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 03:31:49 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 0.460 0.256 0.492- 5 1.64 6 1.64 2 0.525 0.490 0.377- 6 1.64 8 1.66 3 0.311 0.351 0.699- 7 1.63 5 1.65 4 0.326 0.605 0.608- 18 0.98 7 1.67 5 0.326 0.234 0.583- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.582 0.347 0.432- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.264 0.505 0.727- 14 1.48 13 1.49 3 1.63 4 1.67 8 0.554 0.653 0.368- 15 1.49 16 1.51 17 1.52 2 1.66 9 0.337 0.102 0.649- 5 1.49 10 0.208 0.240 0.491- 5 1.49 11 0.642 0.274 0.319- 6 1.48 12 0.683 0.374 0.538- 6 1.49 13 0.115 0.518 0.725- 7 1.49 14 0.323 0.542 0.857- 7 1.48 15 0.425 0.718 0.332- 8 1.49 16 0.657 0.680 0.262- 8 1.51 17 0.608 0.710 0.498- 8 1.52 18 0.265 0.673 0.574- 4 0.98 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) 0.460352350 0.255669040 0.492286480 0.524701710 0.490408230 0.377049180 0.311298640 0.350909850 0.698548010 0.325973580 0.604717290 0.608311640 0.325638180 0.234317530 0.582504810 0.581854160 0.347390220 0.432325790 0.264048700 0.504719380 0.726516020 0.553885520 0.653486430 0.368067860 0.336505800 0.101727170 0.649482860 0.207948910 0.239611330 0.490995300 0.642101710 0.274183610 0.319005260 0.682895910 0.373756360 0.538376420 0.115484920 0.518329820 0.724908650 0.322861090 0.541982830 0.857029260 0.424726590 0.718007790 0.332296960 0.657205370 0.679749330 0.261679780 0.607948570 0.710423400 0.497863150 0.264654470 0.673128430 0.573810390 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) 0.46035235 0.25566904 0.49228648 0.52470171 0.49040823 0.37704918 0.31129864 0.35090985 0.69854801 0.32597358 0.60471729 0.60831164 0.32563818 0.23431753 0.58250481 0.58185416 0.34739022 0.43232579 0.26404870 0.50471938 0.72651602 0.55388552 0.65348643 0.36806786 0.33650580 0.10172717 0.64948286 0.20794891 0.23961133 0.49099530 0.64210171 0.27418361 0.31900526 0.68289591 0.37375636 0.53837642 0.11548492 0.51832982 0.72490865 0.32286109 0.54198283 0.85702926 0.42472659 0.71800779 0.33229696 0.65720537 0.67974933 0.26167978 0.60794857 0.71042340 0.49786315 0.26465447 0.67312843 0.57381039 position of ions in cartesian coordinates (Angst): 4.60352350 2.55669040 4.92286480 5.24701710 4.90408230 3.77049180 3.11298640 3.50909850 6.98548010 3.25973580 6.04717290 6.08311640 3.25638180 2.34317530 5.82504810 5.81854160 3.47390220 4.32325790 2.64048700 5.04719380 7.26516020 5.53885520 6.53486430 3.68067860 3.36505800 1.01727170 6.49482860 2.07948910 2.39611330 4.90995300 6.42101710 2.74183610 3.19005260 6.82895910 3.73756360 5.38376420 1.15484920 5.18329820 7.24908650 3.22861090 5.41982830 8.57029260 4.24726590 7.18007790 3.32296960 6.57205370 6.79749330 2.61679780 6.07948570 7.10423400 4.97863150 2.64654470 6.73128430 5.73810390 -------------------------------------------------------------------------------------------------------- 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 1342 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3644164E+03 (-0.1431619E+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 = 903.00159248 -Hartree energ DENC = -2698.59802408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79694201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00550872 eigenvalues EBANDS = -272.50343534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.41638435 eV energy without entropy = 364.42189306 energy(sigma->0) = 364.41822059 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3639686E+03 (-0.3536403E+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 = 903.00159248 -Hartree energ DENC = -2698.59802408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79694201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00273413 eigenvalues EBANDS = -636.48026397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.44779856 eV energy without entropy = 0.44506443 energy(sigma->0) = 0.44688718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9648454E+02 (-0.9617924E+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 = 903.00159248 -Hartree energ DENC = -2698.59802408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79694201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02730154 eigenvalues EBANDS = -732.98936751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03673757 eV energy without entropy = -96.06403912 