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 2024.09.29 20:52:30 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 0.471 0.220 0.492- 5 1.63 6 1.64 2 0.563 0.454 0.392- 6 1.66 8 1.68 3 0.328 0.358 0.675- 7 1.64 5 1.67 4 0.362 0.599 0.544- 8 1.71 7 1.73 5 0.335 0.220 0.582- 9 1.47 10 1.48 1 1.63 3 1.67 6 0.604 0.302 0.443- 11 1.48 12 1.49 1 1.64 2 1.66 7 0.290 0.517 0.679- 14 1.51 13 1.52 3 1.64 4 1.73 8 0.501 0.601 0.446- 17 1.49 16 1.60 2 1.68 4 1.71 9 0.339 0.109 0.678- 5 1.47 10 0.217 0.215 0.492- 5 1.48 11 0.661 0.230 0.326- 6 1.48 12 0.701 0.313 0.555- 6 1.49 13 0.138 0.525 0.677- 7 1.52 14 0.345 0.565 0.811- 7 1.51 15 0.328 0.854 0.417- 18 0.69 16 0.511 0.682 0.308- 8 1.60 17 0.602 0.670 0.530- 8 1.49 18 0.314 0.839 0.484- 15 0.69 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) 0.470751080 0.220089100 0.491926950 0.562703640 0.453849430 0.392417230 0.328116360 0.358202650 0.674898180 0.361628460 0.599471710 0.544335280 0.334744100 0.219913380 0.581940870 0.603874190 0.301608910 0.442762160 0.290176610 0.517308700 0.678792390 0.500800610 0.600945980 0.445502870 0.339097380 0.108712660 0.678074600 0.217392450 0.215484130 0.491958460 0.661207360 0.229769970 0.326436570 0.700935850 0.312962340 0.555223770 0.138297860 0.524519810 0.677182590 0.345220500 0.565492960 0.811172030 0.327720550 0.853830380 0.417059220 0.510993580 0.681754320 0.308318430 0.602138030 0.669933590 0.529539800 0.314287540 0.838667960 0.483516580 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) 0.47075108 0.22008910 0.49192695 0.56270364 0.45384943 0.39241723 0.32811636 0.35820265 0.67489818 0.36162846 0.59947171 0.54433528 0.33474410 0.21991338 0.58194087 0.60387419 0.30160891 0.44276216 0.29017661 0.51730870 0.67879239 0.50080061 0.60094598 0.44550287 0.33909738 0.10871266 0.67807460 0.21739245 0.21548413 0.49195846 0.66120736 0.22976997 0.32643657 0.70093585 0.31296234 0.55522377 0.13829786 0.52451981 0.67718259 0.34522050 0.56549296 0.81117203 0.32772055 0.85383038 0.41705922 0.51099358 0.68175432 0.30831843 0.60213803 0.66993359 0.52953980 0.31428754 0.83866796 0.48351658 position of ions in cartesian coordinates (Angst): 4.70751080 2.20089100 4.91926950 5.62703640 4.53849430 3.92417230 3.28116360 3.58202650 6.74898180 3.61628460 5.99471710 5.44335280 3.34744100 2.19913380 5.81940870 6.03874190 3.01608910 4.42762160 2.90176610 5.17308700 6.78792390 5.00800610 6.00945980 4.45502870 3.39097380 1.08712660 6.78074600 2.17392450 2.15484130 4.91958460 6.61207360 2.29769970 3.26436570 7.00935850 3.12962340 5.55223770 1.38297860 5.24519810 6.77182590 3.45220500 5.65492960 8.11172030 3.27720550 8.53830380 4.17059220 5.10993580 6.81754320 3.08318430 6.02138030 6.69933590 5.29539800 3.14287540 8.38667960 4.83516580 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1336 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3682227E+03 (-0.1425193E+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 = 1015.91961617 -Hartree energ DENC = -2815.66876747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.65259907 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01414171 eigenvalues EBANDS = -264.41966215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.22274532 eV energy without entropy = 368.20860361 energy(sigma->0) = 368.21803142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3659812E+03 (-0.3537323E+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 = 1015.91961617 -Hartree energ DENC = -2815.66876747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.65259907 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00358965 eigenvalues EBANDS = -630.39028106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.24157435 eV energy without entropy = 2.23798470 energy(sigma->0) = 2.24037780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9829708E+02 (-0.9794780E+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 = 1015.91961617 -Hartree energ DENC = -2815.66876747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.65259907 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01264803 eigenvalues EBANDS = -728.69641570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.05550191 eV energy without entropy = -96.06814994 energy(sigma->0) = -96.05971792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4367665E+01 (-0.4354319E+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 = 1015.91961617 -Hartree energ DENC = -2815.66876747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.65259907 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01171456 eigenvalues EBANDS = -733.06314770 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.42316739 eV energy without entropy = -100.43488194 energy(sigma->0) = -100.42707224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8831860E-01 (-0.8826670E-01) number of electron 50.0000078 magnetization augmentation part 2.6850150 magnetization Broyden mixing: rms(total) = 0.22103E+01 rms(broyden)= 0.22093E+01 rms(prec ) = 0.27231E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2815.66876747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.65259907 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01170586 eigenvalues EBANDS = -733.15145760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.51148598 eV energy without entropy = -100.52319184 energy(sigma->0) = -100.51538794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8582672E+01 (-0.3070179E+01) number of electron 50.0000067 magnetization augmentation part 2.1032330 magnetization Broyden mixing: rms(total) = 0.11564E+01 rms(broyden)= 0.11560E+01 rms(prec ) = 0.12911E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1577 1.1577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2915.77134320 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.41930243 PAW double counting = 3050.00425004 -2988.31548521 entropy T*S EENTRO = 0.01174937 eigenvalues EBANDS = -629.83205469 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.92881389 eV energy without entropy = -91.94056326 energy(sigma->0) = -91.93273034 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8491709E+00 (-0.1728819E+00) number of electron 50.0000067 magnetization augmentation part 2.0229938 magnetization Broyden mixing: rms(total) = 0.47732E+00 rms(broyden)= 0.47726E+00 rms(prec ) = 0.58347E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2621 1.1028 1.4214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2939.31386190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.42776121 PAW double counting = 4574.97710102 -4513.35550709 entropy T*S EENTRO = 0.01182979 eigenvalues EBANDS = -607.38173340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.07964301 eV energy without entropy = -91.09147279 energy(sigma->0) = -91.08358627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3761490E+00 (-0.6192029E-01) number of electron 50.0000067 magnetization augmentation part 2.0442077 magnetization Broyden mixing: rms(total) = 0.16482E+00 rms(broyden)= 0.16480E+00 rms(prec ) = 0.22429E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4542 2.1518 1.1053 1.1053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2954.51311105 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.72235449 PAW double counting = 5264.62113901 -5202.99492824 entropy T*S EENTRO = 0.01173463 eigenvalues EBANDS = -593.10545017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70349396 eV energy without entropy = -90.71522859 energy(sigma->0) = -90.70740551 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8162147E-01 (-0.1309867E-01) number of electron 50.0000067 magnetization augmentation part 2.0412781 magnetization Broyden mixing: rms(total) = 0.46347E-01 rms(broyden)= 0.46323E-01 rms(prec ) = 0.87465E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4920 2.3525 1.0579 1.0579 1.4998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2970.14972889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.71460263 PAW double counting = 5511.97722831 -5450.40873821 entropy T*S EENTRO = 0.01168778 eigenvalues EBANDS = -578.32169147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62187249 eV energy without entropy = -90.63356027 energy(sigma->0) = -90.62576842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9032913E-02 (-0.2487741E-02) number of electron 50.0000067 magnetization augmentation part 2.0359320 magnetization Broyden mixing: rms(total) = 0.26360E-01 rms(broyden)= 0.26352E-01 rms(prec ) = 0.54401E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6235 2.4310 2.4310 0.9747 1.1403 1.1403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2977.49242948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01517429 PAW double counting = 5524.47702970 -5462.91375033 