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 06:28:53 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.472 0.215 0.494- 6 1.64 5 1.65 2 0.570 0.452 0.403- 8 1.64 6 1.65 3 0.323 0.349 0.677- 5 1.65 7 1.65 4 0.375 0.579 0.543- 8 1.64 7 1.64 5 0.333 0.215 0.582- 9 1.48 10 1.49 3 1.65 1 1.65 6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.511 0.597 0.453- 16 1.48 17 1.49 4 1.64 2 1.64 9 0.335 0.097 0.671- 5 1.48 10 0.218 0.212 0.487- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.705 0.300 0.556- 6 1.49 13 0.155 0.542 0.659- 7 1.49 14 0.357 0.568 0.798- 7 1.49 15 0.317 0.910 0.430- 18 0.75 16 0.474 0.674 0.331- 8 1.48 17 0.615 0.667 0.535- 8 1.49 18 0.284 0.857 0.470- 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) 0.472203750 0.215399360 0.493763680 0.569607780 0.451907390 0.402746800 0.322872690 0.349133210 0.676582870 0.375472490 0.578639650 0.543193200 0.333168420 0.215029810 0.581799130 0.605915360 0.296982650 0.444926190 0.299851220 0.512216320 0.673105890 0.511338680 0.597160650 0.452736320 0.334718370 0.096729660 0.671385250 0.218496230 0.211934850 0.486689980 0.659280480 0.229010470 0.324221580 0.705240570 0.299851870 0.556187990 0.154832580 0.542409960 0.659289970 0.357254300 0.568249450 0.798442320 0.317270380 0.910269820 0.429833300 0.474000130 0.673976660 0.331451540 0.615009070 0.666514400 0.534608980 0.283553620 0.857101780 0.470092650 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) 0.47220375 0.21539936 0.49376368 0.56960778 0.45190739 0.40274680 0.32287269 0.34913321 0.67658287 0.37547249 0.57863965 0.54319320 0.33316842 0.21502981 0.58179913 0.60591536 0.29698265 0.44492619 0.29985122 0.51221632 0.67310589 0.51133868 0.59716065 0.45273632 0.33471837 0.09672966 0.67138525 0.21849623 0.21193485 0.48668998 0.65928048 0.22901047 0.32422158 0.70524057 0.29985187 0.55618799 0.15483258 0.54240996 0.65928997 0.35725430 0.56824945 0.79844232 0.31727038 0.91026982 0.42983330 0.47400013 0.67397666 0.33145154 0.61500907 0.66651440 0.53460898 0.28355362 0.85710178 0.47009265 position of ions in cartesian coordinates (Angst): 4.72203750 2.15399360 4.93763680 5.69607780 4.51907390 4.02746800 3.22872690 3.49133210 6.76582870 3.75472490 5.78639650 5.43193200 3.33168420 2.15029810 5.81799130 6.05915360 2.96982650 4.44926190 2.99851220 5.12216320 6.73105890 5.11338680 5.97160650 4.52736320 3.34718370 0.96729660 6.71385250 2.18496230 2.11934850 4.86689980 6.59280480 2.29010470 3.24221580 7.05240570 2.99851870 5.56187990 1.54832580 5.42409960 6.59289970 3.57254300 5.68249450 7.98442320 3.17270380 9.10269820 4.29833300 4.74000130 6.73976660 3.31451540 6.15009070 6.66514400 5.34608980 2.83553620 8.57101780 4.70092650 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1340 Maximum index for augmentation-charges 4064 (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) : 0.3740145E+03 (-0.1428079E+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 = 1066.38622693 -Hartree energ DENC = -2857.95576193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04370774 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01985469 eigenvalues EBANDS = -267.20435408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.01449135 eV energy without entropy = 373.99463666 energy(sigma->0) = 374.00787312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707474E+03 (-0.3581112E+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 = 1066.38622693 -Hartree energ DENC = -2857.95576193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04370774 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00148764 eigenvalues EBANDS = -637.93334627 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.26713211 eV energy without entropy = 3.26564447 energy(sigma->0) = 3.26663623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000018E+03 (-0.9967195E+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 = 1066.38622693 -Hartree energ DENC = -2857.95576193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04370774 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01439950 eigenvalues EBANDS = -737.94803807 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.73464784 eV energy without entropy = -96.74904734 energy(sigma->0) = -96.73944767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4533080E+01 (-0.4522441E+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 = 1066.38622693 -Hartree energ DENC = -2857.95576193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04370774 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01788609 eigenvalues EBANDS = -742.48460426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26772743 eV energy without entropy = -101.28561352 energy(sigma->0) = -101.27368946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8871761E-01 (-0.8867649E-01) number of electron 49.9999947 magnetization augmentation part 2.7013399 magnetization Broyden mixing: rms(total) = 0.22692E+01 rms(broyden)= 0.22683E+01 rms(prec ) = 0.27731E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -2857.95576193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04370774 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01753569 eigenvalues EBANDS = -742.57297147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.35644504 eV energy without entropy = -101.37398074 energy(sigma->0) = -101.36229027 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8676751E+01 (-0.3099648E+01) number of electron 49.9999954 magnetization augmentation part 2.1318482 magnetization Broyden mixing: rms(total) = 0.11901E+01 rms(broyden)= 0.11898E+01 rms(prec ) = 0.13226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1878 1.1878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -2959.98108839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88867486 PAW double counting = 3154.13154424 -3092.52366460 entropy T*S EENTRO = 0.01744762 eigenvalues EBANDS = -637.23398612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67969426 eV energy without entropy = -92.69714188 energy(sigma->0) = -92.68551014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8693831E+00 (-0.1723469E+00) number of electron 49.9999955 magnetization augmentation part 2.0463858 magnetization Broyden mixing: rms(total) = 0.47938E+00 rms(broyden)= 0.47932E+00 rms(prec ) = 0.58311E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 1.1127 1.4395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -2986.26436395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06824209 PAW double counting = 4865.56772669 -4804.08323558 entropy T*S EENTRO = 0.01528690 eigenvalues EBANDS = -612.13534539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81031111 eV energy without entropy = -91.82559802 energy(sigma->0) = -91.81540675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3759059E+00 (-0.5444499E-01) number of electron 49.9999955 magnetization augmentation part 2.0650253 magnetization Broyden mixing: rms(total) = 0.16260E+00 rms(broyden)= 0.16259E+00 rms(prec ) = 0.22140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4723 2.1945 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -3001.88856706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37572890 PAW double counting = 5634.15915114 -5572.68701153 entropy T*S EENTRO = 0.01397733 eigenvalues EBANDS = -597.42906209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43440520 eV energy without entropy = -91.44838253 energy(sigma->0) = -91.43906431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8106479E-01 (-0.1314134E-01) number of electron 49.9999955 magnetization augmentation part 2.0672262 magnetization Broyden mixing: rms(total) = 0.42316E-01 rms(broyden)= 0.42295E-01 rms(prec ) = 0.85009E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5785 2.4345 1.0961 1.0961 1.6872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -3017.59091815 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37948014 PAW double counting = 5934.52717377 -5873.10779476 entropy T*S EENTRO = 0.01392635 eigenvalues EBANDS = -582.59658589 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35334041 eV energy without entropy = -91.36726676 energy(sigma->0) = -91.35798253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8217073E-02 (-0.4424354E-02) number of electron 49.9999955 magnetization augmentation part 2.0567037 magnetization Broyden mixing: rms(total) = 0.29895E-01 rms(broyden)= 0.29883E-01 rms(prec ) = 0.52701E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6409 2.4729 2.4729 0.9461 1.1563 1.1563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -3027.41841159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76556688 PAW double counting = 5946.37000445 -5884.96573984 entropy T*S EENTRO = 0.01425572 eigenvalues EBANDS = -573.13217709 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34512334 eV energy without entropy = -91.35937906 