vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 22:14:23 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 0.470 0.227 0.484- 5 1.63 6 1.63 2 0.531 0.477 0.405- 6 1.66 8 1.67 3 0.334 0.371 0.658- 7 1.62 5 1.62 4 0.348 0.613 0.567- 18 1.11 7 1.69 8 2.10 5 0.333 0.234 0.572- 9 1.47 10 1.47 3 1.62 1 1.63 6 0.592 0.326 0.440- 12 1.48 11 1.49 1 1.63 2 1.66 7 0.283 0.521 0.692- 14 1.47 13 1.48 3 1.62 4 1.69 8 0.502 0.640 0.426- 17 1.48 16 1.52 2 1.67 4 2.10 9 0.331 0.117 0.663- 5 1.47 10 0.216 0.233 0.482- 5 1.47 11 0.660 0.253 0.329- 6 1.49 12 0.691 0.333 0.551- 6 1.48 13 0.135 0.528 0.697- 7 1.48 14 0.341 0.565 0.821- 7 1.47 15 0.381 0.765 0.426- 16 0.538 0.685 0.285- 8 1.52 17 0.594 0.685 0.534- 8 1.48 18 0.330 0.700 0.500- 4 1.11 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) 0.469698820 0.226926420 0.483602390 0.531398810 0.476743700 0.405185760 0.334207880 0.371363120 0.657880220 0.347888450 0.613455630 0.566763160 0.332770880 0.233687110 0.572341450 0.591884530 0.326290840 0.439919120 0.283433040 0.520911000 0.692389380 0.502118290 0.640236470 0.426236530 0.330840320 0.117292880 0.662702200 0.215997260 0.232623950 0.482428420 0.659700450 0.253385860 0.328514150 0.690762540 0.332699960 0.550512440 0.135443860 0.527520970 0.697355360 0.340980180 0.564722770 0.820660710 0.380914610 0.765009000 0.425584840 0.538032790 0.684738840 0.285006800 0.593776730 0.684644210 0.534218270 0.330236690 0.700265250 0.499756780 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) 0.46969882 0.22692642 0.48360239 0.53139881 0.47674370 0.40518576 0.33420788 0.37136312 0.65788022 0.34788845 0.61345563 0.56676316 0.33277088 0.23368711 0.57234145 0.59188453 0.32629084 0.43991912 0.28343304 0.52091100 0.69238938 0.50211829 0.64023647 0.42623653 0.33084032 0.11729288 0.66270220 0.21599726 0.23262395 0.48242842 0.65970045 0.25338586 0.32851415 0.69076254 0.33269996 0.55051244 0.13544386 0.52752097 0.69735536 0.34098018 0.56472277 0.82066071 0.38091461 0.76500900 0.42558484 0.53803279 0.68473884 0.28500680 0.59377673 0.68464421 0.53421827 0.33023669 0.70026525 0.49975678 position of ions in cartesian coordinates (Angst): 4.69698820 2.26926420 4.83602390 5.31398810 4.76743700 4.05185760 3.34207880 3.71363120 6.57880220 3.47888450 6.13455630 5.66763160 3.32770880 2.33687110 5.72341450 5.91884530 3.26290840 4.39919120 2.83433040 5.20911000 6.92389380 5.02118290 6.40236470 4.26236530 3.30840320 1.17292880 6.62702200 2.15997260 2.32623950 4.82428420 6.59700450 2.53385860 3.28514150 6.90762540 3.32699960 5.50512440 1.35443860 5.27520970 6.97355360 3.40980180 5.64722770 8.20660710 3.80914610 7.65009000 4.25584840 5.38032790 6.84738840 2.85006800 5.93776730 6.84644210 5.34218270 3.30236690 7.00265250 4.99756780 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1342 Maximum index for augmentation-charges 4066 (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) : 0.3718685E+03 (-0.1430849E+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 = 1118.08734458 -Hartree energ DENC = -2911.73443970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.56581521 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00120922 eigenvalues EBANDS = -267.77383570 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.86849315 eV energy without entropy = 371.86970237 energy(sigma->0) = 371.86889623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3674919E+03 (-0.3561146E+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 = 1118.08734458 -Hartree energ DENC = -2911.73443970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.56581521 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00248090 eigenvalues EBANDS = -635.26945061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.37656837 eV energy without entropy = 4.37408746 energy(sigma->0) = 4.37574140 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.9770187E+02 (-0.9731709E+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 = 1118.08734458 -Hartree energ DENC = -2911.73443970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.56581521 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01188448 eigenvalues EBANDS = -732.98072497 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.32530241 eV energy