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 08:21:43 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.214 0.495- 5 1.64 6 1.64 2 0.571 0.450 0.407- 6 1.64 8 1.64 3 0.323 0.350 0.674- 7 1.64 5 1.65 4 0.375 0.580 0.542- 8 1.64 7 1.65 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.607 0.295 0.446- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.301 0.513 0.672- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.512 0.597 0.452- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.334 0.098 0.673- 5 1.48 10 0.219 0.210 0.486- 5 1.49 11 0.659 0.228 0.324- 6 1.48 12 0.706 0.294 0.557- 6 1.49 13 0.156 0.545 0.660- 7 1.49 14 0.359 0.567 0.798- 7 1.49 15 0.315 0.917 0.435- 18 0.75 16 0.476 0.672 0.330- 8 1.48 17 0.615 0.667 0.534- 8 1.49 18 0.278 0.859 0.465- 15 0.75 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) 0.472443370 0.214034140 0.494631330 0.570502100 0.450284810 0.407114530 0.322767240 0.350379750 0.674490910 0.375091660 0.580355130 0.541655030 0.333314570 0.214773750 0.581623830 0.606726150 0.295021140 0.446049980 0.300600820 0.513105570 0.672139560 0.511904140 0.597079440 0.452487310 0.334071190 0.097727920 0.672684430 0.219156220 0.210121570 0.486138520 0.658877170 0.228488360 0.324047320 0.706346150 0.293665810 0.556941280 0.155901630 0.544567530 0.659574250 0.359253380 0.566929810 0.797736720 0.314505750 0.917172660 0.434889430 0.475647340 0.672428600 0.329803600 0.615166720 0.667366960 0.533825660 0.277810560 0.859014980 0.465223960 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) 0.47244337 0.21403414 0.49463133 0.57050210 0.45028481 0.40711453 0.32276724 0.35037975 0.67449091 0.37509166 0.58035513 0.54165503 0.33331457 0.21477375 0.58162383 0.60672615 0.29502114 0.44604998 0.30060082 0.51310557 0.67213956 0.51190414 0.59707944 0.45248731 0.33407119 0.09772792 0.67268443 0.21915622 0.21012157 0.48613852 0.65887717 0.22848836 0.32404732 0.70634615 0.29366581 0.55694128 0.15590163 0.54456753 0.65957425 0.35925338 0.56692981 0.79773672 0.31450575 0.91717266 0.43488943 0.47564734 0.67242860 0.32980360 0.61516672 0.66736696 0.53382566 0.27781056 0.85901498 0.46522396 position of ions in cartesian coordinates (Angst): 4.72443370 2.14034140 4.94631330 5.70502100 4.50284810 4.07114530 3.22767240 3.50379750 6.74490910 3.75091660 5.80355130 5.41655030 3.33314570 2.14773750 5.81623830 6.06726150 2.95021140 4.46049980 3.00600820 5.13105570 6.72139560 5.11904140 5.97079440 4.52487310 3.34071190 0.97727920 6.72684430 2.19156220 2.10121570 4.86138520 6.58877170 2.28488360 3.24047320 7.06346150 2.93665810 5.56941280 1.55901630 5.44567530 6.59574250 3.59253380 5.66929810 7.97736720 3.14505750 9.17172660 4.34889430 4.75647340 6.72428600 3.29803600 6.15166720 6.67366960 5.33825660 2.77810560 8.59014980 4.65223960 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1348 Maximum index for augmentation-charges 4067 (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) : 0.3741842E+03 (-0.1428192E+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 = 1068.76944569 -Hartree energ DENC = -2859.96501571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05679110 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02032113 eigenvalues EBANDS = -267.42216609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.18419411 eV energy without entropy = 374.16387297 energy(sigma->0) = 374.17742039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3708854E+03 (-0.3582473E+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 = 1068.76944569 -Hartree energ DENC = -2859.96501571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05679110 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145400 eigenvalues EBANDS = -638.28871013 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.29878293 eV energy without entropy = 3.29732893 energy(sigma->0) = 3.29829826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000693E+03 (-0.9974122E+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 = 1068.76944569 -Hartree energ DENC = -2859.96501571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05679110 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01424216 eigenvalues EBANDS = -738.37075852 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.77047729 eV energy without entropy = -96.78471945 energy(sigma->0) = -96.77522468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4517369E+01 (-0.4506829E+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 = 1068.76944569 -Hartree energ DENC = -2859.96501571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05679110 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01755108 eigenvalues EBANDS = -742.89143671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.28784657 eV energy without entropy = -101.30539765 energy(sigma->0) = -101.29369693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8841016E-01 (-0.8837279E-01) number of electron 49.9999968 magnetization augmentation part 2.7035937 magnetization Broyden mixing: rms(total) = 0.22729E+01 rms(broyden)= 0.22720E+01 rms(prec ) = 0.27766E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -2859.96501571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05679110 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01721213 eigenvalues EBANDS = -742.97950792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.37625673 eV energy without entropy = -101.39346886 energy(sigma->0) = -101.38199410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8692854E+01 (-0.3101851E+01) number of electron 49.9999969 magnetization augmentation part 2.1345902 magnetization Broyden mixing: rms(total) = 0.11915E+01 rms(broyden)= 0.11912E+01 rms(prec ) = 0.13239E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1894 1.1894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -2962.15377245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90688388 PAW double counting = 3159.54488909 -3097.94286442 entropy T*S EENTRO = 0.01773776 eigenvalues EBANDS = -637.46087325 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.68340251 eV energy without entropy = -92.70114027 energy(sigma->0) = -92.68931510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8714468E+00 (-0.1721419E+00) number of electron 49.9999970 magnetization augmentation part 2.0486165 magnetization Broyden mixing: rms(total) = 0.47953E+00 rms(broyden)= 0.47947E+00 rms(prec ) = 0.58313E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2767 1.1140 1.4395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -2988.60112450 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09547770 PAW double counting = 4880.53390538 -4819.05891589 entropy T*S EENTRO = 0.01551270 eigenvalues EBANDS = -612.20140794 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81195568 eV energy without entropy = -91.82746838 energy(sigma->0) = -91.81712658 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3759810E+00 (-0.5424509E-01) number of electron 49.9999971 magnetization augmentation part 2.0671953 magnetization Broyden mixing: rms(total) = 0.16267E+00 rms(broyden)= 0.16266E+00 rms(prec ) = 0.22148E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1948 1.1119 1.1119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3004.21882590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40200559 PAW double counting = 5652.51782494 -5591.05614839 entropy T*S EENTRO = 0.01411673 eigenvalues EBANDS = -597.49954451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43597466 eV energy without entropy = -91.45009139 energy(sigma->0) = -91.44068024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8113471E-01 (-0.1325381E-01) number of electron 49.9999971 magnetization augmentation part 2.0695566 magnetization Broyden mixing: rms(total) = 0.42225E-01 rms(broyden)= 0.42204E-01 rms(prec ) = 0.84916E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5755 2.4304 1.0973 1.0973 1.6771 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3019.93569814 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40673478 PAW double counting = 5954.13802421 -5892.72935716 entropy T*S EENTRO = 0.01408982 eigenvalues EBANDS = -582.65323034 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35483995 eV energy without entropy = -91.36892978 energy(sigma->0) = -91.35953656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8112021E-02 (-0.4434052E-02) number of electron 49.9999971 magnetization augmentation part 2.0588703 magnetization Broyden mixing: rms(total) = 0.30102E-01 rms(broyden)= 0.30090E-01 rms(prec ) = 0.52902E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6448 2.4789 2.4789 0.9473 1.1595 1.1595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3029.73557807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79202677 PAW double counting = 5966.30305525 -5904.90961290 