vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 09:00:39 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.471 0.246 0.491- 5 1.63 6 1.64 2 0.581 0.488 0.515- 6 1.64 8 1.65 3 0.267 0.353 0.636- 5 1.64 7 1.64 4 0.328 0.578 0.508- 7 1.65 8 1.76 5 0.326 0.219 0.562- 10 1.48 9 1.49 1 1.63 3 1.64 6 0.608 0.333 0.468- 12 1.49 11 1.49 1 1.64 2 1.64 7 0.278 0.517 0.654- 14 1.49 13 1.51 3 1.64 4 1.65 8 0.493 0.613 0.457- 16 1.49 17 1.52 2 1.65 4 1.76 9 0.339 0.115 0.668- 5 1.49 10 0.234 0.180 0.453- 5 1.48 11 0.643 0.334 0.323- 6 1.49 12 0.717 0.279 0.554- 6 1.49 13 0.145 0.557 0.711- 7 1.51 14 0.383 0.566 0.749- 7 1.49 15 0.395 0.797 0.509- 16 0.475 0.620 0.309- 8 1.49 17 0.596 0.723 0.481- 8 1.52 18 0.332 0.755 0.485- 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) 0.470924550 0.246365700 0.490933650 0.581291950 0.487565700 0.514991310 0.267336570 0.353332290 0.636419380 0.328092270 0.577545730 0.507984970 0.326092390 0.219373720 0.561589090 0.608188010 0.332609120 0.468093370 0.278496920 0.516525410 0.653568100 0.492678720 0.613351990 0.456597370 0.339091830 0.115436660 0.667632160 0.233853680 0.179647920 0.452572100 0.642881500 0.334023010 0.323076530 0.716955840 0.278927610 0.554158190 0.144509500 0.557082530 0.711288370 0.382514380 0.566246090 0.748682380 0.394905070 0.796670770 0.508946820 0.475213230 0.620296030 0.308733990 0.595526230 0.722750830 0.480625910 0.331533380 0.754766990 0.485164580 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) 0.47092455 0.24636570 0.49093365 0.58129195 0.48756570 0.51499131 0.26733657 0.35333229 0.63641938 0.32809227 0.57754573 0.50798497 0.32609239 0.21937372 0.56158909 0.60818801 0.33260912 0.46809337 0.27849692 0.51652541 0.65356810 0.49267872 0.61335199 0.45659737 0.33909183 0.11543666 0.66763216 0.23385368 0.17964792 0.45257210 0.64288150 0.33402301 0.32307653 0.71695584 0.27892761 0.55415819 0.14450950 0.55708253 0.71128837 0.38251438 0.56624609 0.74868238 0.39490507 0.79667077 0.50894682 0.47521323 0.62029603 0.30873399 0.59552623 0.72275083 0.48062591 0.33153338 0.75476699 0.48516458 position of ions in cartesian coordinates (Angst): 4.70924550 2.46365700 4.90933650 5.81291950 4.87565700 5.14991310 2.67336570 3.53332290 6.36419380 3.28092270 5.77545730 5.07984970 3.26092390 2.19373720 5.61589090 6.08188010 3.32609120 4.68093370 2.78496920 5.16525410 6.53568100 4.92678720 6.13351990 4.56597370 3.39091830 1.15436660 6.67632160 2.33853680 1.79647920 4.52572100 6.42881500 3.34023010 3.23076530 7.16955840 2.78927610 5.54158190 1.44509500 5.57082530 7.11288370 3.82514380 5.66246090 7.48682380 3.94905070 7.96670770 5.08946820 4.75213230 6.20296030 3.08733990 5.95526230 7.22750830 4.80625910 3.31533380 7.54766990 4.85164580 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4059 (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) : 0.3735720E+03 (-0.1431418E+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 = 1170.90969208 -Hartree energ DENC = -2964.07633367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53229646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00364635 eigenvalues EBANDS = -266.52216835 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 373.57195087 eV energy without entropy = 373.56830452 energy(sigma->0) = 373.57073542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3674711E+03 (-0.3547762E+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 = 1170.90969208 -Hartree energ DENC = -2964.07633367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53229646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00409750 eigenvalues EBANDS = -633.99370787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6.10086250 eV energy without entropy = 6.09676500 energy(sigma->0) = 6.09949666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1009907E+03 (-0.1005834E+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 = 1170.90969208 -Hartree energ DENC = -2964.07633367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53229646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02402805 eigenvalues EBANDS = -735.00430292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.88980200 eV energy without entropy = -94.91383005 energy(sigma->0) = -94.89781135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.4659627E+01 (-0.4644772E+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 = 1170.90969208 -Hartree energ DENC = -2964.07633367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53229646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03363283 eigenvalues EBANDS = -739.67353483 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.54942913 eV energy without entropy = -99.58306196 energy(sigma->0) = -99.56064007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.9547582E-01 (-0.9543141E-01) number of electron 49.9999970 magnetization augmentation part 2.6798768 magnetization Broyden mixing: rms(total) = 0.22330E+01 rms(broyden)= 0.22321E+01 rms(prec ) = 0.27349E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -2964.07633367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53229646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03339830 eigenvalues EBANDS = -739.76877612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.64490495 eV energy without entropy = -99.67830325 energy(sigma->0) = -99.65603772 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8475459E+01 (-0.2997138E+01) number of electron 49.9999973 magnetization augmentation part 2.1106197 magnetization Broyden mixing: rms(total) = 0.11675E+01 rms(broyden)= 0.11671E+01 rms(prec ) = 0.12975E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1810 1.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3064.92427108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.16901244 PAW double counting = 3110.00795363 -3048.33805253 entropy T*S EENTRO = 0.01511071 eigenvalues EBANDS = -635.64404260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.16944615 eV energy without entropy = -91.18455686 energy(sigma->0) = -91.17448306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.7988317E+00 (-0.1741047E+00) number of electron 49.9999973 magnetization augmentation part 2.0207819 magnetization Broyden mixing: rms(total) = 0.47961E+00 rms(broyden)= 0.47954E+00 rms(prec ) = 0.58472E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2599 1.1224 1.3974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3090.97105890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.21121705 PAW double counting = 4751.93717934 -4690.36737369 entropy T*S EENTRO = 0.01402274 eigenvalues EBANDS = -610.73944430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37061449 eV energy without entropy = -90.38463723 energy(sigma->0) = -90.37528874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3706772E+00 (-0.5460832E-01) number of electron 49.9999974 magnetization augmentation part 2.0442020 magnetization Broyden mixing: rms(total) = 0.16997E+00 rms(broyden)= 0.16996E+00 rms(prec ) = 0.23159E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4638 2.1827 1.1044 1.1044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3106.16948074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40501058 PAW double counting = 5454.49078926 -5392.90666229 entropy T*S EENTRO = 0.01319236 eigenvalues EBANDS = -596.37762970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99993725 eV energy without entropy = -90.01312961 energy(sigma->0) = -90.00433471 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9134822E-01 (-0.1305047E-01) number of electron 49.9999974 magnetization augmentation part 2.0445410 magnetization Broyden mixing: rms(total) = 0.43331E-01 rms(broyden)= 0.43311E-01 rms(prec ) = 0.87365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5078 2.3746 1.0828 1.0828 1.4909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3122.81269709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41885500 PAW double counting = 5751.05295439 -5689.52200104 entropy T*S EENTRO = 0.01314645 eigenvalues EBANDS = -580.60369002 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90858903 eV energy without entropy = -89.92173549 energy(sigma->0) = -89.91297118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 781 total energy-change (2. order) : 0.9631806E-02 (-0.3526025E-02) number of electron 49.9999974 magnetization augmentation part 2.0360706 magnetization Broyden mixing: rms(total) = 0.29148E-01 rms(broyden)= 0.29139E-01 rms(prec ) = 0.55628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6637 2.5080 2.5080 0.9762 1.1632 1.1632 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3131.26562431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75037733 