energy(sigma->0) = -96.04583809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4124171E+01 (-0.4114453E+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 = 903.00159248 -Hartree energ DENC = -2698.59802408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79694201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03204846 eigenvalues EBANDS = -737.11828582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16090896 eV energy without entropy = -100.19295742 energy(sigma->0) = -100.17159178 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8126359E-01 (-0.8122713E-01) number of electron 50.0000016 magnetization augmentation part 2.6659257 magnetization Broyden mixing: rms(total) = 0.22156E+01 rms(broyden)= 0.22146E+01 rms(prec ) = 0.27267E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2698.59802408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79694201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03170303 eigenvalues EBANDS = -737.19920398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24217255 eV energy without entropy = -100.27387558 energy(sigma->0) = -100.25274022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8563141E+01 (-0.3067343E+01) number of electron 50.0000012 magnetization augmentation part 2.1026426 magnetization Broyden mixing: rms(total) = 0.11619E+01 rms(broyden)= 0.11615E+01 rms(prec ) = 0.12980E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1682 1.1682 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2801.66217012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.50940175 PAW double counting = 3097.37141355 -3035.77224225 entropy T*S EENTRO = 0.02749731 eigenvalues EBANDS = -630.78967595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67903203 eV energy without entropy = -91.70652935 energy(sigma->0) = -91.68819780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8358795E+00 (-0.1798379E+00) number of electron 50.0000012 magnetization augmentation part 2.0190418 magnetization Broyden mixing: rms(total) = 0.48210E+00 rms(broyden)= 0.48203E+00 rms(prec ) = 0.59160E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2669 1.1308 1.4030 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2828.11932401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.58982586 PAW double counting = 4700.82191492 -4639.32555987 entropy T*S EENTRO = 0.02753114 eigenvalues EBANDS = -605.47428425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84315254 eV energy without entropy = -90.87068368 energy(sigma->0) = -90.85232959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3982263E+00 (-0.5633554E-01) number of electron 50.0000012 magnetization augmentation part 2.0413657 magnetization Broyden mixing: rms(total) = 0.16825E+00 rms(broyden)= 0.16823E+00 rms(prec ) = 0.23457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4544 2.1740 1.0946 1.0946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2843.92375146 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.85455709 PAW double counting = 5419.62949334 -5358.13930307 entropy T*S EENTRO = 0.02712551 eigenvalues EBANDS = -590.52979130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44492621 eV energy without entropy = -90.47205172 energy(sigma->0) = -90.45396804 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9459736E-01 (-0.1201377E-01) number of electron 50.0000012 magnetization augmentation part 2.0450450 magnetization Broyden mixing: rms(total) = 0.46423E-01 rms(broyden)= 0.46398E-01 rms(prec ) = 0.95006E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4001 2.3007 1.1533 1.1533 0.9933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2859.52940672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.83427423 PAW double counting = 5715.03397314 -5653.59706313 entropy T*S EENTRO = 0.02526292 eigenvalues EBANDS = -575.75411297 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35032885 eV energy without entropy = -90.37559177 energy(sigma->0) = -90.35874982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8930045E-02 (-0.4104308E-02) number of electron 50.0000012 magnetization augmentation part 2.0371109 magnetization Broyden mixing: rms(total) = 0.34947E-01 rms(broyden)= 0.34931E-01 rms(prec ) = 0.67737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3563 2.2197 1.5674 0.8956 1.0494 1.0494 