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 10:24:32 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 0.258 0.479- 5 1.64 6 1.64 2 0.548 0.491 0.377- 6 1.64 8 1.65 3 0.308 0.367 0.676- 5 1.64 7 1.65 4 0.287 0.636 0.623- 18 0.96 7 1.65 5 0.326 0.241 0.573- 9 1.49 10 1.50 1 1.64 3 1.64 6 0.592 0.343 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.251 0.514 0.727- 14 1.49 13 1.50 4 1.65 3 1.65 8 0.563 0.654 0.377- 16 1.49 17 1.49 15 1.50 2 1.65 9 0.341 0.116 0.653- 5 1.49 10 0.209 0.233 0.480- 5 1.50 11 0.656 0.267 0.322- 6 1.48 12 0.685 0.357 0.548- 6 1.49 13 0.104 0.500 0.750- 7 1.50 14 0.323 0.551 0.852- 7 1.49 15 0.426 0.716 0.380- 8 1.50 16 0.631 0.699 0.253- 8 1.49 17 0.638 0.698 0.498- 8 1.49 18 0.261 0.633 0.530- 4 0.96 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.459782870 0.258395250 0.479259470 0.548278040 0.490572190 0.377095720 0.307511530 0.366832620 0.676060090 0.287063470 0.635824910 0.622623500 0.326188650 0.241043450 0.572524280 0.592421180 0.342930470 0.432160780 0.251465200 0.513826450 0.727176590 0.563080100 0.654426160 0.377375110 0.340610260 0.116316920 0.653228040 0.208547010 0.233214480 0.479787610 0.655943870 0.266682260 0.321956840 0.684793080 0.356827450 0.548318230 0.104123330 0.499539920 0.749933590 0.323199550 0.551026070 0.852051470 0.426268340 0.715729370 0.380473660 0.631195610 0.698814920 0.253090580 0.638437590 0.697719040 0.498135340 0.261176340 0.632796050 0.529806720 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) 0.45978287 0.25839525 0.47925947 0.54827804 0.49057219 0.37709572 0.30751153 0.36683262 0.67606009 0.28706347 0.63582491 0.62262350 0.32618865 0.24104345 0.57252428 0.59242118 0.34293047 0.43216078 0.25146520 0.51382645 0.72717659 0.56308010 0.65442616 0.37737511 0.34061026 0.11631692 0.65322804 0.20854701 0.23321448 0.47978761 0.65594387 0.26668226 0.32195684 0.68479308 0.35682745 0.54831823 0.10412333 0.49953992 0.74993359 0.32319955 0.55102607 0.85205147 0.42626834 0.71572937 0.38047366 0.63119561 0.69881492 0.25309058 0.63843759 0.69771904 0.49813534 0.26117634 0.63279605 0.52980672 position of ions in cartesian coordinates (Angst): 4.59782870 2.58395250 4.79259470 5.48278040 4.90572190 3.77095720 3.07511530 3.66832620 6.76060090 2.87063470 6.35824910 6.22623500 3.26188650 2.41043450 5.72524280 5.92421180 3.42930470 4.32160780 2.51465200 5.13826450 7.27176590 5.63080100 6.54426160 3.77375110 3.40610260 1.16316920 6.53228040 2.08547010 2.33214480 4.79787610 6.55943870 2.66682260 3.21956840 6.84793080 3.56827450 5.48318230 1.04123330 4.99539920 7.49933590 3.23199550 5.51026070 8.52051470 4.26268340 7.15729370 3.80473660 6.31195610 6.98814920 2.53090580 6.38437590 6.97719040 4.98135340 2.61176340 6.32796050 5.29806720 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1347 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3664751E+03 (-0.1429066E+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 = 845.82871191 -Hartree energ DENC = -2640.25895011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79955032 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00611113 eigenvalues EBANDS = -271.61294001 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.47507896 eV energy without entropy = 366.48119009 energy(sigma->0) = 366.47711601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3655866E+03 (-0.3535009E+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 = 845.82871191 -Hartree energ DENC = -2640.25895011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79955032 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00382140 eigenvalues EBANDS = -637.20949078 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.88846072 eV energy without entropy = 0.88463932 energy(sigma->0) = 0.88718692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9682017E+02 (-0.9651174E+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 = 845.82871191 -Hartree energ DENC = -2640.25895011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79955032 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01954273 eigenvalues EBANDS = -734.04538319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.93171035 eV energy without