entropy T*S EENTRO = 0.01169861 eigenvalues EBANDS = -571.26532974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61283958 eV energy without entropy = -90.62453819 energy(sigma->0) = -90.61673912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3675762E-02 (-0.1113891E-02) number of electron 50.0000067 magnetization augmentation part 2.0410745 magnetization Broyden mixing: rms(total) = 0.16828E-01 rms(broyden)= 0.16820E-01 rms(prec ) = 0.33047E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5058 2.5535 2.1921 1.0488 1.0488 1.0958 1.0958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2980.96032990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.03428014 PAW double counting = 5460.55941140 -5398.96371031 entropy T*S EENTRO = 0.01172204 eigenvalues EBANDS = -567.85265608 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61651534 eV energy without entropy = -90.62823738 energy(sigma->0) = -90.62042269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1722206E-02 (-0.3750217E-03) number of electron 50.0000066 magnetization augmentation part 2.0366930 magnetization Broyden mixing: rms(total) = 0.97219E-02 rms(broyden)= 0.97169E-02 rms(prec ) = 0.23129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5817 2.6546 2.6546 1.3596 1.3596 0.9523 1.0457 1.0457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2983.00834505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12108937 PAW double counting = 5482.69554109 -5421.10531659 entropy T*S EENTRO = 0.01168849 eigenvalues EBANDS = -565.88766222 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61823755 eV energy without entropy = -90.62992604 energy(sigma->0) = -90.62213371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 646 total energy-change (2. order) :-0.4387782E-02 (-0.3344430E-03) number of electron 50.0000067 magnetization augmentation part 2.0400310 magnetization Broyden mixing: rms(total) = 0.96754E-02 rms(broyden)= 0.96710E-02 rms(prec ) = 0.15609E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6632 3.5972 2.3049 2.3049 0.9363 1.1120 1.1120 0.9693 0.9693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2984.57842383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10992772 PAW double counting = 5462.34059096 -5400.73250553 entropy T*S EENTRO = 0.01167183 eigenvalues EBANDS = -564.32865384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62262533 eV energy without entropy = -90.63429716 energy(sigma->0) = -90.62651594 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.1975499E-02 (-0.1089316E-03) number of electron 50.0000067 magnetization augmentation part 2.0378114 magnetization Broyden mixing: rms(total) = 0.36524E-02 rms(broyden)= 0.36495E-02 rms(prec ) = 0.76805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7416 4.5523 2.6527 2.0818 1.1229 1.1229 0.9432 1.0911 1.0539 1.0539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2985.85085746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.14843942 PAW double counting = 5471.82765675 -5410.22473887 entropy T*S EENTRO = 0.01168127 eigenvalues EBANDS = -563.09154929 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62460083 eV energy without entropy = -90.63628210 energy(sigma->0) = -90.62849459 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.2910009E-02 (-0.8544335E-04) number of electron 50.0000066 magnetization augmentation part 2.0378415 magnetization Broyden mixing: rms(total) = 0.48344E-02 rms(broyden)= 0.48317E-02 rms(prec ) = 0.68253E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8016 5.4817 2.6972 2.2493 1.6254 1.0067 1.0067 1.0737 1.0737 0.9009 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2986.12450446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13645628 PAW double counting = 5468.82846139 -5407.22514752 entropy T*S EENTRO = 0.01168980 eigenvalues EBANDS = -562.80923370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62751084 eV energy without entropy = -90.63920064 energy(sigma->0) = -90.63140744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 797 total energy-change (2. order) :-0.1318158E-02 (-0.2092375E-04) number of electron 50.0000067 magnetization augmentation part 2.0380715 magnetization Broyden mixing: rms(total) = 0.19385E-02 rms(broyden)= 0.19377E-02 rms(prec ) = 0.31322E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8182 6.0790 2.6999 2.3264 