PAW double counting = 5767.58211719 -5706.06173891 entropy T*S EENTRO = 0.01321878 eigenvalues EBANDS = -572.46215058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.89895722 eV energy without entropy = -89.91217600 energy(sigma->0) = -89.90336348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4235614E-02 (-0.1330734E-02) number of electron 49.9999974 magnetization augmentation part 2.0438664 magnetization Broyden mixing: rms(total) = 0.19420E-01 rms(broyden)= 0.19410E-01 rms(prec ) = 0.34708E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5280 2.5989 2.1835 1.0781 1.0781 1.1146 1.1146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3134.15847428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72121236 PAW double counting = 5684.26809126 -5622.70242280 entropy T*S EENTRO = 0.01321033 eigenvalues EBANDS = -569.58965300 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90319284 eV energy without entropy = -89.91640317 energy(sigma->0) = -89.90759628 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.7595636E-03 (-0.3842085E-03) number of electron 49.9999974 magnetization augmentation part 2.0397109 magnetization Broyden mixing: rms(total) = 0.10006E-01 rms(broyden)= 0.10002E-01 rms(prec ) = 0.23150E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5981 2.9103 2.4882 1.3282 1.3282 0.9282 1.1020 1.1020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3136.34104644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81753983 PAW double counting = 5710.63266811 -5649.07664381 entropy T*S EENTRO = 0.01325074 eigenvalues EBANDS = -567.49456409 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90395240 eV energy without entropy = -89.91720314 energy(sigma->0) = -89.90836931 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) :-0.4748449E-02 (-0.3460591E-03) number of electron 49.9999974 magnetization augmentation part 2.0400579 magnetization Broyden mixing: rms(total) = 0.90362E-02 rms(broyden)= 0.90297E-02 rms(prec ) = 0.14981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6048 3.2711 2.2592 2.2592 1.1316 1.1316 0.9454 0.9202 0.9202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3138.26770514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.82501733 PAW double counting = 5699.67800207 -5638.10742729 entropy T*S EENTRO = 0.01327654 eigenvalues EBANDS = -565.59470763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.90870085 eV energy without entropy = -89.92197739 energy(sigma->0) = -89.91312636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1399079E-02 (-0.4596791E-04) number of electron 49.9999974 magnetization augmentation part 2.0401453 magnetization Broyden mixing: rms(total) = 0.53173E-02 rms(broyden)= 0.53167E-02 rms(prec ) = 0.97024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7519 4.5355 2.6334 2.1820 0.9766 0.9766 1.1211 1.1211 1.1107 1.1107 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3138.99649550 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84014428 PAW double counting = 5702.72380428 -5641.15424323 entropy T*S EENTRO = 0.01325440 eigenvalues EBANDS = -564.88140744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91009993 eV energy without entropy = -89.92335433 energy(sigma->0) = -89.91451806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 643 total energy-change (2. order) :-0.3362696E-02 (-0.1151637E-03) number of electron 49.9999974 magnetization augmentation part 2.0391296 magnetization Broyden mixing: rms(total) = 0.40869E-02 rms(broyden)= 0.40814E-02 rms(prec ) = 0.62900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8425 5.6489 2.7809 2.1990 1.6524 0.9355 0.9355 1.0967 1.0967 1.0396 1.0396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3139.69163266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84625465 PAW double counting = 5705.98241644 -5644.41566542 entropy T*S EENTRO = 0.01324392 eigenvalues EBANDS = -564.19292283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91346263 eV energy without entropy = -89.92670655 energy(sigma->0) = -89.91787727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1771970E-02 (-0.2397449E-04) number of electron 49.9999974 magnetization augmentation part 2.0392495 magnetization Broyden mixing: rms(total) = 0.18629E-02 rms(broyden)= 0.18623E-02 rms(prec ) = 0.30191E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8691 