entropy = -95.95125309 energy(sigma->0) = -95.93822460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4353301E+01 (-0.4344010E+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 = 845.82871191 -Hartree energ DENC = -2640.25895011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79955032 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02495653 eigenvalues EBANDS = -738.40409847 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28501183 eV energy without entropy = -100.30996837 energy(sigma->0) = -100.29333068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8466624E-01 (-0.8463789E-01) number of electron 50.0000077 magnetization augmentation part 2.6828938 magnetization Broyden mixing: rms(total) = 0.22253E+01 rms(broyden)= 0.22242E+01 rms(prec ) = 0.27375E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2640.25895011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.79955032 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02462222 eigenvalues EBANDS = -738.48843039 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36967807 eV energy without entropy = -100.39430029 energy(sigma->0) = -100.37788548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8682724E+01 (-0.3145561E+01) number of electron 50.0000067 magnetization augmentation part 2.1195335 magnetization Broyden mixing: rms(total) = 0.11707E+01 rms(broyden)= 0.11703E+01 rms(prec ) = 0.13045E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1639 1.1639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2743.78867343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58385915 PAW double counting = 3105.67309682 -3044.10007466 entropy T*S EENTRO = 0.02564762 eigenvalues EBANDS = -631.54467219 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68695359 eV energy without entropy = -91.71260121 energy(sigma->0) = -91.69550280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8307022E+00 (-0.1799211E+00) number of electron 50.0000065 magnetization augmentation part 2.0322417 magnetization Broyden mixing: rms(total) = 0.48328E+00 rms(broyden)= 0.48321E+00 rms(prec ) = 0.59064E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2568 1.1349 1.3787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2769.90682639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67426686 PAW double counting = 4726.74660881 -4665.28974149 entropy T*S EENTRO = 0.02556365 eigenvalues EBANDS = -606.56998591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.85625137 eV energy without entropy = -90.88181502 energy(sigma->0) = -90.86477259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3868708E+00 (-0.5495663E-01) number of electron 50.0000066 magnetization augmentation part 2.0531802 magnetization Broyden mixing: rms(total) = 0.17123E+00 rms(broyden)= 0.17121E+00 rms(prec ) = 0.23283E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.2047 1.1001 1.1001 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2785.06881182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92499787 PAW double counting = 5434.41497254 -5372.96455448 entropy T*S EENTRO = 0.02481005 eigenvalues EBANDS = -592.26465785 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46938059 eV energy without entropy = -90.49419064 energy(sigma->0) = -90.47765061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8968675E-01 (-0.1427428E-01) number of electron 50.0000066 magnetization augmentation part 2.0574513 magnetization Broyden mixing: rms(total) = 0.44748E-01 rms(broyden)= 0.44725E-01 rms(prec ) = 0.88122E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4807 2.3191 1.1176 1.1176 1.3686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2801.14297118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96300056 PAW double counting = 5745.74953260 -5684.35350135 entropy T*S EENTRO = 0.02468285 eigenvalues EBANDS = -577.08430043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37969384 eV energy without entropy = -90.40437669 energy(sigma->0) = -90.38792146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6112180E-02 (-0.4401418E-02) number of electron 50.0000065 magnetization augmentation part 2.0468602 magnetization Broyden mixing: rms(total) = 