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 07:39:28 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 0.463 0.259 0.480- 5 1.64 6 1.64 2 0.556 0.478 0.349- 6 1.64 8 1.65 3 0.322 0.371 0.682- 5 1.64 7 1.65 4 0.271 0.635 0.624- 18 0.97 7 1.65 5 0.327 0.250 0.571- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.596 0.338 0.426- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.253 0.512 0.734- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.540 0.641 0.359- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.331 0.120 0.645- 5 1.49 10 0.209 0.259 0.481- 5 1.49 11 0.664 0.251 0.327- 6 1.48 12 0.683 0.371 0.542- 6 1.49 13 0.107 0.494 0.749- 7 1.49 14 0.321 0.545 0.862- 7 1.49 15 0.406 0.680 0.307- 8 1.49 16 0.649 0.707 0.280- 8 1.49 17 0.553 0.686 0.502- 8 1.50 18 0.359 0.675 0.614- 4 0.97 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) 0.462509730 0.259387170 0.479512230 0.555530450 0.477678400 0.348947500 0.321721650 0.370728090 0.681897390 0.270922330 0.634598710 0.624415950 0.327269210 0.249776420 0.571098890 0.596097590 0.338436140 0.425845550 0.253449720 0.511925220 0.733591230 0.540467600 0.641277600 0.358624380 0.331450730 0.120257040 0.644577410 0.208693330 0.259005460 0.480843950 0.663692670 0.250781960 0.327015060 0.683110040 0.371446920 0.542361250 0.106580410 0.493932110 0.748577840 0.321489290 0.545485100 0.861745230 0.406480510 0.680391420 0.306823370 0.648938140 0.706661660 0.279675890 0.552694580 0.686152590 0.501576430 0.358987920 0.674595730 0.613928340 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) 0.46250973 0.25938717 0.47951223 0.55553045 0.47767840 0.34894750 0.32172165 0.37072809 0.68189739 0.27092233 0.63459871 0.62441595 0.32726921 0.24977642 0.57109889 0.59609759 0.33843614 0.42584555 0.25344972 0.51192522 0.73359123 0.54046760 0.64127760 0.35862438 0.33145073 0.12025704 0.64457741 0.20869333 0.25900546 0.48084395 0.66369267 0.25078196 0.32701506 0.68311004 0.37144692 0.54236125 0.10658041 0.49393211 0.74857784 0.32148929 0.54548510 0.86174523 0.40648051 0.68039142 0.30682337 0.64893814 0.70666166 0.27967589 0.55269458 0.68615259 0.50157643 0.35898792 0.67459573 0.61392834 position of ions in cartesian coordinates (Angst): 4.62509730 2.59387170 4.79512230 5.55530450 4.77678400 3.48947500 3.21721650 3.70728090 6.81897390 2.70922330 6.34598710 6.24415950 3.27269210 2.49776420 5.71098890 5.96097590 3.38436140 4.25845550 2.53449720 5.11925220 7.33591230 5.40467600 6.41277600 3.58624380 3.31450730 1.20257040 6.44577410 2.08693330 2.59005460 4.80843950 6.63692670 2.50781960 3.27015060 6.83110040 3.71446920 5.42361250 1.06580410 4.93932110 7.48577840 3.21489290 5.45485100 8.61745230 4.06480510 6.80391420 3.06823370 6.48938140 7.06661660 2.79675890 5.52694580 6.86152590 5.01576430 3.58987920 6.74595730 6.13928340 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 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 : 624 total energy-change (2. order) : 0.3653318E+03 (-0.1429722E+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 = 832.53848764 -Hartree energ DENC = -2627.46406366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82566990 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00191535 eigenvalues EBANDS = -272.29501361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.33181360 eV energy without entropy = 365.32989825 energy(sigma->0) = 365.33117515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3621060E+03 (-0.3489436E+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 = 832.53848764 -Hartree energ DENC = -2627.46406366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82566990 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00309104 eigenvalues EBANDS = -634.40214691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.22585600 eV energy without entropy = 3.22276496 energy(sigma->0) = 3.22482565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9869543E+02 (-0.9835066E+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 = 832.53848764 -Hartree energ DENC = -2627.46406366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82566990 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02039811 eigenvalues EBANDS = -733.11488512 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.46957514 eV energy