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2866.10662901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12648447 PAW double counting = 5750.97746785 -5689.55353639 entropy T*S EENTRO = 0.02579740 eigenvalues EBANDS = -569.44772679 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34139880 eV energy without entropy = -90.36719620 energy(sigma->0) = -90.34999793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1915361E-02 (-0.8321082E-03) number of electron 50.0000012 magnetization augmentation part 2.0386677 magnetization Broyden mixing: rms(total) = 0.16989E-01 rms(broyden)= 0.16972E-01 rms(prec ) = 0.44747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4630 2.4849 2.3758 1.0629 1.0629 0.8957 0.8957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2868.69453246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15866452 PAW double counting = 5717.27436385 -5655.82525843 entropy T*S EENTRO = 0.02695972 eigenvalues EBANDS = -566.92025504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34331416 eV energy without entropy = -90.37027388 energy(sigma->0) = -90.35230073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.2174225E-02 (-0.5023507E-03) number of electron 50.0000012 magnetization augmentation part 2.0383398 magnetization Broyden mixing: rms(total) = 0.12634E-01 rms(broyden)= 0.12633E-01 rms(prec ) = 0.27185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5448 2.9540 2.6128 1.1784 1.1784 0.9900 0.9502 0.9502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2872.78808022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27587603 PAW double counting = 5709.20507168 -5647.74116710 entropy T*S EENTRO = 0.02681887 eigenvalues EBANDS = -562.96075132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34548839 eV energy without entropy = -90.37230725 energy(sigma->0) = -90.35442801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 684 total energy-change (2. order) :-0.4718371E-02 (-0.4068721E-03) number of electron 50.0000012 magnetization augmentation part 2.0381904 magnetization Broyden mixing: rms(total) = 0.92302E-02 rms(broyden)= 0.92215E-02 rms(prec ) = 0.16181E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6340 3.2914 2.5820 2.2234 1.1158 1.1158 0.9097 0.9171 0.9171 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2874.77489911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28690616 PAW double counting = 5689.83168291 -5628.35669865 entropy T*S EENTRO = 0.02656237 eigenvalues EBANDS = -561.00050411 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35020676 eV energy without entropy = -90.37676913 energy(sigma->0) = -90.35906088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.5032861E-02 (-0.1076846E-03) number of electron 50.0000012 magnetization augmentation part 2.0372149 magnetization Broyden mixing: rms(total) = 0.51709E-02 rms(broyden)= 0.51701E-02 rms(prec ) = 0.83022E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7100 4.3512 2.5968 2.2398 1.1579 1.1579 1.0479 0.9558 0.9413 0.9413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2875.90770170 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31376315 PAW double counting = 5697.74742219 -5636.27290711 entropy T*S EENTRO = 0.02666030 eigenvalues EBANDS = -559.89922012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35523962 eV energy without entropy = -90.38189992 energy(sigma->0) = -90.36412639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1336344E-02 (-0.3835896E-04) number of electron 50.0000012 magnetization augmentation part 2.0375113 magnetization Broyden mixing: rms(total) = 0.25678E-02 rms(broyden)= 0.25652E-02 rms(prec ) = 0.51592E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8034 5.4048 2.6332 2.2836 1.3317 1.3317 1.1103 1.1103 0.9317 0.9482 0.9482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2876.15922607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31046369 PAW double counting = 5691.76697612 -5630.29139340 entropy T*S EENTRO = 0.02669580 eigenvalues EBANDS = -559.64683577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35657596 eV energy without entropy = -90.38327176 energy(sigma->0) = -90.36547456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 638 total energy-change (2. order) :-0.1856636E-02 (-0.2065685E-04) number of electron 50.0000012 magnetization augmentation part 2.0377058 magnetization Broyden mixing: rms(total) = 0.12803E-02 rms(broyden)= 0.12797E-02 rms(prec ) = 0.27622E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8333 5.7729 2.8662 2.5159 1.7003 0.9465 0.9465 1.1911 1.1911 0.9123 1.0620 1.0620 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2876.18978172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30076548 PAW double counting = 5692.05805379 -5630.58260544 entropy T*S EENTRO = 0.02668328 eigenvalues EBANDS = -559.60829166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35843260 eV energy without entropy = -90.38511588 energy(sigma->0) = -90.36732703 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.8534364E-03 (-0.6773511E-05) number of electron 50.0000012 magnetization augmentation part 2.0375598 magnetization Broyden mixing: rms(total) = 0.92898E-03 rms(broyden)= 0.92882E-03 rms(prec ) = 0.16523E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9388 6.6704 3.1986 2.4623 2.2952 1.3454 1.3454 0.9482 0.9482 1.1032 1.1032 0.9227 0.9227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2876.25496534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30058738 PAW double counting = 5693.64441599 -5632.16945545 entropy T*S EENTRO = 0.02670251 eigenvalues EBANDS = -559.54331480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35928604 eV energy without entropy = -90.38598855 energy(sigma->0) = -90.36818687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.4437001E-03 (-0.6848372E-05) number of electron 50.0000012 magnetization augmentation part 2.0375881 magnetization Broyden mixing: rms(total) = 0.86520E-03 rms(broyden)= 0.86469E-03 rms(prec ) = 0.12028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8889 6.8874 3.4673 2.5174 2.1147 1.1771 1.1771 1.0883 0.9363 1.0036 0.9511 0.9511 1.1418 1.1418 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2876.22330590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29741414 PAW double counting = 5692.65501297 -5631.17949871 entropy T*S EENTRO = 0.02670275 eigenvalues EBANDS = -559.57279866 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35972974 eV energy without entropy = -90.38643249 energy(sigma->0) = -90.36863065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.7380658E-04 (-0.6618194E-06) number of electron 50.0000012 magnetization augmentation part 2.0376058 magnetization Broyden mixing: rms(total) = 0.35311E-03 rms(broyden)= 0.35293E-03 rms(prec ) = 0.59633E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9716 7.3268 3.9727 2.4908 2.4908 1.3520 1.3520 0.9488 0.9488 1.4034 1.1492 1.1492 1.1255 0.9275 0.9652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2876.20992215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29709347 PAW double counting = 5693.27639546 -5631.80099165 entropy T*S EENTRO = 0.02669060 eigenvalues EBANDS = -559.58581294 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35980354 eV energy without entropy = -90.38649414 energy(sigma->0) = -90.36870041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 484 total energy-change (2. order) :-0.1148704E-03 (-0.2807025E-05) number of electron 50.0000012 magnetization augmentation part 2.0375881 magnetization Broyden mixing: rms(total) = 0.66500E-03 rms(broyden)= 0.66449E-03 rms(prec ) = 0.86936E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9830 7.5959 4.5808 2.7247 2.5605 1.7164 1.0704 1.0704 1.2177 1.2177 1.1163 1.1163 0.9322 0.9322 0.9465 0.9465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2876.19890201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29672767 PAW double counting = 5693.05529705 -5631.57977485 entropy T*S EENTRO = 0.02668723 eigenvalues EBANDS = -559.59669717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35991841 eV energy without entropy = -90.38660564 energy(sigma->0) = -90.36881416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2480278E-04 (-0.4315680E-06) number of electron 50.0000012 magnetization augmentation part 2.0375792 magnetization Broyden mixing: rms(total) = 0.25587E-03 rms(broyden)= 0.25577E-03 rms(prec ) = 0.34048E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9646 7.7462 4.6422 2.6709 2.6709 1.9327 1.1555 1.1555 0.9478 0.9478 1.2774 1.2774 1.1063 1.1063 0.9401 0.9401 0.9158 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2876.19725215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29691169 PAW double counting = 