without entropy = -93.33718689 energy(sigma->0) = -93.32926391 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4957674E+01 (-0.4942586E+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 = 1118.08734458 -Hartree energ DENC = -2911.73443970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.56581521 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160605 eigenvalues EBANDS = -737.93812068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.28297655 eV energy without entropy = -98.29458261 energy(sigma->0) = -98.28684524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1056050E+00 (-0.1055673E+00) number of electron 49.9999918 magnetization augmentation part 2.6747066 magnetization Broyden mixing: rms(total) = 0.22018E+01 rms(broyden)= 0.22009E+01 rms(prec ) = 0.27032E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -2911.73443970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.56581521 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160479 eigenvalues EBANDS = -738.04372438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.38858152 eV energy without entropy = -98.40018631 energy(sigma->0) = -98.39244978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8342759E+01 (-0.2967095E+01) number of electron 49.9999932 magnetization augmentation part 2.1105342 magnetization Broyden mixing: rms(total) = 0.11404E+01 rms(broyden)= 0.11400E+01 rms(prec ) = 0.12735E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1711 1.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3012.70120118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.10868502 PAW double counting = 3078.47812356 -3016.82275633 entropy T*S EENTRO = 0.01251657 eigenvalues EBANDS = -633.84368611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.04582271 eV energy without entropy = -90.05833927 energy(sigma->0) = -90.04999489 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8288730E+00 (-0.1661396E+00) number of electron 49.9999934 magnetization augmentation part 2.0278640 magnetization Broyden mixing: rms(total) = 0.47117E+00 rms(broyden)= 0.47111E+00 rms(prec ) = 0.57753E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2649 1.1059 1.4239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3037.49287073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08066954 PAW double counting = 4640.85303105 -4579.29537038 entropy T*S EENTRO = 0.01340657 eigenvalues EBANDS = -610.09831150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.21694968 eV energy without entropy = -89.23035625 energy(sigma->0) = -89.22141853 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3786416E+00 (-0.5817641E-01) number of electron 49.9999933 magnetization augmentation part 2.0484200 magnetization Broyden mixing: rms(total) = 0.16505E+00 rms(broyden)= 0.16503E+00 rms(prec ) = 0.22773E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4481 2.1507 1.0969 1.0969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3053.30668833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.32099065 PAW double counting = 5346.88144919 -5285.32480658 entropy T*S EENTRO = 0.01367119 eigenvalues EBANDS = -595.14541994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.83830804 eV energy without entropy = -88.85197924 energy(sigma->0) = -88.84286511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9025479E-01 (-0.1364190E-01) number of electron 49.9999934 magnetization augmentation part 2.0483498 magnetization Broyden mixing: rms(total) = 0.45513E-01 rms(broyden)= 0.45489E-01 rms(prec ) = 0.90537E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4343 2.3096 1.0749 1.0749 1.2777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3069.40517786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29236723 PAW double counting = 5625.42230579 -5563.92170508 entropy T*S EENTRO = 0.01349714 eigenvalues EBANDS = -579.87183625 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.74805326 eV energy without entropy = -88.76155040 energy(sigma->0) = -88.75255230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.9998700E-02 (-0.2352354E-02) number of electron 49.9999934 magnetization augmentation part 2.0419748 magnetization Broyden mixing: rms(total) = 0.28846E-01 rms(broyden)= 0.28839E-01 