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 09:17:32 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 0.481 0.207 0.503- 5 1.64 6 1.65 2 0.577 0.451 0.431- 6 1.63 8 1.64 3 0.314 0.356 0.661- 7 1.64 5 1.66 4 0.350 0.577 0.505- 8 1.65 7 1.65 5 0.339 0.210 0.586- 10 1.49 9 1.49 1 1.64 3 1.66 6 0.612 0.293 0.455- 12 1.48 11 1.48 2 1.63 1 1.65 7 0.290 0.517 0.647- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.497 0.593 0.431- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.342 0.108 0.695- 5 1.49 10 0.230 0.185 0.487- 5 1.49 11 0.662 0.239 0.326- 6 1.48 12 0.714 0.281 0.562- 6 1.48 13 0.143 0.541 0.649- 7 1.49 14 0.360 0.585 0.759- 7 1.49 15 0.338 0.922 0.493- 18 0.75 16 0.471 0.636 0.291- 8 1.48 17 0.581 0.693 0.502- 8 1.49 18 0.308 0.879 0.547- 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) 0.480666450 0.206604910 0.503181170 0.577410470 0.450825400 0.431352060 0.314105380 0.355552320 0.661010220 0.350314080 0.576608520 0.505096440 0.338849430 0.210083060 0.585848400 0.612240660 0.293389330 0.454938550 0.289542080 0.516723980 0.646837760 0.496777840 0.593465270 0.430785690 0.341869520 0.108287190 0.694625770 0.230228410 0.185350190 0.486961480 0.662252260 0.238672060 0.326430460 0.714162690 0.281048440 0.561903190 0.142797630 0.541018170 0.649379990 0.360055110 0.584957510 0.759267550 0.338183890 0.921926980 0.493366890 0.471225530 0.635965430 0.291056310 0.581202710 0.693399500 0.502039630 0.308201640 0.878639590 0.546976140 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) 0.48066645 0.20660491 0.50318117 0.57741047 0.45082540 0.43135206 0.31410538 0.35555232 0.66101022 0.35031408 0.57660852 0.50509644 0.33884943 0.21008306 0.58584840 0.61224066 0.29338933 0.45493855 0.28954208 0.51672398 0.64683776 0.49677784 0.59346527 0.43078569 0.34186952 0.10828719 0.69462577 0.23022841 0.18535019 0.48696148 0.66225226 0.23867206 0.32643046 0.71416269 0.28104844 0.56190319 0.14279763 0.54101817 0.64937999 0.36005511 0.58495751 0.75926755 0.33818389 0.92192698 0.49336689 0.47122553 0.63596543 0.29105631 0.58120271 0.69339950 0.50203963 0.30820164 0.87863959 0.54697614 position of ions in cartesian coordinates (Angst): 4.80666450 2.06604910 5.03181170 5.77410470 4.50825400 4.31352060 3.14105380 3.55552320 6.61010220 3.50314080 5.76608520 5.05096440 3.38849430 2.10083060 5.85848400 6.12240660 2.93389330 4.54938550 2.89542080 5.16723980 6.46837760 4.96777840 5.93465270 4.30785690 3.41869520 1.08287190 6.94625770 2.30228410 1.85350190 4.86961480 6.62252260 2.38672060 3.26430460 7.14162690 2.81048440 5.61903190 1.42797630 5.41018170 6.49379990 3.60055110 5.84957510 7.59267550 3.38183890 9.21926980 4.93366890 4.71225530 6.35965430 2.91056310 5.81202710 6.93399500 5.02039630 3.08201640 8.78639590 5.46976140 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1339 Maximum index for augmentation-charges 4063 (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) : 0.3714104E+03 (-0.1432076E+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 = 1080.74652133 -Hartree energ DENC = -2872.26707449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09464879 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01616500 eigenvalues EBANDS = -269.90471514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.41036349 eV energy without entropy = 371.39419849 energy(sigma->0) = 371.40497516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3678240E+03 (-0.3565874E+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 = 1080.74652133 -Hartree energ DENC = -2872.26707449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09464879 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00257895 eigenvalues EBANDS = -637.71514610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.58634648 eV energy without entropy = 3.58376752 energy(sigma->0) = 3.58548683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9990613E+02 (-0.9959123E+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 = 1080.74652133 -Hartree energ DENC = -2872.26707449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09464879 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01403592 eigenvalues EBANDS = -737.63273669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.31978715 eV energy without entropy = -96.33382307 energy(sigma->0) = -96.32446579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4844253E+01 (-0.4831220E+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 = 1080.74652133 -Hartree energ DENC = -2872.26707449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09464879 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01690259 eigenvalues EBANDS = -742.47985596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.16403975 eV energy without entropy = -101.18094233 energy(sigma->0) = -101.16967394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9701623E-01 (-0.9697034E-01) number of electron 49.9999987 magnetization augmentation part 2.7009746 magnetization Broyden mixing: rms(total) = 0.22672E+01 rms(broyden)= 0.22663E+01 rms(prec ) = 0.27697E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -2872.26707449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09464879 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01664269 eigenvalues EBANDS = -742.57661230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26105598 eV energy without entropy = -101.27769867 energy(sigma->0) = -101.26660354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8640791E+01 (-0.3096030E+01) number of electron 49.9999990 magnetization augmentation part 2.1327344 magnetization Broyden mixing: rms(total) = 0.11859E+01 rms(broyden)= 0.11856E+01 rms(prec ) = 0.13181E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1905 1.1905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -2973.90072550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91755849 PAW double counting = 3153.50282938 -3091.89263860 entropy T*S EENTRO = 0.01829616 eigenvalues EBANDS = -637.64725712 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62026467 eV energy without entropy = -92.63856083 energy(sigma->0) = -92.62636339 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8619305E+00 (-0.1700290E+00) number of electron 49.9999990 magnetization augmentation part 2.0471090 magnetization Broyden mixing: rms(total) = 0.47969E+00 rms(broyden)= 0.47962E+00 rms(prec ) = 0.58332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2796 1.1135 1.4456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3000.17144647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08949897 PAW double counting = 4859.79847966 -4798.31499804 entropy T*S EENTRO = 0.01580454 eigenvalues EBANDS = -612.55734531 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.75833413 eV energy without entropy = -91.77413867 energy(sigma->0) = -91.76360231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3761785E+00 (-0.5506478E-01) number of electron 49.9999990 magnetization augmentation part 2.0664743 magnetization Broyden mixing: rms(total) = 0.16085E+00 rms(broyden)= 0.16083E+00 rms(prec ) = 0.21994E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4710 2.1887 1.1121 1.1121 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3015.76187990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39436573 PAW double counting = 5633.14592451 -5571.67474857 entropy T*S EENTRO = 0.01404646 eigenvalues EBANDS = -597.88153638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38215561 eV energy without entropy = -91.39620207 energy(sigma->0) = -91.38683777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8184978E-01 (-0.1268262E-01) number of electron 49.9999990 magnetization augmentation part 2.0677525 magnetization Broyden mixing: rms(total) = 0.42151E-01 rms(broyden)= 0.42131E-01 rms(prec ) = 0.85270E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5837 2.4599 1.0937 1.0937 1.6873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3031.43974251 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39116948 PAW double counting = 5927.08469607 -5865.66927836 entropy T*S EENTRO = 0.01386650 eigenvalues EBANDS = -583.06268954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30030583 eV energy without entropy = -91.31417233 energy(sigma->0) = -91.30492800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 749 total energy-change (2. order) : 0.9095775E-02 (-0.4330311E-02) number of electron 49.9999990 magnetization augmentation part 2.0578596 magnetization Broyden mixing: rms(total) = 0.29532E-01 rms(broyden)= 0.29521E-01 rms(prec ) = 0.52555E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6530 2.4934 2.4934 0.9571 1.1605 1.1605 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3041.41034483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78308831 PAW double counting = 5943.37745830 -5881.97484653 entropy T*S EENTRO = 0.01419276 eigenvalues EBANDS = -573.46243059 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29121006 