vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 09:09:06 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 0.456 0.268 0.488- 6 1.63 5 1.64 2 0.534 0.494 0.365- 6 1.64 8 1.65 3 0.311 0.357 0.699- 7 1.65 5 1.65 4 0.254 0.610 0.609- 18 0.97 7 1.65 5 0.326 0.240 0.584- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.584 0.350 0.428- 11 1.49 12 1.50 1 1.63 2 1.64 7 0.241 0.503 0.733- 13 1.49 14 1.50 3 1.65 4 1.65 8 0.565 0.656 0.356- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.347 0.110 0.652- 5 1.49 10 0.204 0.238 0.497- 5 1.49 11 0.642 0.268 0.318- 6 1.49 12 0.682 0.375 0.537- 6 1.50 13 0.095 0.484 0.752- 7 1.49 14 0.311 0.554 0.855- 7 1.50 15 0.439 0.721 0.313- 8 1.48 16 0.674 0.684 0.259- 8 1.49 17 0.603 0.708 0.491- 8 1.50 18 0.341 0.652 0.594- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.456267900 0.267812660 0.487833920 0.534301030 0.494121900 0.365487370 0.311046320 0.357250330 0.699272170 0.254311830 0.610477650 0.608509610 0.325821640 0.240310570 0.583767770 0.583503510 0.350085170 0.427712020 0.241434320 0.502518570 0.733177380 0.564661260 0.655671390 0.355977690 0.346836520 0.110248470 0.652347700 0.204156810 0.238047040 0.497026410 0.642089580 0.268069160 0.318192270 0.682136290 0.375162410 0.537341240 0.094696880 0.484287390 0.752363360 0.310828320 0.553620280 0.855439570 0.438935210 0.721375950 0.312737960 0.674417730 0.683508870 0.259121290 0.603453130 0.708242660 0.491139990 0.341188110 0.651707710 0.593610060 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) 0.45626790 0.26781266 0.48783392 0.53430103 0.49412190 0.36548737 0.31104632 0.35725033 0.69927217 0.25431183 0.61047765 0.60850961 0.32582164 0.24031057 0.58376777 0.58350351 0.35008517 0.42771202 0.24143432 0.50251857 0.73317738 0.56466126 0.65567139 0.35597769 0.34683652 0.11024847 0.65234770 0.20415681 0.23804704 0.49702641 0.64208958 0.26806916 0.31819227 0.68213629 0.37516241 0.53734124 0.09469688 0.48428739 0.75236336 0.31082832 0.55362028 0.85543957 0.43893521 0.72137595 0.31273796 0.67441773 0.68350887 0.25912129 0.60345313 0.70824266 0.49113999 0.34118811 0.65170771 0.59361006 position of ions in cartesian coordinates (Angst): 4.56267900 2.67812660 4.87833920 5.34301030 4.94121900 3.65487370 3.11046320 3.57250330 6.99272170 2.54311830 6.10477650 6.08509610 3.25821640 2.40310570 5.83767770 5.83503510 3.50085170 4.27712020 2.41434320 5.02518570 7.33177380 5.64661260 6.55671390 3.55977690 3.46836520 1.10248470 6.52347700 2.04156810 2.38047040 4.97026410 6.42089580 2.68069160 3.18192270 6.82136290 3.75162410 5.37341240 0.94696880 4.84287390 7.52363360 3.10828320 5.53620280 8.55439570 4.38935210 7.21375950 3.12737960 6.74417730 6.83508870 2.59121290 6.03453130 7.08242660 4.91139990 3.41188110 6.51707710 5.93610060 -------------------------------------------------------------------------------------------------------- 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 1345 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) : 0.3654326E+03 (-0.1429429E+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 = 827.03397698 -Hartree energ DENC = -2622.31318374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77136751 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00811712 eigenvalues EBANDS = -271.77628740 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.43257423 eV energy without entropy = 365.44069135 energy(sigma->0) = 365.43527994 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3640217E+03 (-0.3525500E+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 = 827.03397698 -Hartree energ DENC = -2622.31318374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77136751 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00151191 eigenvalues EBANDS = -635.80759632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.41089434 eV energy without entropy = 1.40938243 energy(sigma->0) = 1.41039037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.9695290E+02 (-0.9662057E+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 = 827.03397698 -Hartree energ DENC = -2622.31318374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77136751 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02315000 eigenvalues EBANDS = -732.78213649 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.54200775 eV energy without entropy = -95.56515775 energy(sigma->0) = -95.54972441 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4666996E+01 (-0.4656356E+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 = 827.03397698 -Hartree energ DENC = -2622.31318374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77136751 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02845708 eigenvalues EBANDS = -737.45443964 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20900382 