5692.76883972 -5631.29320892 entropy T*S EENTRO = 0.02669361 eigenvalues EBANDS = -559.59867084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35994322 eV energy without entropy = -90.38663682 energy(sigma->0) = -90.36884108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.1449556E-04 (-0.8128822E-06) number of electron 50.0000012 magnetization augmentation part 2.0375938 magnetization Broyden mixing: rms(total) = 0.31557E-03 rms(broyden)= 0.31517E-03 rms(prec ) = 0.40390E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9422 7.7713 4.8177 2.8778 2.5535 2.2454 1.0819 1.0819 0.9468 0.9468 1.2201 1.2201 1.2146 1.2146 0.8990 0.9719 0.9770 0.9770 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2876.19739025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29703392 PAW double counting = 5692.69801747 -5631.22235526 entropy T*S EENTRO = 0.02669602 eigenvalues EBANDS = -559.59870329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35995771 eV energy without entropy = -90.38665373 energy(sigma->0) = -90.36885638 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.5541148E-05 (-0.1665377E-06) number of electron 50.0000012 magnetization augmentation part 2.0375938 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.00159248 -Hartree energ DENC = -2876.20271511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29736386 PAW double counting = 5692.81603949 -5631.34046375 entropy T*S EENTRO = 0.02669565 eigenvalues EBANDS = -559.59362707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35996325 eV energy without entropy = -90.38665891 energy(sigma->0) = -90.36886180 -------------------------------------------------------------------------------------------------------- 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 -79.7181 2 -79.5433 3 -79.6682 4 -79.5217 5 -93.1550 6 -93.0332 7 -92.9166 8 -92.6902 9 -39.7124 10 -39.6582 11 -39.6285 12 -39.6180 13 -39.5485 14 -39.4381 15 -39.6718 16 -39.5123 17 -39.4864 18 -43.7974 E-fermi : -5.7508 XC(G=0): -2.6626 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1805 2.00000 2 -23.9048 2.00000 3 -23.5843 2.00000 4 -23.3153 2.00000 5 -14.0600 2.00000 6 -13.2401 2.00000 7 -12.4355 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-.238E+02 0.250E+02 0.728E+01 0.215E-02 0.665E-03 0.296E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.60352 2.55669 4.92286 0.086018 -0.033309 -0.015371 5.24702 4.90408 3.77049 0.123650 0.263755 -0.037399 3.11299 3.50910 6.98548 0.065458 -0.469012 -0.269114 3.25974 6.04717 6.08312 -0.380657 0.303468 -0.081224 3.25638 2.34318 5.82505 -0.085020 0.138111 0.097225 5.81854 3.47390 4.32326 0.010624 0.128391 0.021058 2.64049 5.04719 7.26516 0.003908 0.497694 -0.054692 5.53886 6.53486 3.68068 0.172035 -0.072607 0.219008 3.36506 1.01727 6.49483 -0.004163 0.091265 0.026768 2.07949 2.39611 4.90995 -0.015430 -0.000590 0.035827 6.42102 2.74184 3.19005 0.034470 -0.144116 -0.115679 6.82896 3.73756 5.38376 0.019545 -0.030952 0.103881 1.15485 5.18330 7.24909 -0.024134 -0.079265 0.034639 3.22861 5.41983 8.57029 -0.008123 -0.013696 0.129424 4.24727 7.18008 3.32297 0.018848 0.087518 -0.020326 6.57205 6.79749 2.61680 -0.179296 -0.039448 0.084017 6.07949 7.10423 4.97863 -0.175895 -0.212875 -0.299620 2.64654 6.73128 5.73810 0.338162 -0.414331 0.141578 ----------------------------------------------------------------------------------- total drift: -0.003789 0.005741 0.011367 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3599632520 eV energy without entropy= -90.3866589065 energy(sigma->0) = -90.36886180 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.983 0.004 4.221 2 1.235 2.968 0.005 4.209 3 1.237 2.973 0.005 4.215 4 1.245 2.938 0.010 4.193 5 0.670 0.954 0.305 1.929 6 0.671 0.965 0.314 1.949 7 0.675 0.964 0.301 1.940 8 0.685 0.962 0.196 1.843 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.154 0.001 0.000 0.154 15 0.151 0.001 0.000 0.152 16 0.149 0.001 0.000 0.150 17 0.147 0.001 0.000 0.148 18 0.151 0.005 0.000 0.157 -------------------------------------------------- tot 9.17 15.72 1.14 26.02 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): 160.807 User time (sec): 159.939 System time (sec): 0.868 Elapsed time (sec): 160.990 Maximum memory used (kb): 892028. Average memory used (kb): N/A Minor page faults: 142739 Major page faults: 0 Voluntary context switches: 4972