without entropy = -95.48997325 energy(sigma->0) = -95.47637451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4745898E+01 (-0.4733616E+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 = 832.53848764 -Hartree energ DENC = -2627.46406366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82566990 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03037525 eigenvalues EBANDS = -737.87076017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21547305 eV energy without entropy = -100.24584830 energy(sigma->0) = -100.22559814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9353673E-01 (-0.9349226E-01) number of electron 50.0000093 magnetization augmentation part 2.6713765 magnetization Broyden mixing: rms(total) = 0.22184E+01 rms(broyden)= 0.22174E+01 rms(prec ) = 0.27287E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2627.46406366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82566990 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02991492 eigenvalues EBANDS = -737.96383656 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30900978 eV energy without entropy = -100.33892470 energy(sigma->0) = -100.31898142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8617398E+01 (-0.3103071E+01) number of electron 50.0000079 magnetization augmentation part 2.1075345 magnetization Broyden mixing: rms(total) = 0.11667E+01 rms(broyden)= 0.11663E+01 rms(prec ) = 0.12987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1653 1.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2730.43310798 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59213285 PAW double counting = 3100.67478232 -3039.08557052 entropy T*S EENTRO = 0.02172190 eigenvalues EBANDS = -631.63520911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69161171 eV energy without entropy = -91.71333361 energy(sigma->0) = -91.69885234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8005751E+00 (-0.1829252E+00) number of electron 50.0000077 magnetization augmentation part 2.0210354 magnetization Broyden mixing: rms(total) = 0.48394E+00 rms(broyden)= 0.48388E+00 rms(prec ) = 0.58930E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2607 1.1419 1.3794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2756.37606582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66880005 PAW double counting = 4716.65234580 -4655.16888166 entropy T*S EENTRO = 0.01955782 eigenvalues EBANDS = -606.86043167 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89103664 eV energy without entropy = -90.91059446 energy(sigma->0) = -90.89755592 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3763459E+00 (-0.5514962E-01) number of electron 50.0000077 magnetization augmentation part 2.0442618 magnetization Broyden mixing: rms(total) = 0.16809E+00 rms(broyden)= 0.16807E+00 rms(prec ) = 0.22763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.2051 1.0999 1.0999 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2771.18637579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90238841 PAW double counting = 5426.27104511 -5364.78797113 entropy T*S EENTRO = 0.01791743 eigenvalues EBANDS = -592.90533356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51469070 eV energy without entropy = -90.53260813 energy(sigma->0) = -90.52066317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8361735E-01 (-0.1341429E-01) number of electron 50.0000077 magnetization augmentation part 2.0474159 magnetization Broyden mixing: rms(total) = 0.42349E-01 rms(broyden)= 0.42327E-01 rms(prec ) = 0.83611E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5356 2.3942 1.1065 1.1065 1.5353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2787.09425722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93548540 PAW double counting = 5735.57669115 -5674.14932198 entropy T*S EENTRO = 0.01711529 eigenvalues EBANDS = -577.89042482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43107335 eV energy without entropy = -90.44818864 energy(sigma->0) = -90.43677844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.4708261E-02 (-0.4690094E-02) number of electron 50.0000077 magnetization augmentation part 2.0362920 magnetization Broyden mixing: rms(total) = 0.31979E-01 rms(broyden)= 0.31965E-01 rms(prec ) = 0.53476E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5497 