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 23:22:11 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 0.468 0.231 0.480- 5 1.64 6 1.65 2 0.531 0.476 0.387- 6 1.64 8 1.65 3 0.330 0.371 0.666- 7 1.64 5 1.64 4 0.316 0.620 0.584- 18 0.96 7 1.66 5 0.331 0.238 0.569- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.591 0.331 0.434- 11 1.48 12 1.49 2 1.64 1 1.65 7 0.272 0.518 0.708- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.528 0.641 0.390- 16 1.48 15 1.49 17 1.50 2 1.65 9 0.328 0.120 0.660- 5 1.49 10 0.213 0.240 0.477- 5 1.49 11 0.658 0.267 0.319- 6 1.48 12 0.683 0.352 0.549- 6 1.49 13 0.124 0.515 0.720- 7 1.49 14 0.338 0.561 0.835- 7 1.49 15 0.390 0.694 0.373- 8 1.49 16 0.607 0.690 0.274- 8 1.48 17 0.592 0.692 0.515- 8 1.50 18 0.310 0.715 0.591- 4 0.96 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) 0.468406720 0.231460620 0.480137080 0.530724140 0.476097030 0.386882690 0.329608090 0.371194780 0.665564830 0.315523180 0.619607110 0.584100080 0.330553490 0.238024430 0.569288300 0.590868800 0.331438130 0.434247350 0.272438690 0.518370720 0.708294110 0.527961970 0.640782760 0.389559950 0.328174530 0.119913250 0.659752340 0.212750180 0.240165390 0.477354500 0.658266900 0.267033250 0.318972800 0.683440120 0.351942490 0.549118700 0.123928770 0.514770430 0.720483380 0.338326410 0.560915280 0.834840580 0.390218440 0.694189390 0.372802140 0.607175270 0.689940500 0.274033300 0.591961890 0.691672310 0.514897830 0.309758530 0.715000070 0.590728040 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) 0.46840672 0.23146062 0.48013708 0.53072414 0.47609703 0.38688269 0.32960809 0.37119478 0.66556483 0.31552318 0.61960711 0.58410008 0.33055349 0.23802443 0.56928830 0.59086880 0.33143813 0.43424735 0.27243869 0.51837072 0.70829411 0.52796197 0.64078276 0.38955995 0.32817453 0.11991325 0.65975234 0.21275018 0.24016539 0.47735450 0.65826690 0.26703325 0.31897280 0.68344012 0.35194249 0.54911870 0.12392877 0.51477043 0.72048338 0.33832641 0.56091528 0.83484058 0.39021844 0.69418939 0.37280214 0.60717527 0.68994050 0.27403330 0.59196189 0.69167231 0.51489783 0.30975853 0.71500007 0.59072804 position of ions in cartesian coordinates (Angst): 4.68406720 2.31460620 4.80137080 5.30724140 4.76097030 3.86882690 3.29608090 3.71194780 6.65564830 3.15523180 6.19607110 5.84100080 3.30553490 2.38024430 5.69288300 5.90868800 3.31438130 4.34247350 2.72438690 5.18370720 7.08294110 5.27961970 6.40782760 3.89559950 3.28174530 1.19913250 6.59752340 2.12750180 2.40165390 4.77354500 6.58266900 2.67033250 3.18972800 6.83440120 3.51942490 5.49118700 1.23928770 5.14770430 7.20483380 3.38326410 5.60915280 8.34840580 3.90218440 6.94189390 3.72802140 6.07175270 6.89940500 2.74033300 5.91961890 6.91672310 5.14897830 3.09758530 7.15000070 5.90728040 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1343 Maximum index for augmentation-charges 4057 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3680383E+03 (-0.1432379E+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 = 983.24519557 -Hartree energ DENC = -2776.30613303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05862627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00787976 eigenvalues EBANDS = -271.67635634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.03827070 eV energy without entropy = 368.04615046 energy(sigma->0) = 368.04089729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3641066E+03 (-0.3508548E+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 = 983.24519557 -Hartree energ DENC = -2776.30613303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05862627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144977 eigenvalues EBANDS = -635.79230107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.93165549 eV energy without entropy = 3.93020572 energy(sigma->0) = 3.93117224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9932456E+02 (-0.9899549E+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 = 983.24519557 -Hartree energ DENC = -2776.30613303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05862627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02239886 eigenvalues EBANDS = -735.13781460 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.39290894 eV energy without entropy = -95.41530780 energy(sigma->0) = -95.40037523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4713488E+01 (-0.4703402E+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 = 983.24519557 -Hartree energ DENC = -2776.30613303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05862627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03102448 eigenvalues EBANDS = -739.85992777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.10639650 eV energy without entropy = -100.13742097 energy(sigma->0) = -100.11673799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9179875E-01 (-0.9176014E-01) number of electron 50.0000067 magnetization augmentation part 2.6765794 magnetization Broyden mixing: rms(total) = 0.22245E+01 rms(broyden)= 0.22233E+01 rms(prec ) = 0.27358E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2776.30613303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.05862627 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03040461 eigenvalues EBANDS = -739.95110665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19819524 eV energy without entropy = -100.22859985 energy(sigma->0) = -100.20833011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8616515E+01 (-0.3073512E+01) number of electron 50.0000058 magnetization augmentation part 2.1193189 magnetization Broyden mixing: rms(total) = 0.11645E+01 rms(broyden)= 0.11641E+01 rms(prec ) = 0.13012E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1770 1.1770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2879.57728192 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.76076176 PAW double counting = 3105.39861184 -3043.81963551 entropy T*S EENTRO = 0.02713990 eigenvalues EBANDS = -633.25162297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.58168013 eV energy without entropy = -91.60882003 energy(sigma->0) = -91.59072676 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8466251E+00 (-0.1856812E+00) number of electron 50.0000058 magnetization augmentation part 2.0292176 magnetization Broyden mixing: rms(total) = 0.48263E+00 rms(broyden)= 0.48256E+00 rms(prec ) = 0.59241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2685 1.1469 1.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2906.82284147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.88559777 PAW double counting = 4737.60239809 -4676.15060724 entropy T*S EENTRO = 0.02672218 eigenvalues EBANDS = -607.15667116 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73505506 eV energy without entropy = -90.76177724 energy(sigma->0) = -90.74396246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4039322E+00 (-0.5656595E-01) number of electron 50.0000057 magnetization augmentation part 2.0523031 magnetization Broyden mixing: rms(total) = 0.16612E+00 rms(broyden)= 0.16611E+00 rms(prec ) = 0.23197E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4678 2.1944 1.1046 1.1046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2922.19831104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.12356300 PAW double counting = 5449.99965054 -5388.55112441 entropy T*S EENTRO = 0.02657928 eigenvalues EBANDS = -592.61182696 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33112283 eV energy without entropy = -90.35770210 energy(sigma->0) = -90.33998259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9598653E-01 (-0.1422628E-01) number of electron 50.0000057 magnetization augmentation part 2.0558811 magnetization Broyden mixing: rms(total) = 0.43959E-01 rms(broyden)= 0.43933E-01 rms(prec ) = 0.91227E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4919 2.3441 1.1172 1.1172 1.3891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2938.60269585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15194444 PAW double counting = 5749.74486292 -5688.35099463 entropy T*S EENTRO = 0.02656658 eigenvalues EBANDS = -577.08516653 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23513630 eV energy without entropy = -90.26170289 energy(sigma->0) = -90.24399183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8157305E-02 (-0.4687460E-02) number of electron 50.0000057 magnetization augmentation part 2.0451497 magnetization Broyden mixing: rms(total) = 0.33191E-01 rms(broyden)= 0.33175E-01 rms(prec ) = 0.58757E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 2.2512 2.2512 0.9066 1.1220 1.1220 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2947.50665958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51621729 PAW double counting = 5782.04742684 -5720.66710978 entropy T*S EENTRO = 0.02626226 eigenvalues EBANDS = -568.52346279 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.22697900 eV energy without entropy = -90.25324125 energy(sigma->0) = -90.23573308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3328922E-02 (-0.6787053E-03) number of electron 50.0000057 magnetization augmentation part 2.0479112 magnetization Broyden mixing: rms(total) = 0.12560E-01 rms(broyden)= 0.12558E-01 rms(prec ) = 0.33846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5589 2.7100 2.1807 1.0561 1.0561 1.1753 1.1753 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2949.15823312 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48602278 PAW double counting = 5731.64422980 -5670.22913659 entropy T*S EENTRO = 0.02730734 eigenvalues EBANDS = -566.88084490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23030792 eV energy without entropy = -90.25761525 energy(sigma->0) = -90.23941036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3069496E-02 (-0.6050819E-03) number of electron 50.0000057 magnetization augmentation part 2.0509411 magnetization Broyden mixing: rms(total) = 0.12971E-01 rms(broyden)= 0.12964E-01 rms(prec ) = 0.24213E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5444 2.6892 2.6892 0.9575 1.1652 1.1652 1.0722 1.0722 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2951.93770044 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55983356 PAW double counting = 5727.25030750 -5665.82186142 entropy T*S EENTRO = 0.02771842 eigenvalues EBANDS = -564.19202180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23337741 eV energy without entropy = -90.26109584 energy(sigma->0) = -90.24261689 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.3740096E-02 (-0.2100934E-03) number of electron 50.0000057 magnetization augmentation part 2.0491048 magnetization Broyden mixing: rms(total) = 0.87513E-02 rms(broyden)= 0.87476E-02 rms(prec ) = 0.15921E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6779 3.6375 2.5448 2.1030 0.9172 1.0756 1.0756 1.0348 1.0348 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2953.04495123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55290154 PAW double counting = 5712.69968548 -5651.26813151 entropy T*S EENTRO = 0.02704905 eigenvalues EBANDS = -563.08401761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23711751 eV energy without entropy = -90.26416656 energy(sigma->0) = -90.24613386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3086049E-02 (-0.1132170E-03) number of electron 50.0000057 magnetization augmentation part 2.0485636 magnetization Broyden mixing: rms(total) = 0.64528E-02 rms(broyden)= 0.64515E-02 rms(prec ) = 0.10098E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7022 4.4135 2.5736 2.2624 1.1490 1.1490 1.0001 0.9319 0.9200 0.9200 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2954.43979212 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58832597 PAW double counting = 5722.66139608 -5661.22890806 entropy T*S EENTRO = 0.02706353 eigenvalues EBANDS = -561.72863574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24020356 eV energy without entropy = -90.26726710 energy(sigma->0) = -90.24922474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2195793E-02 (-0.4827706E-04) number of electron 50.0000057 magnetization augmentation part 2.0485258 magnetization Broyden mixing: rms(total) = 0.29821E-02 rms(broyden)= 0.29800E-02 rms(prec ) = 0.54734E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7647 5.1044 2.6250 2.1788 1.3888 1.1905 1.1905 0.9246 1.0401 1.0019 1.0019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2954.78747081 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59187955 PAW double counting = 5722.30641751 -5660.87532237 entropy T*S EENTRO = 0.02731544 eigenvalues EBANDS = -561.38556544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24239935 eV energy without entropy = -90.26971479 energy(sigma->0) = -90.25150450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1999435E-02 (-0.4329280E-04) number of electron 50.0000057 magnetization augmentation part 2.0498027 magnetization Broyden mixing: rms(total) = 0.29321E-02 rms(broyden)= 0.29299E-02 rms(prec ) = 0.42536E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8372 5.8167 2.8104 2.6048 1.5576 1.1550 1.1550 1.2250 0.9157 1.0123 0.9785 0.9785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2954.75033998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57814270 PAW double counting = 5720.75295537 -5659.31920845 entropy T*S EENTRO = 0.02750821 eigenvalues EBANDS = -561.41380342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24439879 eV energy without entropy = -90.27190700 energy(sigma->0) = -90.25356819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.7159793E-03 (-0.1029860E-04) number of electron 50.0000057 magnetization augmentation part 2.0492493 magnetization Broyden mixing: rms(total) = 0.22275E-02 rms(broyden)= 0.22272E-02 rms(prec ) = 0.29392E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8387 6.2434 2.8442 2.4092 1.9379 1.2939 1.2939 1.0231 1.0231 1.1301 1.1301 0.9023 0.8335 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2954.93316476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58499635 PAW double counting = 5724.02684034 -5662.59528309 entropy T*S EENTRO = 0.02747042 eigenvalues EBANDS = -561.23632079 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24511477 eV energy without entropy = -90.27258519 energy(sigma->0) = -90.25427157 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3901990E-03 (-0.9579628E-05) number of electron 50.0000057 magnetization augmentation part 2.0490797 magnetization Broyden mixing: rms(total) = 0.92352E-03 rms(broyden)= 0.92213E-03 rms(prec ) = 0.13523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8897 6.8641 3.6095 2.5405 2.1831 1.0548 1.0548 1.1804 1.1804 1.1365 0.9139 0.9139 0.9672 0.9672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2954.86996085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58054945 PAW double counting = 5723.61515413 -5662.18330610 entropy T*S EENTRO = 0.02737654 eigenvalues EBANDS = -561.29566490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24550497 eV energy without entropy = -90.27288150 energy(sigma->0) = -90.25463048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1431065E-03 (-0.1398791E-05) number of electron 50.0000057 magnetization augmentation part 2.0491707 magnetization Broyden mixing: rms(total) = 0.58205E-03 rms(broyden)= 0.58181E-03 rms(prec ) = 0.82532E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9149 7.3045 3.7414 2.4469 2.4469 1.5146 1.1549 1.1549 1.0133 1.0133 1.0943 1.0943 0.9772 0.9262 0.9262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2954.83715769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57840767 PAW double counting = 5723.51891136 -5662.08667643 entropy T*S EENTRO = 0.02740036 eigenvalues EBANDS = -561.32688011 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24564807 eV energy without entropy = -90.27304843 energy(sigma->0) = -90.25478153 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 506 total energy-change (2. order) :-0.9479504E-04 (-0.2187481E-05) number of electron 50.0000057 magnetization augmentation part 2.0492591 magnetization Broyden mixing: rms(total) = 0.58014E-03 rms(broyden)= 0.57961E-03 rms(prec ) = 0.76023E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9538 7.5425 4.3324 2.5877 2.5877 1.8064 1.0563 1.0563 0.9718 0.9718 1.1904 1.1904 1.2104 1.0196 0.8913 0.8913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2954.82224256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57804132 PAW double counting = 5723.66051968 -5662.22805408 entropy T*S EENTRO = 0.02742680 eigenvalues EBANDS = -561.34178080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24574287 eV energy without entropy = -90.27316967 energy(sigma->0) = -90.25488513 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.5189602E-04 (-0.6738968E-06) number of electron 50.0000057 magnetization augmentation part 2.0491624 magnetization Broyden mixing: rms(total) = 0.32113E-03 rms(broyden)= 0.32101E-03 rms(prec ) = 0.41411E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9504 7.7737 4.5518 2.6949 2.5313 2.0622 1.5843 1.0735 1.0735 1.0002 1.0002 1.1352 1.1352 0.9737 0.9299 0.9299 0.7562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2954.83582154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57904690 PAW double counting = 5723.70169708 -5662.26964155 entropy T*S EENTRO = 0.02742698 eigenvalues EBANDS = -561.32884939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24579476 eV energy without entropy = -90.27322174 energy(sigma->0) = -90.25493709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1371096E-04 (-0.4639828E-06) number of electron 50.0000057 magnetization augmentation part 2.0490974 magnetization Broyden mixing: rms(total) = 0.21847E-03 rms(broyden)= 0.21817E-03 rms(prec ) = 0.28210E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9309 7.7880 4.7677 2.7970 2.6602 2.0767 1.6840 1.0407 1.0407 0.9991 0.9991 1.1347 1.1347 0.9804 0.9804 0.9547 0.8938 0.8938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2954.84062460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57931224 PAW double counting = 