6.2447 2.7878 2.5067 1.8308 1.0655 1.0655 1.0844 1.0844 0.8894 1.0003 1.0003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3139.78558380 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84231794 PAW double counting = 5706.26653722 -5644.69947465 entropy T*S EENTRO = 0.01325799 eigenvalues EBANDS = -564.09713257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91523460 eV energy without entropy = -89.92849259 energy(sigma->0) = -89.91965393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9279112E-03 (-0.1685702E-04) number of electron 49.9999974 magnetization augmentation part 2.0393927 magnetization Broyden mixing: rms(total) = 0.15476E-02 rms(broyden)= 0.15460E-02 rms(prec ) = 0.22415E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9593 7.0475 3.3348 2.5676 2.0766 1.0359 1.0359 1.3673 1.1037 1.1037 0.9311 0.9536 0.9536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3139.81514972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.84111433 PAW double counting = 5706.47135050 -5644.90440212 entropy T*S EENTRO = 0.01326184 eigenvalues EBANDS = -564.06718062 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91616251 eV energy without entropy = -89.92942435 energy(sigma->0) = -89.92058312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.4815692E-03 (-0.5080267E-05) number of electron 49.9999974 magnetization augmentation part 2.0396090 magnetization Broyden mixing: rms(total) = 0.12509E-02 rms(broyden)= 0.12506E-02 rms(prec ) = 0.16394E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9692 7.3304 3.8168 2.6626 2.0998 1.6533 1.0501 1.0501 1.0986 1.0986 0.9123 0.9123 0.9574 0.9574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3139.73362676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83604313 PAW double counting = 5704.78466149 -5643.21712695 entropy T*S EENTRO = 0.01326012 eigenvalues EBANDS = -564.14469838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91664408 eV energy without entropy = -89.92990420 energy(sigma->0) = -89.92106412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.1164749E-03 (-0.2005885E-05) number of electron 49.9999974 magnetization augmentation part 2.0396008 magnetization Broyden mixing: rms(total) = 0.46650E-03 rms(broyden)= 0.46577E-03 rms(prec ) = 0.63085E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9725 7.5852 3.9839 2.6817 2.2597 1.6336 1.0755 1.0755 1.1682 1.1682 1.0805 1.0805 0.9584 0.9584 0.9057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3139.73679733 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83645207 PAW double counting = 5705.07695240 -5643.50966816 entropy T*S EENTRO = 0.01325745 eigenvalues EBANDS = -564.14180026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91676055 eV energy without entropy = -89.93001801 energy(sigma->0) = -89.92117970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 422 total energy-change (2. order) :-0.8113870E-04 (-0.1164556E-05) number of electron 49.9999974 magnetization augmentation part 2.0395054 magnetization Broyden mixing: rms(total) = 0.20991E-03 rms(broyden)= 0.20954E-03 rms(prec ) = 0.30622E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9936 7.7857 4.5226 2.7756 2.5534 1.7916 1.0609 1.0609 1.3351 1.1239 1.1239 1.0230 1.0230 0.9284 0.9284 0.8683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3139.73096990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83648976 PAW double counting = 5705.31771815 -5643.75058399 entropy T*S EENTRO = 0.01325670 eigenvalues EBANDS = -564.14759569 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91684169 eV energy without entropy = -89.93009839 energy(sigma->0) = -89.92126059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.2883833E-04 (-0.3698601E-06) number of electron 49.9999974 magnetization augmentation part 2.0394821 magnetization Broyden mixing: rms(total) = 0.29087E-03 rms(broyden)= 0.29083E-03 rms(prec ) = 0.37032E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9948 7.8978 4.6853 2.6909 2.6909 1.9208 1.5717 1.0893 1.0893 1.2013 1.2013 1.0977 1.0977 0.9476 0.9476 0.9173 0.8702 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3139.72299930 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83620088 PAW double counting = 5705.23489475 -5643.66771024 entropy T*S EENTRO = 0.01325632 eigenvalues EBANDS = -564.15535622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91687053 eV energy without entropy = -89.93012685 energy(sigma->0) = -89.92128930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.1038940E-04 (-0.1352510E-06) number of electron 49.9999974 magnetization augmentation part 2.0394897 magnetization Broyden mixing: rms(total) = 0.17373E-03 rms(broyden)= 0.17371E-03 rms(prec ) = 0.22136E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0023 7.9654 5.0124 3.0517 2.6304 2.2127 1.7351 1.0690 1.0690 1.2370 1.2370 1.0774 1.0774 1.0181 1.0181 0.9375 0.8457 0.8457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3139.72343592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83625389 PAW double counting = 5705.16584573 -5643.59858948 entropy T*S EENTRO = 0.01325668 eigenvalues EBANDS = -564.15505509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91688092 eV energy without entropy = -89.93013760 energy(sigma->0) = -89.92129981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 474 total energy-change (2. order) :-0.3773730E-05 (-0.1353132E-06) number of electron 49.9999974 magnetization augmentation part 2.0394897 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1170.90969208 -Hartree energ DENC = -3139.72574946 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83634914 PAW double counting = 5705.11269086 -5643.54542738 entropy T*S EENTRO = 0.01325695 eigenvalues EBANDS = -564.15284808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.91688469 eV energy without entropy = -89.93014164 energy(sigma->0) = -89.92130368 -------------------------------------------------------------------------------------------------------- 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 -79.7196 2 -79.6919 3 -79.6225 4 -79.4941 5 -93.0832 6 -93.1331 7 -93.1189 8 -93.4795 9 -39.6039 10 -39.6141 11 -39.7228 12 -39.7265 13 -39.6641 14 -39.5315 15 -40.6734 16 -39.6689 17 -39.6894 18 -41.0627 E-fermi : -5.6482 XC(G=0): -2.5629 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3059 2.00000 2 -23.7661 2.00000 3 -23.6670 2.00000 4 -23.1026 2.00000 5 -14.1798 2.00000 6 -13.0313 2.00000 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0.455E+01 0.598E+01 0.438E+01 0.812E-04 -.435E-03 -.788E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70925 2.46366 4.90934 0.228434 -0.178264 -0.106244 5.81292 4.87566 5.14991 0.070868 -0.100666 -0.090033 2.67337 3.53332 6.36419 0.076186 0.055919 0.234332 3.28092 5.77546 5.07985 1.126346 -0.339383 -0.146446 3.26092 2.19374 5.61589 -0.141175 0.003528 0.158327 6.08188 3.32609 4.68093 -0.011479 -0.108057 0.081039 2.78497 5.16525 6.53568 0.023123 -0.205875 0.303793 4.92679 6.13352 4.56597 -0.654283 -0.229781 -0.267040 3.39092 1.15437 6.67632 0.035218 -0.035127 -0.101582 2.33854 1.79648 4.52572 -0.117073 -0.059568 0.006431 6.42882 3.34023 3.23077 -0.011380 -0.150289 0.038251 7.16956 2.78928 5.54158 -0.007433 -0.035907 -0.066064 1.44509 5.57083 7.11288 0.292968 0.100986 -0.602916 3.82514 5.66246 7.48682 0.015284 -0.324762 0.187559 3.94905 7.96671 5.08947 -0.808774 0.491995 -0.464310 4.75213 6.20296 3.08734 -0.100809 -0.212369 0.020889 5.95526 7.22751 4.80626 -0.809495 -0.003636 0.542726 3.31533 7.54767 4.85165 0.793475 1.331254 0.271290 ----------------------------------------------------------------------------------- total drift: -0.002289 -0.001419 0.009696 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.9168846927 eV energy without entropy= -89.9301416401 energy(sigma->0) = -89.92130368 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.986 0.004 4.224 2 1.242 2.966 0.006 4.215 3 1.236 2.974 0.005 4.214 4 1.249 2.923 0.006 4.179 5 0.672 0.958 0.311 1.941 6 0.675 0.962 0.310 1.946 7 0.670 0.951 0.298 1.919 8 0.668 0.905 0.266 1.839 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 13 0.148 0.001 0.000 0.149 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.157 16 0.152 0.001 0.000 0.152 17 0.147 0.001 0.000 0.148 18 0.145 0.002 0.000 0.147 -------------------------------------------------- tot 9.15 15.63 1.21 25.99 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): 160.539 User time (sec): 159.627 System time (sec): 0.912 Elapsed time (sec): 160.685 Maximum memory used (kb): 892384. Average memory used (kb): N/A Minor page faults: 181430 Major page faults: 0 Voluntary context switches: 3233