2.2951 2.2951 0.9159 1.1212 1.1212 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2795.89840543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31117106 PAW double counting = 5772.88706651 -5711.47418567 entropy T*S EENTRO = 0.01673768 eigenvalues EBANDS = -569.44238808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42636509 eV energy without entropy = -90.44310276 energy(sigma->0) = -90.43194431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3903888E-02 (-0.7084583E-03) number of electron 50.0000077 magnetization augmentation part 2.0391309 magnetization Broyden mixing: rms(total) = 0.12930E-01 rms(broyden)= 0.12928E-01 rms(prec ) = 0.31165E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5514 2.6721 1.9371 1.0163 1.2122 1.2354 1.2354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2796.58575368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24648843 PAW double counting = 5717.43848439 -5655.99141583 entropy T*S EENTRO = 0.01638877 eigenvalues EBANDS = -568.72809989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43026897 eV energy without entropy = -90.44665775 energy(sigma->0) = -90.43573190 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3576013E-02 (-0.7152953E-03) number of electron 50.0000077 magnetization augmentation part 2.0437419 magnetization Broyden mixing: rms(total) = 0.13535E-01 rms(broyden)= 0.13525E-01 rms(prec ) = 0.23330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5088 2.6317 2.5692 0.9513 1.1184 1.1184 1.0862 1.0862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2798.94750666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31719132 PAW double counting = 5716.96408384 -5655.50457025 entropy T*S EENTRO = 0.01596409 eigenvalues EBANDS = -566.45264616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43384499 eV energy without entropy = -90.44980908 energy(sigma->0) = -90.43916635 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2388151E-02 (-0.1750180E-03) number of electron 50.0000077 magnetization augmentation part 2.0417763 magnetization Broyden mixing: rms(total) = 0.74616E-02 rms(broyden)= 0.74599E-02 rms(prec ) = 0.14510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6329 3.2553 2.5668 1.9574 0.9265 1.0862 1.0862 1.0923 1.0923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2799.86938738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31210711 PAW double counting = 5701.54930251 -5640.08928640 entropy T*S EENTRO = 0.01596118 eigenvalues EBANDS = -565.52856900 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43623314 eV energy without entropy = -90.45219432 energy(sigma->0) = -90.44155353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3083622E-02 (-0.1383779E-03) number of electron 50.0000077 magnetization augmentation part 2.0404271 magnetization Broyden mixing: rms(total) = 0.63929E-02 rms(broyden)= 0.63897E-02 rms(prec ) = 0.96896E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7091 4.3865 2.4380 2.3956 1.1422 1.1422 1.0622 0.8911 0.9621 0.9621 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2801.25287369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34455875 PAW double counting = 5710.06019828 -5648.60048381 entropy T*S EENTRO = 0.01581739 eigenvalues EBANDS = -564.18017251 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43931676 eV energy without entropy = -90.45513415 energy(sigma->0) = -90.44458922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1812271E-02 (-0.3515138E-04) number of electron 50.0000077 magnetization augmentation part 2.0393725 magnetization Broyden mixing: rms(total) = 0.52724E-02 rms(broyden)= 0.52714E-02 rms(prec ) = 0.75207E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7428 4.9885 2.5670 2.4468 1.0623 1.0623 1.3172 1.0747 1.0747 0.9174 0.9174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2801.79386457 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36026978 PAW double counting = 5714.75416192 -5653.29729242 entropy T*S EENTRO = 0.01571282 eigenvalues EBANDS = -563.65375540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44112903 eV energy without entropy = -90.45684185 energy(sigma->0) = -90.44636664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1412318E-02 (-0.9634229E-04) number of electron 