5723.53240388 -5662.10039330 entropy T*S EENTRO = 0.02742782 eigenvalues EBANDS = -561.32428128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24580847 eV energy without entropy = -90.27323629 energy(sigma->0) = -90.25495108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.5452189E-05 (-0.1586044E-06) number of electron 50.0000057 magnetization augmentation part 2.0490974 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.24519557 -Hartree energ DENC = -2954.83058053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57871016 PAW double counting = 5723.25119054 -5661.81898663 entropy T*S EENTRO = 0.02742983 eigenvalues EBANDS = -561.33392407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24581393 eV energy without entropy = -90.27324376 energy(sigma->0) = -90.25495720 -------------------------------------------------------------------------------------------------------- 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 -79.6789 2 -79.5356 3 -79.7264 4 -79.6698 5 -93.1763 6 -93.0545 7 -93.0454 8 -92.4771 9 -39.7208 10 -39.7026 11 -39.6538 12 -39.6337 13 -39.5643 14 -39.5878 15 -39.3920 16 -39.2913 17 -39.4879 18 -44.2190 E-fermi : -5.7030 XC(G=0): -2.6333 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3078 2.00000 2 -24.0081 2.00000 3 -23.6246 2.00000 4 -23.3144 2.00000 5 -14.0865 2.00000 6 -13.4202 2.00000 7 -12.5578 2.00000 8 -11.4978 2.00000 9 -10.4229 2.00000 10 -10.0248 2.00000 11 -9.4433 2.00000 12 -9.3158 2.00000 13 -8.8755 2.00000 14 -8.6847 2.00000 15 -8.4241 2.00000 16 -8.1816 2.00000 17 -7.8348 2.00000 18 -7.3409 2.00000 19 -7.1709 2.00000 20 -7.0323 2.00000 21 -6.8419 2.00000 22 -6.2661 2.00050 23 -6.1228 2.01145 24 -6.0066 2.05365 25 -5.8459 1.92983 26 0.0080 0.00000 27 0.2024 0.00000 28 0.4454 0.00000 29 0.6288 0.00000 30 0.8894 0.00000 31 1.2686 0.00000 32 1.3517 0.00000 33 1.4494 0.00000 34 1.5901 0.00000 35 1.7293 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3082 2.00000 2 -24.0086 2.00000 3 -23.6251 2.00000 4 -23.3150 2.00000 5 -14.0868 2.00000 6 -13.4205 2.00000 7 -12.5582 2.00000 8 -11.4984 2.00000 9 -10.4218 2.00000 10 -10.0258 2.00000 11 -9.4450 2.00000 12 -9.3165 2.00000 13 -8.8750 2.00000 14 -8.6845 2.00000 15 -8.4245 2.00000 16 -8.1822 2.00000 17 -7.8356 2.00000 18 -7.3417 2.00000 19 -7.1721 2.00000 20 -7.0348 2.00000 21 -6.8429 2.00000 22 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-.127E+02 0.360E+02 0.309E+02 0.221E-02 -.174E-02 0.754E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68407 2.31461 4.80137 -0.050078 0.005712 0.054437 5.30724 4.76097 3.86883 -0.027182 -0.132435 -0.008657 3.29608 3.71195 6.65565 -0.025119 -0.087971 0.009803 3.15523 6.19607 5.84100 -0.071260 -0.715613 0.174578 3.30553 2.38024 5.69288 -0.063415 0.058068 0.097914 5.90869 3.31438 4.34247 -0.088618 0.189491 -0.056287 2.72439 5.18371 7.08294 0.031144 0.215483 -0.110178 5.27962 6.40783 3.89560 0.015076 0.184444 -0.073244 3.28175 1.19913 6.59752 0.001699 -0.053910 -0.067599 2.12750 2.40165 4.77354 0.069408 -0.005719 0.046954 6.58267 2.67033 3.18973 0.037787 -0.044125 -0.031233 6.83440 3.51942 5.49119 0.035936 -0.013752 0.026809 1.23929 5.14770 7.20483 0.006355 -0.058182 0.063057 3.38326 5.60915 8.34841 -0.043804 -0.073238 0.035647 3.90218 6.94189 3.72802 0.118239 -0.013323 -0.148263 6.07175 6.89940 2.74033 0.207179 0.010837 -0.134174 5.91962 6.91672 5.14898 -0.054301 0.005789 -0.026127 3.09759 7.15000 5.90728 -0.099048 0.528444 0.146562 ----------------------------------------------------------------------------------- total drift: 0.013565 -0.010296 -0.007315 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2458139269 eV energy without entropy= -90.2732437608 energy(sigma->0) = -90.25495720 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.968 0.005 4.212 2 1.232 2.979 0.005 4.215 3 1.233 2.982 0.004 4.219 4 1.243 2.962 0.010 4.215 5 0.671 0.954 0.306 1.931 6 0.671 0.959 0.308 1.939 7 0.672 0.960 0.301 1.933 8 0.686 0.976 0.207 1.869 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.153 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 0.152 0.001 0.000 0.153 16 0.153 0.001 0.000 0.153 17 0.150 0.001 0.000 0.151 18 0.157 0.006 0.000 0.163 -------------------------------------------------- tot 9.17 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 162.589 User time (sec): 161.669 System time (sec): 0.920 Elapsed time (sec): 162.772 Maximum memory used (kb): 890676. Average memory used (kb): N/A Minor page faults: 177188 Major page faults: 0 Voluntary context switches: 2714