entropy T*S EENTRO = 0.01444966 eigenvalues EBANDS = -573.21566552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34672793 eV energy without entropy = -91.36117759 energy(sigma->0) = -91.35154449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4487533E-02 (-0.1245090E-02) number of electron 49.9999971 magnetization augmentation part 2.0660341 magnetization Broyden mixing: rms(total) = 0.13672E-01 rms(broyden)= 0.13664E-01 rms(prec ) = 0.29325E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6587 2.8025 1.9440 1.9440 0.9464 1.1576 1.1576 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3030.96156958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70274380 PAW double counting = 5888.45368473 -5827.01378917 entropy T*S EENTRO = 0.01438528 eigenvalues EBANDS = -571.95126741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35121547 eV energy without entropy = -91.36560075 energy(sigma->0) = -91.35601056 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3140215E-02 (-0.2800682E-03) number of electron 49.9999971 magnetization augmentation part 2.0664697 magnetization Broyden mixing: rms(total) = 0.10856E-01 rms(broyden)= 0.10855E-01 rms(prec ) = 0.19019E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7778 3.5941 2.5246 2.0575 1.1514 1.1514 0.9692 0.9965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3033.95402742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80109662 PAW double counting = 5904.72740208 -5843.28449275 entropy T*S EENTRO = 0.01435771 eigenvalues EBANDS = -569.06328881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35435568 eV energy without entropy = -91.36871339 energy(sigma->0) = -91.35914159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.3535025E-02 (-0.1551711E-03) number of electron 49.9999971 magnetization augmentation part 2.0639665 magnetization Broyden mixing: rms(total) = 0.41954E-02 rms(broyden)= 0.41920E-02 rms(prec ) = 0.86537E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8553 4.3238 2.5328 2.1889 1.4766 0.9514 1.0476 1.1605 1.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3035.60550197 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81938695 PAW double counting = 5905.56688515 -5844.12542319 entropy T*S EENTRO = 0.01440999 eigenvalues EBANDS = -567.43224451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35789071 eV energy without entropy = -91.37230069 energy(sigma->0) = -91.36269404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3412731E-02 (-0.6362010E-04) number of electron 49.9999971 magnetization augmentation part 2.0639035 magnetization Broyden mixing: rms(total) = 0.31248E-02 rms(broyden)= 0.31228E-02 rms(prec ) = 0.52678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9181 5.5207 2.6620 2.3028 1.6080 0.9218 1.0540 1.0540 1.0698 1.0698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3036.14606604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82063606 PAW double counting = 5909.88381049 -5848.44283487 entropy T*S EENTRO = 0.01444066 eigenvalues EBANDS = -566.89588663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36130344 eV energy without entropy = -91.37574410 energy(sigma->0) = -91.36611699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1209208E-02 (-0.1117948E-04) number of electron 49.9999971 magnetization augmentation part 2.0634822 magnetization Broyden mixing: rms(total) = 0.30192E-02 rms(broyden)= 0.30189E-02 rms(prec ) = 0.44195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9716 6.0492 2.7664 2.1490 2.0092 0.9597 0.9597 1.2601 1.2601 1.1513 1.1513 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3036.31607378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82437487 PAW double counting = 5911.38516708 -5849.94578113 entropy T*S EENTRO = 0.01443117 eigenvalues EBANDS = -566.72922773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36251265 eV energy without entropy = -91.37694381 energy(sigma->0) = -91.36732303 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1438036E-02 (-0.3739394E-04) number of electron 49.9999971 magnetization augmentation part 2.0644868 magnetization Broyden mixing: rms(total) = 0.22177E-02 rms(broyden)= 0.22153E-02 rms(prec ) = 0.30502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0058 6.8627 3.2050 2.5399 1.9924 1.1595 1.1595 1.1951 0.9512 0.9512 1.0233 1.0233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3036.18383771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81148982 