1.8596 1.0487 1.0487 1.0845 1.0845 0.9231 0.9227 0.9227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2986.22164649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13631454 PAW double counting = 5470.74201812 -5409.13881799 entropy T*S EENTRO = 0.01168261 eigenvalues EBANDS = -562.71314716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62882900 eV energy without entropy = -90.64051161 energy(sigma->0) = -90.63272320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.7269916E-03 (-0.1787470E-04) number of electron 50.0000067 magnetization augmentation part 2.0382714 magnetization Broyden mixing: rms(total) = 0.15578E-02 rms(broyden)= 0.15560E-02 rms(prec ) = 0.23802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8722 6.7476 2.9346 2.5026 2.0682 1.0253 1.0253 1.1144 1.1144 1.0782 0.9134 0.9713 0.9713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2986.19569183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13251007 PAW double counting = 5470.67536582 -5409.07173398 entropy T*S EENTRO = 0.01168020 eigenvalues EBANDS = -562.73645363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62955599 eV energy without entropy = -90.64123618 energy(sigma->0) = -90.63344939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.5145329E-03 (-0.3820671E-05) number of electron 50.0000067 magnetization augmentation part 2.0382989 magnetization Broyden mixing: rms(total) = 0.10394E-02 rms(broyden)= 0.10393E-02 rms(prec ) = 0.14481E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9447 7.2035 3.6252 2.6053 2.2081 1.6676 1.0347 1.0347 1.0797 1.0797 0.9005 0.9336 0.9540 0.9540 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2986.18622724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13067964 PAW double counting = 5470.73341265 -5409.12974978 entropy T*S EENTRO = 0.01168236 eigenvalues EBANDS = -562.74463551 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63007052 eV energy without entropy = -90.64175288 energy(sigma->0) = -90.63396464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2117566E-03 (-0.3887735E-05) number of electron 50.0000067 magnetization augmentation part 2.0381949 magnetization Broyden mixing: rms(total) = 0.44307E-03 rms(broyden)= 0.44209E-03 rms(prec ) = 0.62649E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9632 7.3859 4.0241 2.4531 2.4531 1.7050 1.0596 1.0596 1.2162 1.1396 1.1396 0.9702 0.9702 0.9152 0.9933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2986.17544082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.13002346 PAW double counting = 5470.82927424 -5409.22568396 entropy T*S EENTRO = 0.01168403 eigenvalues EBANDS = -562.75490659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63028228 eV energy without entropy = -90.64196630 energy(sigma->0) = -90.63417695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 439 total energy-change (2. order) :-0.7603578E-04 (-0.9426435E-06) number of electron 50.0000067 magnetization augmentation part 2.0382071 magnetization Broyden mixing: rms(total) = 0.28310E-03 rms(broyden)= 0.28291E-03 rms(prec ) = 0.39274E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0129 7.7404 4.5603 2.7376 2.5657 2.0774 1.4657 1.0383 1.0383 1.0955 1.0955 1.0014 1.0014 0.9487 0.9487 0.8793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2986.15973214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12938891 PAW double counting = 5470.57365634 -5408.96997333 entropy T*S EENTRO = 0.01168241 eigenvalues EBANDS = -562.77014786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63035831 eV energy without entropy = -90.64204072 energy(sigma->0) = -90.63425245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 479 total energy-change (2. order) :-0.2801187E-04 (-0.5398176E-06) number of electron 50.0000067 magnetization augmentation part 2.0381955 magnetization Broyden mixing: rms(total) = 0.30590E-03 rms(broyden)= 0.30585E-03 rms(prec ) = 0.38534E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9462 7.8271 4.6071 2.7055 2.4240 2.1872 1.4547 1.0337 1.0337 1.1714 1.1714 1.0057 1.0057 0.9586 0.9586 0.8263 0.7685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2986.16346594 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12988784 PAW double counting = 5470.63625946 -5409.03261134 entropy T*S EENTRO = 0.01168284 eigenvalues EBANDS = -562.76690655 