rms(prec ) = 0.60366E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5767 2.3407 2.3407 0.9478 1.1272 1.1272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3076.17918342 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56636736 PAW double counting = 5650.94169965 -5589.44851337 entropy T*S EENTRO = 0.01357583 eigenvalues EBANDS = -573.35449638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.73805456 eV energy without entropy = -88.75163038 energy(sigma->0) = -88.74257983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.2238793E-02 (-0.1343989E-02) number of electron 49.9999934 magnetization augmentation part 2.0458283 magnetization Broyden mixing: rms(total) = 0.16426E-01 rms(broyden)= 0.16416E-01 rms(prec ) = 0.35217E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 2.3625 2.3625 0.9856 0.9856 1.0858 1.0858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3080.55697928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63420034 PAW double counting = 5596.21076878 -5534.68344619 entropy T*S EENTRO = 0.01391924 eigenvalues EBANDS = -569.08125202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.74029335 eV energy without entropy = -88.75421259 energy(sigma->0) = -88.74493310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.1739449E-02 (-0.2918634E-03) number of electron 49.9999934 magnetization augmentation part 2.0424182 magnetization Broyden mixing: rms(total) = 0.10684E-01 rms(broyden)= 0.10681E-01 rms(prec ) = 0.25430E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5526 2.8186 2.4309 0.9010 1.2835 1.2835 1.0752 1.0752 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3082.56424240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70013994 PAW double counting = 5604.54568365 -5543.02136336 entropy T*S EENTRO = 0.01374622 eigenvalues EBANDS = -567.13849261 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.74203280 eV energy without entropy = -88.75577902 energy(sigma->0) = -88.74661487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.4466588E-02 (-0.4383887E-03) number of electron 49.9999934 magnetization augmentation part 2.0447511 magnetization Broyden mixing: rms(total) = 0.10711E-01 rms(broyden)= 0.10705E-01 rms(prec ) = 0.17548E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5586 3.1599 2.4895 1.7867 0.9072 1.0890 1.0890 0.9740 0.9740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3084.42821680 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.70969454 PAW double counting = 5588.18579824 -5526.64563265 entropy T*S EENTRO = 0.01354715 eigenvalues EBANDS = -565.30418564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.74649939 eV energy without entropy = -88.76004654 energy(sigma->0) = -88.75101510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.2325716E-02 (-0.6880697E-04) number of electron 49.9999934 magnetization augmentation part 2.0436945 magnetization Broyden mixing: rms(total) = 0.56134E-02 rms(broyden)= 0.56125E-02 rms(prec ) = 0.10233E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6707 4.0730 2.6570 2.0635 1.1410 1.1410 1.0846 1.0846 0.8956 0.8956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3085.34924960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72415690 PAW double counting = 5589.50686516 -5527.96765452 entropy T*S EENTRO = 0.01367597 eigenvalues EBANDS = -564.39911477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.74882510 eV energy without entropy = -88.76250108 energy(sigma->0) = -88.75338376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3004985E-02 (-0.1715306E-03) number of electron 49.9999934 magnetization augmentation part 2.0427516 magnetization Broyden mixing: rms(total) = 0.57000E-02 rms(broyden)= 0.56937E-02 rms(prec ) = 0.83452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7829 5.3959 2.7028 2.2450 1.3977 1.0334 1.0334 1.0766 1.0766 0.9310 0.9365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3086.00194024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72999167 PAW double counting = 5590.55549834 -5529.01712343 entropy T*S EENTRO = 0.01380027 eigenvalues EBANDS = -563.75455247 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.75183009 eV energy without entropy = -88.76563036 