0.32819E-01 rms(broyden)= 0.32802E-01 rms(prec ) = 0.57914E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4703 2.1289 2.1289 0.8894 1.1021 1.1021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2809.15591017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30170803 PAW double counting = 5773.38008764 -5711.99780111 entropy T*S EENTRO = 0.02482230 eigenvalues EBANDS = -569.39035145 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37358166 eV energy without entropy = -90.39840397 energy(sigma->0) = -90.38185576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3024680E-02 (-0.5726507E-03) number of electron 50.0000065 magnetization augmentation part 2.0486039 magnetization Broyden mixing: rms(total) = 0.14547E-01 rms(broyden)= 0.14544E-01 rms(prec ) = 0.36515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 2.6189 2.1297 1.0303 1.0303 1.1430 1.1430 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2810.37876104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28022154 PAW double counting = 5735.20735972 -5673.79735684 entropy T*S EENTRO = 0.02483231 eigenvalues EBANDS = -568.17676514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37660634 eV energy without entropy = -90.40143865 energy(sigma->0) = -90.38488378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3779349E-02 (-0.6682530E-03) number of electron 50.0000066 magnetization augmentation part 2.0522311 magnetization Broyden mixing: rms(total) = 0.12057E-01 rms(broyden)= 0.12048E-01 rms(prec ) = 0.24050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5266 2.6557 2.6557 0.9669 1.1458 1.1458 1.0580 1.0580 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2813.18261388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35656716 PAW double counting = 5728.00053992 -5666.57527395 entropy T*S EENTRO = 0.02471032 eigenvalues EBANDS = -565.46817837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38038569 eV energy without entropy = -90.40509601 energy(sigma->0) = -90.38862246 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.4003754E-02 (-0.1257403E-03) number of electron 50.0000066 magnetization augmentation part 2.0512712 magnetization Broyden mixing: rms(total) = 0.71660E-02 rms(broyden)= 0.71647E-02 rms(prec ) = 0.14494E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6949 3.6783 2.5120 2.1888 0.9361 1.0786 1.0786 1.0436 1.0436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2814.49931958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35868634 PAW double counting = 5710.03590381 -5648.60574292 entropy T*S EENTRO = 0.02470671 eigenvalues EBANDS = -564.16248690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38438944 eV energy without entropy = -90.40909615 energy(sigma->0) = -90.39262501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3519003E-02 (-0.1247844E-03) number of electron 50.0000066 magnetization augmentation part 2.0501062 magnetization Broyden mixing: rms(total) = 0.49828E-02 rms(broyden)= 0.49808E-02 rms(prec ) = 0.82151E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7097 4.3890 2.4532 2.4112 0.9942 0.9942 1.1389 1.1389 0.9935 0.8744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2815.98112817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39597400 PAW double counting = 5721.13695313 -5659.70652544 entropy T*S EENTRO = 0.02465114 eigenvalues EBANDS = -562.72169620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38790845 eV energy without entropy = -90.41255958 energy(sigma->0) = -90.39612549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2011408E-02 (-0.2682258E-04) number of electron 50.0000066 magnetization augmentation part 2.0500020 magnetization Broyden mixing: rms(total) = 0.25673E-02 rms(broyden)= 0.25666E-02 rms(prec ) = 0.47719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8548 5.5209 2.7067 2.2854 1.8193 1.0357 1.0357 1.1185 1.1185 0.9488 0.9587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2816.24536639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39531625 PAW double counting = 5718.98709787 -5657.55772236 entropy T*S EENTRO = 0.02463370 eigenvalues EBANDS = -562.45774202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38991985 