PAW double counting = 5905.07041780 -5843.62835265 entropy T*S EENTRO = 0.01440044 eigenvalues EBANDS = -566.85266527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36395068 eV energy without entropy = -91.37835112 energy(sigma->0) = -91.36875083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.2700694E-03 (-0.5754727E-05) number of electron 49.9999971 magnetization augmentation part 2.0643978 magnetization Broyden mixing: rms(total) = 0.13249E-02 rms(broyden)= 0.13246E-02 rms(prec ) = 0.17426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9600 7.0128 3.3262 2.5479 2.0985 1.5037 1.0391 1.0391 1.1465 1.1465 0.9446 0.9446 0.7702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3036.21456339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81284927 PAW double counting = 5906.77647294 -5845.33520019 entropy T*S EENTRO = 0.01441467 eigenvalues EBANDS = -566.82279094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36422075 eV energy without entropy = -91.37863542 energy(sigma->0) = -91.36902564 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2045604E-03 (-0.4774991E-05) number of electron 49.9999971 magnetization augmentation part 2.0643816 magnetization Broyden mixing: rms(total) = 0.10540E-02 rms(broyden)= 0.10533E-02 rms(prec ) = 0.13306E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0008 7.2318 3.9325 2.4696 2.4696 1.7550 1.1541 1.1541 1.0784 1.0784 0.9161 0.9161 0.9274 0.9274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3036.18125879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81120946 PAW double counting = 5906.05589531 -5844.61432873 entropy T*S EENTRO = 0.01442095 eigenvalues EBANDS = -566.85496039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36442531 eV energy without entropy = -91.37884626 energy(sigma->0) = -91.36923229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.1284406E-03 (-0.1186110E-05) number of electron 49.9999971 magnetization augmentation part 2.0642345 magnetization Broyden mixing: rms(total) = 0.53203E-03 rms(broyden)= 0.53191E-03 rms(prec ) = 0.69773E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0256 7.6016 4.3595 2.7154 2.3810 1.9250 1.0075 1.0075 1.1745 1.1745 1.1258 1.1258 0.9151 0.9151 0.9296 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3036.18159218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81164290 PAW double counting = 5906.74729106 -5845.30599092 entropy T*S EENTRO = 0.01442229 eigenvalues EBANDS = -566.85492379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36455375 eV energy without entropy = -91.37897604 energy(sigma->0) = -91.36936118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3923261E-04 (-0.1024948E-05) number of electron 49.9999971 magnetization augmentation part 2.0640778 magnetization Broyden mixing: rms(total) = 0.22667E-03 rms(broyden)= 0.22614E-03 rms(prec ) = 0.31381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0078 7.7195 4.5253 2.6915 2.4874 1.9237 1.5573 0.9941 0.9941 1.1796 1.1796 1.1040 1.1040 0.9044 0.9044 0.8485 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3036.19403534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81267466 PAW double counting = 5907.12353146 -5845.68239100 entropy T*S EENTRO = 0.01441859 eigenvalues EBANDS = -566.84338823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36459298 eV energy without entropy = -91.37901157 energy(sigma->0) = -91.36939918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.1961702E-04 (-0.4644247E-06) number of electron 49.9999971 magnetization augmentation part 2.0641153 magnetization Broyden mixing: rms(total) = 0.27326E-03 rms(broyden)= 0.27315E-03 rms(prec ) = 0.34375E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0167 7.8857 4.8381 2.7648 2.7648 2.1215 1.7765 0.9931 0.9931 1.1879 1.1879 1.1075 1.1075 0.8779 0.8779 0.9008 0.8818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3036.18442963 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81214161 PAW double counting = 5906.86432521 -5845.42302620 entropy T*S EENTRO = 0.01441700 eigenvalues EBANDS = -566.85263747 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36461260 eV energy without entropy = -91.37902961 energy(sigma->0) = -91.36941827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4972046E-05 (-0.1016747E-06) number of electron 49.9999971 magnetization augmentation