eV energy without entropy = -91.30540282 energy(sigma->0) = -91.29594098 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4959019E-02 (-0.1279403E-02) number of electron 49.9999990 magnetization augmentation part 2.0652853 magnetization Broyden mixing: rms(total) = 0.15112E-01 rms(broyden)= 0.15104E-01 rms(prec ) = 0.30225E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6750 2.8320 1.9896 1.9896 0.9471 1.1459 1.1459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3042.64139379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68280939 PAW double counting = 5858.48565213 -5797.03549120 entropy T*S EENTRO = 0.01419606 eigenvalues EBANDS = -572.18361420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29616908 eV energy without entropy = -91.31036514 energy(sigma->0) = -91.30090110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3083257E-02 (-0.2828762E-03) number of electron 49.9999990 magnetization augmentation part 2.0650105 magnetization Broyden mixing: rms(total) = 0.10308E-01 rms(broyden)= 0.10307E-01 rms(prec ) = 0.18539E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8320 3.8379 2.5504 2.1136 1.1599 1.1599 0.9436 1.0587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3045.75970359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79144920 PAW double counting = 5881.80890506 -5820.35775397 entropy T*S EENTRO = 0.01414911 eigenvalues EBANDS = -569.17797068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29925234 eV energy without entropy = -91.31340144 energy(sigma->0) = -91.30396870 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.3854681E-02 (-0.2024808E-03) number of electron 49.9999990 magnetization augmentation part 2.0620294 magnetization Broyden mixing: rms(total) = 0.49438E-02 rms(broyden)= 0.49394E-02 rms(prec ) = 0.89335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8305 4.1497 2.3566 2.3566 1.3783 0.9520 1.1261 1.1622 1.1622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3047.55886562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81373721 PAW double counting = 5883.19321930 -5821.74404240 entropy T*S EENTRO = 0.01421013 eigenvalues EBANDS = -567.40303817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30310702 eV energy without entropy = -91.31731715 energy(sigma->0) = -91.30784373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3381954E-02 (-0.7862662E-04) number of electron 49.9999990 magnetization augmentation part 2.0634904 magnetization Broyden mixing: rms(total) = 0.29619E-02 rms(broyden)= 0.29595E-02 rms(prec ) = 0.51859E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9690 5.7320 2.6987 2.3620 1.7534 1.1138 1.1138 0.9228 1.0123 1.0123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3047.81185393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80291592 PAW double counting = 5883.65142787 -5822.20015870 entropy T*S EENTRO = 0.01428891 eigenvalues EBANDS = -567.14478156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30648897 eV energy without entropy = -91.32077788 energy(sigma->0) = -91.31125194 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1314063E-02 (-0.1821938E-04) number of electron 49.9999990 magnetization augmentation part 2.0628681 magnetization Broyden mixing: rms(total) = 0.23814E-02 rms(broyden)= 0.23807E-02 rms(prec ) = 0.37361E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9044 5.9050 2.7185 2.0582 2.0582 1.1381 1.1381 0.9473 0.9473 1.0665 1.0665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3048.05966139 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80867386 PAW double counting = 5886.57167169 -5825.12305181 entropy T*S EENTRO = 0.01427908 eigenvalues EBANDS = -566.90138699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30780303 eV energy without entropy = -91.32208211 energy(sigma->0) = -91.31256273 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.9561717E-03 (-0.2257893E-04) number of electron 49.9999990 magnetization augmentation part 2.0629870 magnetization Broyden mixing: rms(total) = 0.16668E-02 rms(broyden)= 0.16651E-02 rms(prec ) = 0.25602E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0080 6.8680 3.1884 2.5036 2.0316 1.1536 1.1536 1.2618 0.9647 0.9647 0.9991 0.9991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3047.97407543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80082127 PAW double counting = 5882.91621042 -5821.46593635 entropy T*S EENTRO = 0.01421691 eigenvalues EBANDS = -566.98166856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30875921 eV energy without entropy = -91.32297612 energy(sigma->0) = -91.31349818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.5441286E-03 (-0.5379960E-05) number of electron 49.9999990 magnetization augmentation part 2.0629118 magnetization Broyden mixing: rms(total) = 0.14506E-02 rms(broyden)= 0.14505E-02 rms(prec ) = 0.19213E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9688 7.0660 3.3760 2.5483 2.1252 1.5895 1.1374 1.1374 0.9121 0.9431 0.9431 0.9238 0.9238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3047.99173811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80132685 PAW double counting = 5884.06820154 -5822.61833725 entropy T*S EENTRO = 0.01422878 eigenvalues EBANDS = -566.96465768 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30930333 eV energy without entropy = -91.32353212 energy(sigma->0) = -91.31404626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1489109E-03 (-0.2239887E-05) number of electron 49.9999990 magnetization augmentation part 2.0630061 magnetization Broyden mixing: rms(total) = 0.76940E-03 rms(broyden)= 0.76908E-03 rms(prec ) = 0.10474E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0484 7.3188 4.0046 2.5146 2.5146 1.7326 1.1647 1.1647 1.1391 1.1391 0.9469 0.9469 1.0214 1.0214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3047.96087235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79962146 PAW double counting = 5882.89674151 -5821.44641880 entropy T*S EENTRO = 0.01424108 eigenvalues EBANDS = -566.99443766 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30945225 eV energy without entropy = -91.32369332 energy(sigma->0) = -91.31419927 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) :-0.1664584E-03 (-0.3034578E-05) number of electron 49.9999990 magnetization augmentation part 2.0628652 magnetization Broyden mixing: rms(total) = 0.40208E-03 rms(broyden)= 0.40125E-03 rms(prec ) = 0.53440E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0121 7.5685 4.3550 2.6362 2.3974 1.9170 1.0304 1.0304 1.1581 1.1581 1.0981 1.0981 0.9814 0.9276 0.8127 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3047.95106009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79961348 PAW double counting = 5882.72402148 -5821.27392357 entropy T*S EENTRO = 0.01425348 eigenvalues EBANDS = -567.00419602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30961870 eV energy without entropy = -91.32387219 energy(sigma->0) = -91.31436987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.1620201E-04 (-0.2166302E-06) number of electron 49.9999990 magnetization augmentation part 2.0628479 magnetization Broyden mixing: rms(total) = 0.30856E-03 rms(broyden)= 0.30853E-03 rms(prec ) = 0.41021E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9816 7.6332 4.3979 2.5526 2.5526 1.9674 1.1514 1.1514 1.0740 1.0740 1.1556 1.1556 1.0472 0.9427 0.9342 0.9342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3047.95732208 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80016396 PAW double counting = 5883.04019387 -5821.59017017 entropy T*S EENTRO = 0.01424842 eigenvalues EBANDS = -566.99842143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30963491 eV energy without entropy = -91.32388333 energy(sigma->0) = -91.31438438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.2062868E-04 (-0.3668355E-06) number of electron 49.9999990 magnetization augmentation part 2.0628350 magnetization Broyden mixing: rms(total) = 0.14458E-03 rms(broyden)= 0.14417E-03 rms(prec ) = 0.20262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0170 7.8550 4.7928 2.8397 2.6508 1.8671 1.8671 1.1686 1.1686 1.0275 1.0275 1.1445 1.1445 0.9516 0.9516 0.9080 0.9080 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3047.95736687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80025153 PAW double counting = 5882.88059023 -5821.43061021 entropy T*S EENTRO = 0.01424082 eigenvalues EBANDS = -566.99843355 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30965554 eV energy without entropy = -91.32389635 energy(sigma->0) = -91.31440247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1002405E-04 (-0.1246345E-06) number of electron 49.9999990 magnetization augmentation part 2.0628504 magnetization Broyden mixing: rms(total) = 0.91573E-04 rms(broyden)= 0.91540E-04 rms(prec ) = 0.12146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0027 7.9664 4.9760 2.9983 2.5450 2.2490 