151 0.001 0.000 0.152 17 0.149 0.001 0.000 0.150 18 0.151 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.15 26.05 total amount of memory used by VASP MPI-rank0 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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): 157.670 User time (sec): 156.906 System time (sec): 0.764 Elapsed time (sec): 157.820 Maximum memory used (kb): 889112. Average memory used (kb): N/A Minor page faults: 138646 Major page faults: 0 Voluntary context switches: 3813