energy(sigma->0) = -88.75643018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 821 total energy-change (2. order) :-0.1784842E-02 (-0.4726462E-04) number of electron 49.9999934 magnetization augmentation part 2.0431809 magnetization Broyden mixing: rms(total) = 0.22903E-02 rms(broyden)= 0.22886E-02 rms(prec ) = 0.36892E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7242 5.5535 2.5712 2.4541 1.0182 1.0182 1.0331 1.0331 1.2104 1.2104 1.0462 0.8174 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3086.09192770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72483127 PAW double counting = 5591.44584401 -5529.90679251 entropy T*S EENTRO = 0.01367288 eigenvalues EBANDS = -563.66173865 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.75361493 eV energy without entropy = -88.76728781 energy(sigma->0) = -88.75817256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.8492057E-03 (-0.2100155E-04) number of electron 49.9999934 magnetization augmentation part 2.0429742 magnetization Broyden mixing: rms(total) = 0.18319E-02 rms(broyden)= 0.18301E-02 rms(prec ) = 0.28697E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8685 6.6923 2.9707 2.5487 2.0298 1.0014 1.0014 1.1488 1.1488 1.0151 1.0151 0.9246 0.9246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3086.18541194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.72687177 PAW double counting = 5593.69198154 -5532.15375650 entropy T*S EENTRO = 0.01367157 eigenvalues EBANDS = -563.57031635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.75446414 eV energy without entropy = -88.76813571 energy(sigma->0) = -88.75902133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.8007845E-03 (-0.1105484E-04) number of electron 49.9999934 magnetization augmentation part 2.0433700 magnetization Broyden mixing: rms(total) = 0.10646E-02 rms(broyden)= 0.10641E-02 rms(prec ) = 0.15469E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8673 6.9341 3.3531 2.5700 2.1217 0.9922 0.9922 1.2995 0.8945 0.8945 1.0628 1.0628 1.0487 1.0487 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3086.08717885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71852048 PAW double counting = 5592.12137819 -5530.58237841 entropy T*S EENTRO = 0.01368953 eigenvalues EBANDS = -563.66179164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.75526492 eV energy without entropy = -88.76895445 energy(sigma->0) = -88.75982810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.2048825E-03 (-0.2578186E-05) number of electron 49.9999934 magnetization augmentation part 2.0433186 magnetization Broyden mixing: rms(total) = 0.49070E-03 rms(broyden)= 0.49019E-03 rms(prec ) = 0.74921E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9137 7.2943 3.8399 2.6010 2.3330 1.6441 0.9968 0.9968 1.1560 1.1560 1.0458 1.0458 0.9078 0.8869 0.8869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3086.10185901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71924305 PAW double counting = 5592.46886099 -5530.93000007 entropy T*S EENTRO = 0.01369100 eigenvalues EBANDS = -563.64790152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.75546980 eV energy without entropy = -88.76916080 energy(sigma->0) = -88.76003347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.1303997E-03 (-0.1619470E-05) number of electron 49.9999934 magnetization augmentation part 2.0432415 magnetization Broyden mixing: rms(total) = 0.32388E-03 rms(broyden)= 0.32364E-03 rms(prec ) = 0.45456E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9159 7.5106 4.1531 2.4901 2.4901 1.8378 0.9939 0.9939 1.1030 1.1030 1.0636 1.0636 1.0691 1.0691 0.8984 0.8984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3086.08880063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71896795 PAW double counting = 5592.47897908 -5530.94003964 entropy T*S EENTRO = 0.01367900 eigenvalues EBANDS = -563.66088173 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.75560020 eV energy without entropy = -88.76927921 energy(sigma->0) = -88.76015987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4042990E-04 (-0.6324325E-06) number of electron 49.9999934 magnetization augmentation part 2.0432397 magnetization Broyden mixing: rms(total) = 0.30012E-03 rms(broyden)= 0.30000E-03 rms(prec ) = 