eV energy without entropy = -100.23746089 energy(sigma->0) = -100.21848951 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9272204E-01 (-0.9269081E-01) number of electron 49.9999992 magnetization augmentation part 2.6689944 magnetization Broyden mixing: rms(total) = 0.22166E+01 rms(broyden)= 0.22156E+01 rms(prec ) = 0.27281E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2622.31318374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77136751 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02817677 eigenvalues EBANDS = -737.54688138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30172586 eV energy without entropy = -100.32990263 energy(sigma->0) = -100.31111812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8639831E+01 (-0.3091704E+01) number of electron 49.9999994 magnetization augmentation part 2.1058328 magnetization Broyden mixing: rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01 rms(prec ) = 0.13010E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1647 1.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2725.27064826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.54488393 PAW double counting = 3098.53038142 -3036.93718592 entropy T*S EENTRO = 0.02811337 eigenvalues EBANDS = -631.22656760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66189489 eV energy without entropy = -91.69000826 energy(sigma->0) = -91.67126601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8142329E+00 (-0.1805438E+00) number of electron 49.9999995 magnetization augmentation part 2.0182972 magnetization Broyden mixing: rms(total) = 0.48423E+00 rms(broyden)= 0.48416E+00 rms(prec ) = 0.58976E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2582 1.1423 1.3740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2751.30588356 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.63204440 PAW double counting = 4716.92655517 -4655.43809563 entropy T*S EENTRO = 0.02589968 eigenvalues EBANDS = -606.35731022 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84766199 eV energy without entropy = -90.87356167 energy(sigma->0) = -90.85629521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3770631E+00 (-0.5520344E-01) number of electron 49.9999994 magnetization augmentation part 2.0413068 magnetization Broyden mixing: rms(total) = 0.16929E+00 rms(broyden)= 0.16927E+00 rms(prec ) = 0.22883E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 2.1934 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2765.99763227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.86272964 PAW double counting = 5421.99497501 -5360.50425290 entropy T*S EENTRO = 0.02443766 eigenvalues EBANDS = -592.51998418 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47059887 eV energy without entropy = -90.49503653 energy(sigma->0) = -90.47874476 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8328443E-01 (-0.1309776E-01) number of electron 49.9999994 magnetization augmentation part 2.0448480 magnetization Broyden mixing: rms(total) = 0.42445E-01 rms(broyden)= 0.42423E-01 rms(prec ) = 0.83167E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 2.4039 1.1087 1.1087 1.4915 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2781.73275951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89119330 PAW double counting = 5725.76541461 -5664.32825923 entropy T*S EENTRO = 0.02397847 eigenvalues EBANDS = -577.67601027 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38731445 eV energy without entropy = -90.41129292 energy(sigma->0) = -90.39530727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4152643E-02 (-0.4490308E-02) number of electron 49.9999995 magnetization augmentation part 2.0347618 magnetization Broyden mixing: rms(total) = 0.32321E-01 rms(broyden)= 0.32307E-01 rms(prec ) = 0.54367E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5239 2.2079 2.2079 0.9340 1.1347 1.1347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2789.93759027 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25181443 PAW double counting = 5766.56612161 -5705.14405903 entropy T*S EENTRO = 0.02367114 eigenvalues EBANDS = -569.81224786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38316180 eV energy without entropy = -90.40683295 energy(sigma->0) = -90.39105218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.4421030E-02 (-0.8690580E-03) number of electron 49.9999995 magnetization augmentation part 2.0391270 magnetization Broyden mixing: rms(total) = 0.11487E-01 rms(broyden)= 0.11479E-01 rms(prec ) = 0.30750E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5260 2.6323 2.1317 1.0495 1.0495 1.1465 1.1465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2790.58843108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17787445 PAW double counting = 