50.0000077 magnetization augmentation part 2.0415635 magnetization Broyden mixing: rms(total) = 0.35271E-02 rms(broyden)= 0.35217E-02 rms(prec ) = 0.49534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8665 6.0784 2.9710 2.5567 1.8373 1.0134 1.0134 1.1143 1.1143 0.9801 0.9801 0.8725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2801.70061993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34458725 PAW double counting = 5708.68345582 -5647.22191230 entropy T*S EENTRO = 0.01566511 eigenvalues EBANDS = -563.73735614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44254135 eV energy without entropy = -90.45820646 energy(sigma->0) = -90.44776305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.7749015E-03 (-0.1309256E-04) number of electron 50.0000077 magnetization augmentation part 2.0415988 magnetization Broyden mixing: rms(total) = 0.31993E-02 rms(broyden)= 0.31991E-02 rms(prec ) = 0.40067E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8692 6.4942 3.0823 2.4282 2.2200 1.0260 1.0260 1.1403 1.1403 0.9954 0.9954 0.9890 0.8931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2801.73991863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34231731 PAW double counting = 5709.48112766 -5648.01986089 entropy T*S EENTRO = 0.01568730 eigenvalues EBANDS = -563.69630784 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44331625 eV energy without entropy = -90.45900355 energy(sigma->0) = -90.44854535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2941433E-03 (-0.9771908E-05) number of electron 50.0000077 magnetization augmentation part 2.0413922 magnetization Broyden mixing: rms(total) = 0.13715E-02 rms(broyden)= 0.13704E-02 rms(prec ) = 0.17794E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9407 6.9580 3.5789 2.4413 2.4413 1.7061 1.0547 1.0547 1.1321 1.1321 0.9837 0.9837 0.8814 0.8814 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2801.70040064 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33917848 PAW double counting = 5710.36098540 -5648.89919969 entropy T*S EENTRO = 0.01568886 eigenvalues EBANDS = -563.73350164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44361039 eV energy without entropy = -90.45929926 energy(sigma->0) = -90.44884002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1674702E-03 (-0.5678783E-05) number of electron 50.0000077 magnetization augmentation part 2.0407872 magnetization Broyden mixing: rms(total) = 0.82085E-03 rms(broyden)= 0.81967E-03 rms(prec ) = 0.10135E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9216 7.1785 3.9380 2.6418 2.2162 1.7928 1.0382 1.0382 1.1180 1.1180 1.0896 1.0896 0.9813 0.8310 0.8310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2801.74814360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34272282 PAW double counting = 5713.26240385 -5651.80155192 entropy T*S EENTRO = 0.01568479 eigenvalues EBANDS = -563.68853264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44377786 eV energy without entropy = -90.45946265 energy(sigma->0) = -90.44900613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3221649E-04 (-0.4304093E-06) number of electron 50.0000077 magnetization augmentation part 2.0407552 magnetization Broyden mixing: rms(total) = 0.91188E-03 rms(broyden)= 0.91178E-03 rms(prec ) = 0.11168E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9563 7.5853 4.1326 2.5609 2.2389 2.2389 1.0704 1.0704 1.1355 1.1355 1.1961 1.1961 1.1571 0.9183 0.8546 0.8546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2801.74957379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34291530 PAW double counting = 5712.99265927 -5651.53197577 entropy T*S EENTRO = 0.01569507 eigenvalues EBANDS = -563.68716899 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44381008 eV energy without entropy = -90.45950515 energy(sigma->0) = -90.44904177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.3757179E-04 (-0.7288975E-06) number of electron 50.0000077 magnetization augmentation part 2.0407663 magnetization Broyden mixing: rms(total) = 0.57009E-03 rms(broyden)= 0.56999E-03 rms(prec ) = 0.72529E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9340 7.6249 4.3455 2.7968 2.7968 2.1222 1.4512 1.0603 1.0603 1.0536 1.0536 1.1089 1.1089 0.9212 0.8401 0.8401 