eV energy without entropy = -90.41455355 energy(sigma->0) = -90.39813109 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1610332E-02 (-0.4269397E-04) number of electron 50.0000066 magnetization augmentation part 2.0512459 magnetization Broyden mixing: rms(total) = 0.29695E-02 rms(broyden)= 0.29676E-02 rms(prec ) = 0.41192E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8420 5.9382 2.7999 2.5803 1.7375 1.0178 1.0178 1.1004 1.1004 0.9024 1.0338 1.0338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2816.16828379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37990193 PAW double counting = 5715.17723823 -5653.74520588 entropy T*S EENTRO = 0.02463184 eigenvalues EBANDS = -562.52367562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39153019 eV energy without entropy = -90.41616203 energy(sigma->0) = -90.39974080 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4196096E-03 (-0.7435485E-05) number of electron 50.0000066 magnetization augmentation part 2.0507484 magnetization Broyden mixing: rms(total) = 0.16469E-02 rms(broyden)= 0.16465E-02 rms(prec ) = 0.23023E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8336 6.1775 2.7951 2.1795 2.1795 1.2674 1.2674 1.0767 1.0767 1.0903 1.0903 0.8749 0.9280 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2816.29536659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38594302 PAW double counting = 5719.09845836 -5657.66791080 entropy T*S EENTRO = 0.02462662 eigenvalues EBANDS = -562.40156351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39194980 eV energy without entropy = -90.41657642 energy(sigma->0) = -90.40015867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3879639E-03 (-0.1301710E-04) number of electron 50.0000066 magnetization augmentation part 2.0505267 magnetization Broyden mixing: rms(total) = 0.14038E-02 rms(broyden)= 0.14024E-02 rms(prec ) = 0.18758E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8939 6.8789 3.5030 2.5229 2.1465 1.3418 0.9413 0.9413 1.0951 1.0951 1.0634 1.0634 1.0141 1.0141 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2816.23735127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38172714 PAW double counting = 5718.99882206 -5657.56792556 entropy T*S EENTRO = 0.02460590 eigenvalues EBANDS = -562.45607914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39233776 eV energy without entropy = -90.41694366 energy(sigma->0) = -90.40053973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1242114E-03 (-0.1224602E-05) number of electron 50.0000066 magnetization augmentation part 2.0505018 magnetization Broyden mixing: rms(total) = 0.98062E-03 rms(broyden)= 0.98056E-03 rms(prec ) = 0.12774E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9301 7.0713 3.7996 2.4375 2.4375 1.8188 1.1942 1.1942 1.0472 1.0472 1.0930 1.0930 0.9085 0.9085 0.9711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2816.24786154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38214799 PAW double counting = 5719.64156768 -5658.21077905 entropy T*S EENTRO = 0.02460896 eigenvalues EBANDS = -562.44600911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39246197 eV energy without entropy = -90.41707094 energy(sigma->0) = -90.40066496 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.8656851E-04 (-0.3746210E-05) number of electron 50.0000066 magnetization augmentation part 2.0506207 magnetization Broyden mixing: rms(total) = 0.48583E-03 rms(broyden)= 0.48469E-03 rms(prec ) = 0.63978E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8731 7.1764 3.9708 2.4848 2.4848 1.8455 1.1225 1.1225 1.0254 1.0254 1.1031 1.1031 1.0719 0.9352 0.9352 0.6896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2816.22719896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38124605 PAW double counting = 5718.91923419 -5657.48807868 entropy T*S EENTRO = 0.02461453 eigenvalues EBANDS = -562.46622876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39254854 eV energy without entropy = -90.41716307 energy(sigma->0) = -90.40075338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2382040E-04 (-0.3187476E-06) number of electron 50.0000066 magnetization augmentation part 2.0506386 magnetization