5707.86311705 -5646.40501421 entropy T*S EENTRO = 0.02383799 eigenvalues EBANDS = -569.12809522 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38758283 eV energy without entropy = -90.41142082 energy(sigma->0) = -90.39552883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2169282E-02 (-0.4531968E-03) number of electron 49.9999995 magnetization augmentation part 2.0400642 magnetization Broyden mixing: rms(total) = 0.11401E-01 rms(broyden)= 0.11399E-01 rms(prec ) = 0.22536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5316 2.6704 2.6704 1.1679 1.1679 0.9705 1.0369 1.0369 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2793.18761702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27121430 PAW double counting = 5716.41120145 -5654.94872127 entropy T*S EENTRO = 0.02362217 eigenvalues EBANDS = -566.62857993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38975212 eV energy without entropy = -90.41337429 energy(sigma->0) = -90.39762617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.3262061E-02 (-0.1656517E-03) number of electron 49.9999995 magnetization augmentation part 2.0392906 magnetization Broyden mixing: rms(total) = 0.84381E-02 rms(broyden)= 0.84360E-02 rms(prec ) = 0.14715E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6123 3.1403 2.2711 2.2711 0.9434 1.1036 1.1036 1.0326 1.0326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2794.34634692 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26774502 PAW double counting = 5698.65060339 -5637.18101227 entropy T*S EENTRO = 0.02345175 eigenvalues EBANDS = -565.47658332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39301418 eV energy without entropy = -90.41646593 energy(sigma->0) = -90.40083143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2799101E-02 (-0.9289280E-04) number of electron 49.9999995 magnetization augmentation part 2.0380658 magnetization Broyden mixing: rms(total) = 0.56978E-02 rms(broyden)= 0.56962E-02 rms(prec ) = 0.89722E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7394 4.3986 2.5826 2.3098 1.1774 1.1774 1.0944 0.9260 0.9940 0.9940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2795.66514811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31019447 PAW double counting = 5711.98701216 -5650.51741941 entropy T*S EENTRO = 0.02343093 eigenvalues EBANDS = -564.20301149 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39581328 eV energy without entropy = -90.41924420 energy(sigma->0) = -90.40362359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1848452E-02 (-0.3137581E-04) number of electron 49.9999995 magnetization augmentation part 2.0376186 magnetization Broyden mixing: rms(total) = 0.31282E-02 rms(broyden)= 0.31273E-02 rms(prec ) = 0.51647E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8540 5.5800 2.7351 2.1931 1.8305 1.0442 1.0442 1.1197 1.1197 0.9367 0.9367 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2796.16464353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31535798 PAW double counting = 5707.97852348 -5646.50972873 entropy T*S EENTRO = 0.02339071 eigenvalues EBANDS = -563.70968981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39766173 eV energy without entropy = -90.42105244 energy(sigma->0) = -90.40545863 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1492331E-02 (-0.4750702E-04) number of electron 49.9999995 magnetization augmentation part 2.0389254 magnetization Broyden mixing: rms(total) = 0.31590E-02 rms(broyden)= 0.31564E-02 rms(prec ) = 0.43327E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8075 5.8323 2.7860 2.4882 1.7824 1.0160 1.0160 1.1259 1.1259 0.9719 0.9719 0.7665 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2796.08283091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30098717 PAW double counting = 5703.96977264 -5642.49870329 entropy T*S EENTRO = 0.02342285 eigenvalues EBANDS = -563.78093071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39915406 eV energy without entropy = -90.42257691 energy(sigma->0) = -90.40696168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.4816971E-03 (-0.1112456E-04) number of electron 49.9999995 magnetization augmentation part 2.0387303 magnetization Broyden mixing: rms(total) = 0.21856E-02 rms(broyden)= 0.21852E-02 rms(prec ) = 0.28203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7703 6.0640 2.8145 2.5048 1.7990 1.0538 1.0538 1.1692 1.1692 1.0556 0.9699 0.7947 0.7947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2796.16561127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30453220 PAW double counting = 5707.37242464 -5645.90258609 entropy T*S EENTRO = 0.02346538 eigenvalues EBANDS = -563.70098880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39963576 eV energy without entropy = -90.42310113 