part 2.0641153 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1068.76944569 -Hartree energ DENC = -3036.18366265 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81211027 PAW double counting = 5906.83274973 -5845.39143747 entropy T*S EENTRO = 0.01441761 eigenvalues EBANDS = -566.85339193 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36461757 eV energy without entropy = -91.37903518 energy(sigma->0) = -91.36942344 -------------------------------------------------------------------------------------------------------- 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 -79.6986 2 -79.7127 3 -79.7380 4 -79.7370 5 -93.1413 6 -93.1372 7 -93.1692 8 -93.1486 9 -39.6807 10 -39.6584 11 -39.6816 12 -39.6380 13 -39.7072 14 -39.7063 15 -40.4125 16 -39.6797 17 -39.6593 18 -40.4141 E-fermi : -5.7123 XC(G=0): -2.6026 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3244 2.00000 2 -23.7999 2.00000 3 -23.7961 2.00000 4 -23.2477 2.00000 5 -14.3152 2.00000 6 -13.0921 2.00000 7 -13.0570 2.00000 8 -11.0859 2.00000 9 -10.2700 2.00000 10 -9.6437 2.00000 11 -9.3553 2.00000 12 -9.1942 2.00000 13 -9.1210 2.00000 14 -9.0731 2.00000 15 -8.7959 2.00000 16 -8.5324 2.00000 17 -8.1481 2.00000 18 -7.6631 2.00000 19 -7.6002 2.00000 20 -7.1892 2.00000 21 -6.9974 2.00000 22 -6.8566 2.00000 23 -6.2100 2.00244 24 -6.1693 2.00573 25 -5.8747 1.98596 26 0.1663 0.00000 27 0.3943 0.00000 28 0.5297 0.00000 29 0.5727 0.00000 30 0.7512 0.00000 31 1.2981 0.00000 32 1.4077 0.00000 33 1.4940 0.00000 34 1.5858 0.00000 35 1.7775 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3249 2.00000 2 -23.8003 2.00000 3 -23.7965 2.00000 4 -23.2482 2.00000 5 -14.3155 2.00000 6 -13.0926 2.00000 7 -13.0572 2.00000 8 -11.0864 2.00000 9 -10.2684 2.00000 10 -9.6460 2.00000 11 -9.3550 2.00000 12 -9.1955 2.00000 13 -9.1216 2.00000 14 -9.0735 2.00000 15 -8.7962 2.00000 16 -8.5328 2.00000 17 -8.1489 2.00000 18 -7.6635 2.00000 19 -7.6014 2.00000 20 -7.1905 2.00000 21 -6.9980 2.00000 22 -6.8576 2.00000 23 -6.2071 2.00260 24 -6.1699 2.00567 25 -5.8817 2.00210 26 0.2965 0.00000 27 0.3433 0.00000 28 0.5532 0.00000 29 0.6888 0.00000 30 0.7381 0.00000 31 0.9593 0.00000 32 1.4051 0.00000 33 1.5663 0.00000 34 1.6776 0.00000 35 1.6997 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-806.92166 75.45924 56.86988 1176.78668 n-local 14.91489 13.87456 15.31922 -0.49639 0.17192 0.99881 augment 7.62987 6.97588 7.99458 0.01135 0.05521 0.78343 Kinetic 750.15464 729.33223 761.54404 -1.89273 2.91270 23.96052 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.8744300 -2.8092092 -3.0953663 0.0350370 0.0336072 -0.2206782 in kB -4.6053466 -4.5008513 -4.9593258 0.0561356 0.0538447 -0.3535656 external PRESSURE = -4.6885079 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 ----------------------------------------------------------------------------------------------- -.349E+02 0.183E+03 0.575E+02 0.359E+02 -.199E+03 -.652E+02 -.974E+00 0.159E+02 0.763E+01 0.103E-03 0.300E-03 0.266E-03 -.130E+03 -.449E+02 0.157E+03 0.134E+03 0.467E+02 -.173E+03 -.419E+01 -.170E+01 0.168E+02 0.157E-03 0.283E-03 -.400E-03 0.840E+02 0.566E+02 -.186E+03 -.815E+02 -.623E+02 0.205E+03 -.245E+01 0.563E+01 -.187E+02 -.741E-04 -.902E-04 0.672E-03 0.900E+02 -.158E+03 0.177E+02 -.103E+03 0.168E+03 -.258E+02 0.126E+02 -.984E+01 0.822E+01 -.294E-04 0.293E-03 -.114E-04 0.115E+03 0.138E+03 -.190E+02 -.117E+03 -.141E+03 0.188E+02 0.249E+01 0.248E+01 0.206E+00 -.989E-03 0.434E-03 0.105E-02 -.166E+03 0.812E+02 0.416E+02 0.170E+03 -.825E+02 -.415E+02 -.324E+01 0.125E+01 -.376E-01 0.803E-03 0.101E-02 -.440E-03 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--------------------------------------------------- free energy TOTEN = -91.3646175730 eV energy without entropy= -91.3790351807 energy(sigma->0) = -91.36942344 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.978 0.005 4.218 2 1.235 2.976 0.005 4.216 3 1.237 2.972 0.005 4.214 4 1.235 2.975 0.005 4.215 5 0.673 0.956 0.306 1.935 6 0.671 0.956 0.308 1.936 7 0.673 0.956 0.306 1.935 8 0.672 0.955 0.306 1.934 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.73 1.25 26.14 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 155.290 User time (sec): 154.550 System time (sec): 0.740 Elapsed time (sec): 155.425 Maximum memory used (kb): 890092. Average memory used (kb): N/A Minor page faults: 173683 Major page faults: 0 Voluntary context switches: 2128