Broyden mixing: rms(total) = 0.34459E-03 rms(broyden)= 0.34451E-03 rms(prec ) = 0.45146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9498 7.5945 4.5514 2.6627 2.6627 1.9141 1.7021 1.0849 1.0849 1.0345 1.0345 1.0898 1.0898 0.9263 0.9263 0.9188 0.9188 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2816.22791821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38138125 PAW double counting = 5718.83432062 -5657.40323860 entropy T*S EENTRO = 0.02460977 eigenvalues EBANDS = -562.46559030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39257236 eV energy without entropy = -90.41718213 energy(sigma->0) = -90.40077562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 413 total energy-change (2. order) :-0.1881188E-04 (-0.4936835E-06) number of electron 50.0000066 magnetization augmentation part 2.0506381 magnetization Broyden mixing: rms(total) = 0.18340E-03 rms(broyden)= 0.18313E-03 rms(prec ) = 0.24193E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9042 7.7129 4.8080 2.8332 2.4836 1.7560 1.6295 1.0443 1.0443 1.0211 1.0211 1.1085 1.1085 0.9434 0.9434 0.8784 1.0179 1.0179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2816.22804661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38141515 PAW double counting = 5718.74069333 -5657.30968029 entropy T*S EENTRO = 0.02460657 eigenvalues EBANDS = -562.46544242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39259117 eV energy without entropy = -90.41719774 energy(sigma->0) = -90.40079336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2449592E-05 (-0.1057712E-06) number of electron 50.0000066 magnetization augmentation part 2.0506381 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 845.82871191 -Hartree energ DENC = -2816.23023984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38155954 PAW double counting = 5718.87798971 -5657.44701378 entropy T*S EENTRO = 0.02460968 eigenvalues EBANDS = -562.46336204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39259362 eV energy without entropy = -90.41720330 energy(sigma->0) = -90.40079685 -------------------------------------------------------------------------------------------------------- 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 -79.6672 2 -79.6842 3 -79.6482 4 -79.6605 5 -93.1390 6 -93.0844 7 -92.9850 8 -92.7616 9 -39.6469 10 -39.6455 11 -39.5947 12 -39.5864 13 -39.4673 14 -39.5529 15 -39.7094 16 -39.7353 17 -39.6943 18 -44.0664 E-fermi : -5.7479 XC(G=0): -2.6687 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2157 2.00000 2 -24.0137 2.00000 3 -23.6497 2.00000 4 -23.3125 2.00000 5 -14.1345 2.00000 6 -13.4604 2.00000 7 -12.6588 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-.134E+02 -.678E+01 -.677E+01 -.159E-02 -.201E-02 -.217E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.59783 2.58395 4.79259 0.026667 0.026163 -0.000102 5.48278 4.90572 3.77096 -0.013869 -0.055465 -0.072177 3.07512 3.66833 6.76060 -0.028770 0.140288 -0.008753 2.87063 6.35825 6.22624 0.175197 0.080952 0.206361 3.26189 2.41043 5.72524 -0.090179 0.012769 0.000883 5.92421 3.42930 4.32161 -0.034580 -0.127595 0.089505 2.51465 5.13826 7.27177 -0.048741 -0.315808 0.110107 5.63080 6.54426 3.77375 -0.229924 0.076174 0.127902 3.40610 1.16317 6.53228 -0.001273 0.092771 -0.054266 2.08547 2.33214 4.79788 0.080805 0.017342 0.113948 6.55944 2.66682 3.21957 -0.009555 0.001481 -0.053831 6.84793 3.56827 5.48318 0.000292 0.065399 0.009259 1.04123 4.99540 7.49934 0.100774 0.034789 -0.077173 3.23200 5.51026 8.52051 -0.037162 -0.044038 -0.057965 4.26268 7.15729 3.80474 0.087306 -0.066746 -0.036488 6.31196 6.98815 2.53091 0.092835 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2.955 0.010 4.209 5 0.669 0.951 0.309 1.929 6 0.669 0.959 0.310 1.938 7 0.673 0.954 0.299 1.926 8 0.687 0.978 0.205 1.871 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.151 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.16 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 158.884 User time (sec): 158.001 System time (sec): 0.884 Elapsed time (sec): 159.077 Maximum memory used (kb): 885900. Average memory used (kb): N/A Minor page faults: 178737 Major page faults: 0 Voluntary context switches: 3012