0.39816E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9461 7.7545 4.5762 2.6102 2.6102 1.8884 1.5397 0.9972 0.9972 1.1902 1.1902 1.0705 1.0705 0.9293 0.9293 0.9361 0.8484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3086.07710649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71857716 PAW double counting = 5592.26999447 -5530.73098057 entropy T*S EENTRO = 0.01367782 eigenvalues EBANDS = -563.67229881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.75564063 eV energy without entropy = -88.76931846 energy(sigma->0) = -88.76019991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.2299388E-04 (-0.3221589E-06) number of electron 49.9999934 magnetization augmentation part 2.0432710 magnetization Broyden mixing: rms(total) = 0.15198E-03 rms(broyden)= 0.15190E-03 rms(prec ) = 0.20416E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9580 7.8684 4.8771 2.8895 2.5506 1.8263 1.8263 1.0044 1.0044 1.1617 1.1617 1.1608 1.1608 1.0317 1.0317 0.9603 0.8851 0.8851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3086.07319340 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71838045 PAW double counting = 5592.00715069 -5530.46809648 entropy T*S EENTRO = 0.01368471 eigenvalues EBANDS = -563.67608537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.75566363 eV energy without entropy = -88.76934833 energy(sigma->0) = -88.76022520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6632215E-05 (-0.2601331E-06) number of electron 49.9999934 magnetization augmentation part 2.0432710 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1118.08734458 -Hartree energ DENC = -3086.08201970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.71884112 PAW double counting = 5592.11820740 -5530.57924543 entropy T*S EENTRO = 0.01368924 eigenvalues EBANDS = -563.66763864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.75567026 eV energy without entropy = -88.76935949 energy(sigma->0) = -88.76023334 -------------------------------------------------------------------------------------------------------- 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 -79.5288 2 -79.4415 3 -79.8922 4 -79.8725 5 -93.0266 6 -92.9866 7 -93.3220 8 -93.3853 9 -39.6881 10 -39.6645 11 -39.4837 12 -39.4280 13 -39.9948 14 -39.9124 15 -39.5749 16 -39.1739 17 -39.6165 18 -42.5998 E-fermi : -5.3772 XC(G=0): -2.5924 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3981 2.00000 2 -23.8059 2.00000 3 -23.6534 2.00000 4 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-.301E+02 0.227E+02 0.114E+02 0.396E-03 -.383E-03 -.115E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69699 2.26926 4.83602 -0.164597 -0.263925 -0.038013 5.31399 4.76744 4.05186 -0.081197 -0.323657 0.036940 3.34208 3.71363 6.57880 -0.046793 -0.138001 0.677675 3.47888 6.13456 5.66763 -0.383844 -0.218234 -0.023631 3.32771 2.33687 5.72341 0.079242 -0.413311 -0.302318 5.91885 3.26291 4.39919 0.069290 0.362706 -0.058475 2.83433 5.20911 6.92389 0.286154 0.560247 -0.672966 5.02118 6.40236 4.26237 0.269311 0.217697 -0.218743 3.30840 1.17293 6.62702 -0.006395 -0.144088 0.198219 2.15997 2.32624 4.82428 -0.250306 0.001455 -0.176765 6.59700 2.53386 3.28514 -0.172947 0.420874 -0.222929 6.90763 3.32700 5.50512 0.013313 0.248130 0.166501 1.35444 5.27521 6.97355 -0.121503 0.106390 -0.141177 3.40980 5.64723 8.20661 0.132679 0.056235 0.184554 3.80915 7.65009 4.25585 0.509505 -0.380837 -0.471115 5.38033 6.84739 2.85007 -0.026985 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2.923 0.005 4.178 5 0.676 0.981 0.324 1.980 6 0.668 0.951 0.304 1.924 7 0.676 0.959 0.297 1.932 8 0.663 0.860 0.221 1.744 9 0.154 0.001 0.000 0.155 10 0.154 0.001 0.000 0.155 11 0.151 0.001 0.000 0.152 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.154 0.001 0.000 0.154 15 0.147 0.001 0.000 0.147 16 0.148 0.001 0.000 0.148 17 0.151 0.001 0.000 0.152 18 0.119 0.005 0.000 0.124 -------------------------------------------------- tot 9.12 15.63 1.17 25.91 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.597 User time (sec): 161.737 System time (sec): 0.860 Elapsed time (sec): 162.754 Maximum memory used (kb): 887440. Average memory used (kb): N/A Minor page faults: 143048 Major page faults: 0 Voluntary context switches: 4469