1.9418 1.1464 1.1464 1.0124 1.0124 1.1451 1.1451 0.9755 0.9755 0.9689 0.9689 0.8734 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3047.95466768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80001496 PAW double counting = 5882.79232525 -5821.34233846 entropy T*S EENTRO = 0.01424295 eigenvalues EBANDS = -567.00091511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30966556 eV energy without entropy = -91.32390851 energy(sigma->0) = -91.31441321 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1833652E-05 (-0.3407050E-07) number of electron 49.9999990 magnetization augmentation part 2.0628504 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.74652133 -Hartree energ DENC = -3047.95768997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80019333 PAW double counting = 5882.94349221 -5821.49353008 entropy T*S EENTRO = 0.01424296 eigenvalues EBANDS = -566.99804837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30966739 eV energy without entropy = -91.32391035 energy(sigma->0) = -91.31441504 -------------------------------------------------------------------------------------------------------- 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 -79.7197 2 -79.7997 3 -79.7134 4 -79.7011 5 -93.1635 6 -93.1444 7 -93.1404 8 -93.1772 9 -39.6320 10 -39.6588 11 -39.6654 12 -39.6143 13 -39.6864 14 -39.6398 15 -40.5065 16 -39.7158 17 -39.6595 18 -40.5033 E-fermi : -5.6747 XC(G=0): -2.5857 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3225 2.00000 2 -23.8116 2.00000 3 -23.7850 2.00000 4 -23.2609 2.00000 5 -14.3165 2.00000 6 -13.2037 2.00000 7 -12.9683 2.00000 8 -11.1116 2.00000 9 -10.2830 2.00000 10 -9.5853 2.00000 11 -9.3040 2.00000 12 -9.2794 2.00000 13 -9.1793 2.00000 14 -9.0239 2.00000 15 -8.7273 2.00000 16 -8.6610 2.00000 17 -8.1588 2.00000 18 -7.6254 2.00000 19 -7.4961 2.00000 20 -7.2803 2.00000 21 -7.0828 2.00000 22 -6.8683 2.00000 23 -6.1760 2.00225 24 -6.1369 2.00517 25 -5.8371 1.98607 26 0.1654 0.00000 27 0.3605 0.00000 28 0.5453 0.00000 29 0.5802 0.00000 30 0.8254 0.00000 31 1.2579 0.00000 32 1.3655 0.00000 33 1.5171 0.00000 34 1.5709 0.00000 35 1.8238 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3230 2.00000 2 -23.8121 2.00000 3 -23.7854 2.00000 4 -23.2614 2.00000 5 -14.3167 2.00000 6 -13.2040 2.00000 7 -12.9688 2.00000 8 -11.1122 2.00000 9 -10.2815 2.00000 10 -9.5868 2.00000 11 -9.3045 2.00000 12 -9.2801 2.00000 13 -9.1808 2.00000 14 -9.0245 2.00000 15 -8.7265 2.00000 16 -8.6621 2.00000 17 -8.1589 2.00000 18 -7.6266 2.00000 19 -7.4971 2.00000 20 -7.2811 2.00000 21 -7.0836 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0.328E+01 0.871E+01 0.529E+01 -.120E-03 0.197E-03 0.180E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.80666 2.06605 5.03181 0.057382 0.175630 -0.077711 5.77410 4.50825 4.31352 -0.055689 0.185181 -0.028830 3.14105 3.55552 6.61010 0.182171 -0.350017 -0.202798 3.50314 5.76609 5.05096 0.032226 -0.105437 0.072873 3.38849 2.10083 5.85848 -0.134243 0.156941 0.256483 6.12241 2.93389 4.54939 0.021009 -0.276090 0.063903 2.89542 5.16724 6.46838 -0.018886 0.235224 -0.022821 4.96778 5.93465 4.30786 -0.047024 0.022640 0.058936 3.41870 1.08287 6.94626 0.025277 0.063982 -0.106267 2.30228 1.85350 4.86961 -0.026402 -0.001380 0.052628 6.62252 2.38672 3.26430 -0.056632 -0.085701 -0.034370 7.14163 2.81048 5.61903 0.108375 0.064593 0.064603 1.42798 5.41018 6.49380 0.042813 0.077569 -0.061361 3.60055 5.84958 7.59268 -0.052228 -0.068818 0.013739 3.38184 9.21927 4.93367 -0.007097 -0.046410 -0.017292 4.71226 6.35965 2.91056 -0.034899 -0.032182 -0.050115 5.81203 6.93399 5.02040 -0.048496 -0.019734 0.052875 3.08202 8.78640 5.46976 0.012343 0.004007 -0.034474 ----------------------------------------------------------------------------------- total drift: -0.012290 0.002618 -0.026979 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3096673927 eV energy without entropy= -91.3239103482 energy(sigma->0) = -91.31441504 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.973 0.005 4.213 2 1.231 2.990 0.004 4.225 3 1.236 2.973 0.005 4.213 4 1.239 2.961 0.005 4.206 5 0.672 0.948 0.301 1.921 6 0.671 0.958 0.312 1.941 7 0.673 0.956 0.305 1.933 8 0.672 0.955 0.305 1.932 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.194 User time (sec): 160.298 System time (sec): 0.896 Elapsed time (sec): 161.316 Maximum memory used (kb): 894276. Average memory used (kb): N/A Minor page faults: 173094 Major page faults: 0 Voluntary context switches: 2474