0.7597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2801.73905547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34267717 PAW double counting = 5711.77812596 -5650.31750409 entropy T*S EENTRO = 0.01569613 eigenvalues EBANDS = -563.69742619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44384765 eV energy without entropy = -90.45954378 energy(sigma->0) = -90.44907969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8070227E-05 (-0.6607637E-06) number of electron 50.0000077 magnetization augmentation part 2.0407663 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 832.53848764 -Hartree energ DENC = -2801.72615818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34195096 PAW double counting = 5711.40565105 -5649.94480611 entropy T*S EENTRO = 0.01568824 eigenvalues EBANDS = -563.70982051 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44385572 eV energy without entropy = -90.45954396 energy(sigma->0) = -90.44908514 -------------------------------------------------------------------------------------------------------- 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 -79.6955 2 -79.7378 3 -79.6262 4 -79.6210 5 -93.0892 6 -93.1436 7 -92.9714 8 -92.9043 9 -39.6072 10 -39.5919 11 -39.6901 12 -39.6577 13 -39.6299 14 -39.5847 15 -39.8094 16 -39.8248 17 -39.9483 18 -43.8871 E-fermi : -5.8024 XC(G=0): -2.6606 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1921 2.00000 2 -24.0189 2.00000 3 -23.6763 2.00000 4 -23.3346 2.00000 5 -14.1145 2.00000 6 -13.3800 2.00000 7 -12.6474 2.00000 8 -11.6021 2.00000 9 -10.6031 2.00000 10 -9.7041 2.00000 11 -9.4613 2.00000 12 -9.2553 2.00000 13 -9.0458 2.00000 14 -8.6111 2.00000 15 -8.4501 2.00000 16 -8.2236 2.00000 17 -7.9239 2.00000 18 -7.7460 2.00000 19 -7.1507 2.00000 20 -6.8664 2.00000 21 -6.7435 2.00000 22 -6.5649 2.00000 23 -6.3416 2.00092 24 -6.2205 2.01181 25 -5.9654 1.98743 26 -0.0300 0.00000 27 0.0319 0.00000 28 0.5374 0.00000 29 0.6670 0.00000 30 0.7187 0.00000 31 1.0800 0.00000 32 1.3736 0.00000 33 1.4941 0.00000 34 1.6276 0.00000 35 1.6383 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1927 2.00000 2 -24.0195 2.00000 3 -23.6767 2.00000 4 -23.3351 2.00000 5 -14.1147 2.00000 6 -13.3803 2.00000 7 -12.6480 2.00000 8 -11.6024 2.00000 9 -10.6027 2.00000 10 -9.7038 2.00000 11 -9.4640 2.00000 12 -9.2556 2.00000 13 -9.0455 2.00000 14 -8.6115 2.00000 15 -8.4502 2.00000 16 -8.2232 2.00000 17 -7.9250 2.00000 18 -7.7469 2.00000 19 -7.1529 2.00000 20 -6.8681 2.00000 21 -6.7440 2.00000 22 -6.5660 2.00000 23 -6.3446 2.00086 24 -6.2144 2.01312 25 -5.9711 2.00057 26 0.0135 0.00000 27 0.1095 0.00000 28 0.5802 0.00000 29 0.6734 0.00000 30 0.7813 0.00000 31 0.9361 0.00000 32 1.2220 0.00000 33 1.4244 0.00000 34 1.6349 0.00000 35 1.6819 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.274E+02 0.160E+03 0.557E+02 0.281E+02 -.174E+03 -.635E+02 -.497E+00 0.138E+02 0.766E+01 -.373E-03 -.948E-03 0.237E-03 -.511E+02 -.338E+02 0.143E+03 0.462E+02 0.284E+02 -.160E+03 0.493E+01 0.543E+01 0.174E+02 0.631E-03 0.278E-03 -.135E-02 0.140E+02 0.613E+02 -.140E+03 -.205E+01 -.646E+02 0.152E+03 -.119E+02 0.339E+01 -.122E+02 -.378E-04 -.315E-03 0.357E-03 0.101E+03 -.161E+03 0.313E+02 -.134E+03 0.169E+03 -.484E+02 0.331E+02 -.783E+01 0.171E+02 -.154E-02 0.977E-03 -.335E-04 0.105E+03 0.136E+03 0.136E+01 -.108E+03 -.138E+03 -.164E+01 0.269E+01 0.226E+01 0.314E+00 -.384E-03 -.482E-03 0.266E-03 -.155E+03 0.670E+02 0.155E+02 0.159E+03 -.679E+02 -.149E+02 -.385E+01 0.786E+00 -.581E+00 0.362E-03 0.165E-03 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(eV) --------------------------------------------------- free energy TOTEN = -90.4438557225 eV energy without entropy= -90.4595439613 energy(sigma->0) = -90.44908514 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.980 0.004 4.219 2 1.234 2.974 0.005 4.213 3 1.236 2.973 0.005 4.213 4 1.246 2.944 0.010 4.200 5 0.670 0.957 0.310 1.937 6 0.670 0.956 0.308 1.934 7 0.675 0.959 0.298 1.932 8 0.687 0.976 0.204 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.15 26.04 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 159.974 User time (sec): 159.102 System time (sec): 0.872 Elapsed time (sec): 160.117 Maximum memory used (kb): 889336. Average memory used (kb): N/A Minor page faults: 170377 Major page faults: 0 Voluntary context switches: 3233