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63038633 eV energy without entropy = -90.64206916 energy(sigma->0) = -90.63428060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.3105888E-05 (-0.1131109E-06) number of electron 50.0000067 magnetization augmentation part 2.0381955 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.91961617 -Hartree energ DENC = -2986.16458478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12995348 PAW double counting = 5470.60003311 -5408.99640513 entropy T*S EENTRO = 0.01168328 eigenvalues EBANDS = -562.76583676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.63038943 eV energy without entropy = -90.64207271 energy(sigma->0) = -90.63428386 -------------------------------------------------------------------------------------------------------- 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 -79.7891 2 -79.6328 3 -79.6921 4 -79.6450 5 -93.1979 6 -93.1412 7 -93.4348 8 -93.4098 9 -39.8108 10 -39.8250 11 -39.7252 12 -39.6679 13 -39.7715 14 -39.7387 15 -40.7617 16 -39.3567 17 -39.4051 18 -40.7835 E-fermi : -5.5605 XC(G=0): -2.6137 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2262 2.00000 2 -23.6945 2.00000 3 -23.5502 2.00000 4 -23.0697 2.00000 5 -14.1831 2.00000 6 -12.9803 2.00000 7 -12.8923 2.00000 8 -10.9472 2.00000 9 -10.2879 2.00000 10 -9.6578 2.00000 11 -9.5254 2.00000 12 -9.2547 2.00000 13 -9.1033 2.00000 14 -8.8794 2.00000 15 -8.6649 2.00000 16 -8.3485 2.00000 17 -8.0022 2.00000 18 -7.7263 2.00000 19 -7.5407 2.00000 20 -7.1032 2.00000 21 -6.8227 2.00000 22 -6.7904 2.00000 23 -6.2218 2.00003 24 -6.1707 2.00014 25 -5.7259 1.99332 26 -0.1286 0.00000 27 0.1494 0.00000 28 0.4209 0.00000 29 0.5508 0.00000 30 0.6297 0.00000 31 1.2051 0.00000 32 1.4071 0.00000 33 1.4466 0.00000 34 1.5603 0.00000 35 1.7012 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2266 2.00000 2 -23.6950 2.00000 3 -23.5507 2.00000 4 -23.0702 2.00000 5 -14.1834 2.00000 6 -12.9806 2.00000 7 -12.8926 2.00000 8 -10.9477 2.00000 9 -10.2859 2.00000 10 -9.6596 2.00000 11 -9.5266 2.00000 12 -9.2553 2.00000 13 -9.1041 2.00000 14 -8.8798 2.00000 15 -8.6644 2.00000 16 -8.3494 2.00000 17 -8.0026 2.00000 18 -7.7272 2.00000 19 -7.5416 2.00000 20 -7.1045 2.00000 21 -6.8244 2.00000 22 -6.7913 2.00000 23 -6.2166 2.00004 24 -6.1740 2.00013 25 -5.7310 2.00453 26 -0.1272 0.00000 27 0.2871 0.00000 28 0.4558 0.00000 29 0.5742 0.00000 30 0.6636 0.00000 31 0.8825 0.00000 32 1.2806 0.00000 33 1.5503 0.00000 34 1.5668 0.00000 35 1.7235 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.326E+02 0.183E+03 0.587E+02 0.336E+02 -.199E+03 -.672E+02 -.908E+00 0.156E+02 0.841E+01 0.102E-03 -.137E-03 0.960E-04 -.111E+03 -.457E+02 0.164E+03 0.115E+03 0.489E+02 -.185E+03 -.478E+01 -.279E+01 0.210E+02 0.331E-03 0.453E-03 -.513E-03 0.627E+02 0.549E+02 -.179E+03 -.563E+02 -.612E+02 0.196E+03 -.621E+01 0.578E+01 -.175E+02 -.929E-04 -.956E-04 0.432E-03 0.895E+02 -.152E+03 0.102E+02 -.101E+03 0.166E+03 -.142E+02 0.119E+02 -.150E+02 0.413E+01 -.317E-04 0.594E-03 0.795E-04 0.115E+03 0.138E+03 -.222E+02 -.117E+03 -.140E+03 0.224E+02 0.224E+01 0.315E+01 0.311E+00 -.600E-03 0.140E-04 0.543E-03 -.168E+03 0.750E+02 0.362E+02 0.171E+03 -.759E+02 -.360E+02 -.317E+01 0.123E+01 -.317E+00 0.547E-03 0.467E-03 -.259E-03 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--------------------------------------------------- free energy TOTEN = -90.6303894315 eV energy without entropy= -90.6420727097 energy(sigma->0) = -90.63428386 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.984 0.005 4.224 2 1.240 2.945 0.005 4.191 3 1.237 2.966 0.005 4.209 4 1.237 2.912 0.004 4.153 5 0.674 0.958 0.303 1.935 6 0.673 0.956 0.303 1.932 7 0.668 0.907 0.271 1.846 8 0.660 0.886 0.258 1.805 9 0.154 0.001 0.000 0.155 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.147 0.001 0.000 0.148 14 0.148 0.001 0.000 0.149 15 0.170 0.002 0.000 0.171 16 0.139 0.000 0.000 0.140 17 0.153 0.001 0.000 0.154 18 0.169 0.002 0.000 0.170 -------------------------------------------------- tot 9.16 15.52 1.15 25.84 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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): 162.367 User time (sec): 161.559 System time (sec): 0.808 Elapsed time (sec): 162.498 Maximum memory used (kb): 887796. Average memory used (kb): N/A Minor page faults: 167572 Major page faults: 0 Voluntary context switches: 2278