energy(sigma->0) = -91.34987525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4384220E-02 (-0.1179591E-02) number of electron 49.9999955 magnetization augmentation part 2.0634146 magnetization Broyden mixing: rms(total) = 0.13163E-01 rms(broyden)= 0.13155E-01 rms(prec ) = 0.29095E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6619 2.8082 1.9477 1.9477 0.9490 1.1592 1.1592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -3028.63896384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67776771 PAW double counting = 5869.00000421 -5807.55065113 entropy T*S EENTRO = 0.01420197 eigenvalues EBANDS = -571.87324462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34950756 eV energy without entropy = -91.36370954 energy(sigma->0) = -91.35424155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3272257E-02 (-0.2953015E-03) number of electron 49.9999955 magnetization augmentation part 2.0643206 magnetization Broyden mixing: rms(total) = 0.11414E-01 rms(broyden)= 0.11413E-01 rms(prec ) = 0.19418E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7577 3.4910 2.5346 2.0159 1.1472 1.1472 0.9839 0.9839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -3031.60798901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77226454 PAW double counting = 5883.71685322 -5822.26266064 entropy T*S EENTRO = 0.01415338 eigenvalues EBANDS = -569.00677944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35277982 eV energy without entropy = -91.36693320 energy(sigma->0) = -91.35749761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 719 total energy-change (2. order) :-0.3479205E-02 (-0.1401895E-03) number of electron 49.9999955 magnetization augmentation part 2.0618979 magnetization Broyden mixing: rms(total) = 0.40775E-02 rms(broyden)= 0.40743E-02 rms(prec ) = 0.86889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8394 4.3875 2.5524 2.1568 1.2964 0.9492 1.0487 1.1621 1.1621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -3033.16997691 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78780764 PAW double counting = 5884.84577308 -5823.39288040 entropy T*S EENTRO = 0.01420515 eigenvalues EBANDS = -567.46256571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35625902 eV energy without entropy = -91.37046417 energy(sigma->0) = -91.36099407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3022842E-02 (-0.5477000E-04) number of electron 49.9999955 magnetization augmentation part 2.0612302 magnetization Broyden mixing: rms(total) = 0.37178E-02 rms(broyden)= 0.37159E-02 rms(prec ) = 0.59317E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9091 5.4351 2.6766 2.2748 1.5140 0.9271 1.1073 1.1073 1.0700 1.0700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -3033.80644069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79586309 PAW double counting = 5890.82047154 -5829.36884327 entropy T*S EENTRO = 0.01424073 eigenvalues EBANDS = -566.83595139 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35928186 eV energy without entropy = -91.37352260 energy(sigma->0) = -91.36402878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1712894E-02 (-0.1477277E-04) number of electron 49.9999955 magnetization augmentation part 2.0609726 magnetization Broyden mixing: rms(total) = 0.32258E-02 rms(broyden)= 0.32255E-02 rms(prec ) = 0.45896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0137 6.3735 2.8887 2.3912 2.0167 1.1787 1.1787 0.9546 0.9546 1.1001 1.1001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -3033.98776206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79773029 PAW double counting = 5891.24708892 -5829.79676310 entropy T*S EENTRO = 0.01422168 eigenvalues EBANDS = -566.65688861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36099476 eV energy without entropy = -91.37521644 energy(sigma->0) = -91.36573532 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1341132E-02 (-0.3370329E-04) number of electron 49.9999955 magnetization augmentation part 2.0622585 magnetization Broyden mixing: rms(total) = 0.20247E-02 rms(broyden)= 0.20225E-02 rms(prec ) = 0.27630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0314 6.8885 3.2525 2.5540 1.9794 1.1610 1.1610 1.2564 0.9488 0.9488 1.0975 1.0975 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -3033.84910816 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78370627 PAW double counting = 5884.94756315 -5823.49449278 entropy T*S EENTRO = 0.01420047 eigenvalues EBANDS = -566.78558297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36233589 eV energy without entropy = -91.37653637 energy(sigma->0) = -91.36706938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.3502271E-03 (-0.8035911E-05) number of electron 49.9999955 magnetization augmentation part 2.0620405 magnetization Broyden mixing: rms(total) = 0.11628E-02 rms(broyden)= 0.11621E-02 rms(prec ) = 0.15437E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0245 7.0438 3.5351 2.6436 2.2239 1.7410 1.1215 1.1215 1.1155 1.1155 0.9221 0.9221 0.7881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -3033.88553468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78593534 PAW double counting = 5886.64151615 -5825.18927915 entropy T*S EENTRO = 0.01422487 eigenvalues EBANDS = -566.75092677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36268612 eV energy without entropy = -91.37691099 energy(sigma->0) = -91.36742774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2276867E-03 (-0.3791747E-05) number of electron 49.9999955 magnetization augmentation part 2.0619646 magnetization Broyden mixing: rms(total) = 0.10750E-02 rms(broyden)= 0.10749E-02 rms(prec ) = 0.13346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0384 7.2993 4.1431 2.6681 2.4194 1.8623 1.1643 1.1643 1.0803 1.0803 0.9171 0.9016 0.8997 0.8997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -3033.84480047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78413111 PAW double counting = 5885.89378023 -5824.44125417 entropy T*S EENTRO = 0.01422459 eigenvalues EBANDS = -566.79037324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36291380 eV energy without entropy = -91.37713840 energy(sigma->0) = -91.36765534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5361763E-04 (-0.8417423E-06) number of electron 49.9999955 magnetization augmentation part 2.0618315 magnetization Broyden mixing: rms(total) = 0.47623E-03 rms(broyden)= 0.47607E-03 rms(prec ) = 0.61729E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0357 7.5535 4.2973 2.7621 2.3837 1.8001 1.0251 1.0251 1.1802 1.1802 1.1564 1.1564 0.9649 1.0074 1.0074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -3033.84841417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78460001 PAW double counting = 5886.59755939 -5825.14530056 entropy T*S EENTRO = 0.01421960 eigenvalues EBANDS = -566.78700983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36296742 eV energy without entropy = -91.37718702 energy(sigma->0) = -91.36770729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.3621882E-04 (-0.1607380E-05) number of electron 49.9999955 magnetization augmentation part 2.0619079 magnetization Broyden mixing: rms(total) = 0.49280E-03 rms(broyden)= 0.49224E-03 rms(prec ) = 0.63207E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0103 7.7716 4.5922 2.6258 2.6258 1.8279 1.5344 0.9785 0.9785 1.1577 1.1577 1.1314 1.1314 0.9377 0.9377 0.7655 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -3033.84297264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78432192 PAW double counting = 5886.68146505 -5825.22917018 entropy T*S EENTRO = 0.01421249 eigenvalues EBANDS = -566.79223840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36300364 eV energy without entropy = -91.37721613 energy(sigma->0) = -91.36774114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9972562E-05 (-0.3009219E-06) number of electron 49.9999955 magnetization augmentation part 2.0619079 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.38622693 -Hartree energ DENC = -3033.84877292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78469785 PAW double counting = 5886.98921827 -5825.53708706 entropy T*S EENTRO = 0.01421554 eigenvalues EBANDS = -566.78666343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36301361 eV energy without entropy = -91.37722916 energy(sigma->0) = -91.36775213 -------------------------------------------------------------------------------------------------------- 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 -79.7038 2 -79.6966 3 -79.7391 4 -79.7490 5 -93.1538 6 -93.1372 7 -93.1870 8 -93.1381 9 -39.6876 10 -39.6635 11 -39.6808 12 -39.6341 13 -39.7154 14 -39.7150 15 -40.4446 16 -39.6617 17 -39.6562 18 -40.4470 E-fermi : -5.7152 XC(G=0): -2.5991 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3191 2.00000 2 -23.7963 2.00000 3 -23.7934 2.00000 4 -23.2483 2.00000 5 -14.2993 2.00000 6 -13.1071 2.00000 7 -13.0193 2.00000 8 -11.0744 2.00000 9 -10.2714 2.00000 10 -9.6521 2.00000 11 -9.3836 2.00000 12 -9.1827 2.00000 13 -9.1438 2.00000 14 -9.0516 2.00000 15 -8.8014 2.00000 16 -8.5095 2.00000 17 -8.1290 2.00000 18 -7.6764 2.00000 19 -7.6292 2.00000 20 -7.1779 2.00000 21 -6.9803 2.00000 22 -6.8619 2.00000 23 -6.2172 2.00222 24 -6.1759 2.00533 25 -5.8780 1.98712 26 0.1748 0.00000 27 0.3956 0.00000 28 0.5191 0.00000 29 0.5740 0.00000 30 0.7446 0.00000 31 1.2959 0.00000 32 1.4054 0.00000 33 1.4972 0.00000 34 1.5830 0.00000 35 1.7803 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3195 2.00000 2 -23.7968 2.00000 3 -23.7938 2.00000 4 -23.2488 2.00000 5 -14.2996 2.00000 6 -13.1076 2.00000 7 -13.0195 2.00000 8 -11.0750 2.00000 9 -10.2697 2.00000 10 -9.6544 2.00000 11 -9.3833 2.00000 12 -9.1840 2.00000 13 -9.1444 2.00000 14 -9.0520 2.00000 15 -8.8016 2.00000 16 -8.5099 2.00000 17 -8.1298 2.00000 18 -7.6769 2.00000 19 -7.6303 2.00000 20 -7.1792 2.00000 21 -6.9810 2.00000 22 -6.8629 2.00000 23 -6.2141 2.00238 24 -6.1764 2.00528 25 -5.8852 2.00339 26 0.3012 0.00000 27 0.3424 0.00000 28 0.5645 0.00000 29 0.6856 0.00000 30 0.7238 0.00000 31 0.9593 0.00000 32 1.4017 0.00000 33 1.5495 0.00000 34 1.6770 0.00000 35 1.6961 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3195 2.00000 2 -23.7969 2.00000 3 -23.7938 2.00000 4 -23.2487 2.00000 5 -14.2990 2.00000 6 -13.1088 2.00000 7 -13.0198 2.00000 8 -11.0739 2.00000 9 -10.2459 2.00000 10 -9.6290 2.00000 11 -9.4652 2.00000 12 -9.2934 2.00000 13 -9.1566 2.00000 14 -8.9205 2.00000 15 -8.7436 2.00000 16 -8.5103 2.00000 17 -8.1597 2.00000 18 -7.6756 2.00000 19 -7.6295 2.00000 20 -7.1802 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------------------------------------------------------------------------------------- Total -3.1116079 -2.8646824 -3.1278772 -0.0210170 -0.0488030 -0.1688504 in kB -4.9853476 -4.5897292 -5.0114139 -0.0336730 -0.0781911 -0.2705283 external PRESSURE = -4.8621636 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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-.289E-05 -.518E-04 -.390E+02 -.329E+02 -.184E+02 0.411E+02 0.344E+02 0.201E+02 -.218E+01 -.147E+01 -.172E+01 -.465E-04 -.378E-04 0.999E-05 0.215E+02 0.676E+01 -.446E+01 -.239E+02 -.105E+02 0.728E+01 0.231E+01 0.365E+01 -.274E+01 0.535E-04 -.362E-04 0.666E-04 ----------------------------------------------------------------------------------------------- -.360E+01 -.846E+01 -.122E+02 0.639E-13 -.746E-13 0.391E-13 0.357E+01 0.844E+01 0.122E+02 0.222E-03 0.329E-02 0.231E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72204 2.15399 4.93764 -0.079891 -0.008919 0.050014 5.69608 4.51907 4.02747 -0.010733 -0.072536 0.033598 3.22873 3.49133 6.76583 -0.012857 0.099752 0.023184 3.75472 5.78640 5.43193 -0.045397 -0.016696 0.036283 3.33168 2.15030 5.81799 0.065560 -0.032187 -0.051326 6.05915 2.96983 4.44926 0.038932 0.055709 -0.032324 2.99851 5.12216 6.73106 0.021354 -0.014036 -0.032425 5.11339 5.97161 4.52736 0.022580 0.031785 -0.034963 3.34718 0.96730 6.71385 0.000283 0.008633 0.009295 2.18496 2.11935 4.86690 0.003826 -0.006318 0.011625 6.59280 2.29010 3.24222 -0.006390 -0.002498 0.012574 7.05241 2.99852 5.56188 -0.010670 -0.020166 -0.005771 1.54833 5.42410 6.59290 0.011737 -0.012311 0.012288 3.57254 5.68249 7.98442 -0.013458 -0.026592 -0.003341 3.17270 9.10270 4.29833 0.057543 0.105317 -0.083437 4.74000 6.73977 3.31452 0.028510 0.013649 0.005097 6.15009 6.66514 5.34609 -0.007737 -0.015256 -0.021233 2.83554 8.57102 4.70093 -0.063191 -0.087330 0.070863 ----------------------------------------------------------------------------------- total drift: -0.027181 -0.015957 0.012599 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3630136139 eV energy without entropy= -91.3772291557 energy(sigma->0) = -91.36775213 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.976 0.005 4.216 2 1.236 2.973 0.005 4.214 3 1.237 2.970 0.005 4.212 4 1.235 2.977 0.005 4.216 5 0.672 0.954 0.304 1.931 6 0.671 0.955 0.306 1.933 7 0.673 0.954 0.304 1.931 8 0.672 0.956 0.307 1.935 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.159 -------------------------------------------------- tot 9.16 15.72 1.24 26.13 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 155.095 User time (sec): 154.315 System time (sec): 0.780 Elapsed time (sec): 155.603 Maximum memory used (kb): 891656. Average memory used (kb): N/A Minor page faults: 143980 Major page faults: 0 Voluntary context switches: 4087