energy(sigma->0) = -90.40745755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1523923E-03 (-0.7366860E-05) number of electron 49.9999995 magnetization augmentation part 2.0384235 magnetization Broyden mixing: rms(total) = 0.14063E-02 rms(broyden)= 0.14053E-02 rms(prec ) = 0.19312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8382 6.7641 3.3419 2.5413 2.0220 1.2571 1.1221 1.1221 0.9563 0.9563 1.0236 1.0236 0.8834 0.8834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2796.15845921 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30380970 PAW double counting = 5708.25112219 -5646.78154943 entropy T*S EENTRO = 0.02344988 eigenvalues EBANDS = -563.70728946 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39978815 eV energy without entropy = -90.42323803 energy(sigma->0) = -90.40760478 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 511 total energy-change (2. order) :-0.1534001E-03 (-0.2443651E-05) number of electron 49.9999995 magnetization augmentation part 2.0383664 magnetization Broyden mixing: rms(total) = 0.69094E-03 rms(broyden)= 0.69046E-03 rms(prec ) = 0.91843E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8729 7.0266 3.8206 2.5890 2.2249 1.6145 0.9875 0.9875 1.0152 1.0152 1.1236 1.1236 0.9283 0.9283 0.8352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2796.15328470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30252184 PAW double counting = 5707.66764108 -5646.19801264 entropy T*S EENTRO = 0.02341059 eigenvalues EBANDS = -563.71134591 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39994155 eV energy without entropy = -90.42335214 energy(sigma->0) = -90.40774508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 517 total energy-change (2. order) :-0.1057575E-03 (-0.2265177E-05) number of electron 49.9999995 magnetization augmentation part 2.0384566 magnetization Broyden mixing: rms(total) = 0.53750E-03 rms(broyden)= 0.53704E-03 rms(prec ) = 0.69146E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8982 7.3274 4.1031 2.5758 2.5758 1.6235 0.9224 0.9224 1.0484 1.0484 1.3119 1.1342 1.1342 0.9823 0.8818 0.8818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2796.12264017 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30086689 PAW double counting = 5707.26247992 -5645.79253588 entropy T*S EENTRO = 0.02339577 eigenvalues EBANDS = -563.74074203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40004731 eV energy without entropy = -90.42344308 energy(sigma->0) = -90.40784590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.4694770E-04 (-0.5335139E-06) number of electron 49.9999995 magnetization augmentation part 2.0384315 magnetization Broyden mixing: rms(total) = 0.34785E-03 rms(broyden)= 0.34783E-03 rms(prec ) = 0.45075E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9134 7.5975 4.4832 2.7236 2.5147 1.9001 0.9879 0.9879 1.4491 1.0459 1.0459 1.1173 1.1173 0.9748 0.9748 0.8470 0.8470 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2796.11374524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30075510 PAW double counting = 5707.48324492 -5646.01346142 entropy T*S EENTRO = 0.02339812 eigenvalues EBANDS = -563.74941390 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40009426 eV energy without entropy = -90.42349237 energy(sigma->0) = -90.40789363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1148893E-04 (-0.4769129E-06) number of electron 49.9999995 magnetization augmentation part 2.0383687 magnetization Broyden mixing: rms(total) = 0.28311E-03 rms(broyden)= 0.28289E-03 rms(prec ) = 0.33998E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8078 7.5872 4.4867 2.7210 2.5072 1.8873 0.9889 0.9889 1.4102 1.0489 1.0489 1.1146 1.1146 0.9769 0.9769 0.8132 0.8132 0.2471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2796.11973740 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30130895 PAW double counting = 5707.80975083 -5646.34010849 entropy T*S EENTRO = 0.02340582 eigenvalues EBANDS = -563.74385363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40010574 eV energy without entropy = -90.42351156 energy(sigma->0) = -90.40790768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.8236698E-06 (-0.1164379E-06) number of electron 49.9999995 magnetization augmentation part 2.0383687 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 827.03397698 -Hartree energ DENC = -2796.11872875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30120664 PAW double counting = 5707.67658334 -5646.20690088 entropy T*S EENTRO = 0.02340577 eigenvalues EBANDS = -563.74480087 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40010657 eV energy without entropy = -90.42351234 energy(sigma->0) = -90.40790849 -------------------------------------------------------------------------------------------------------- 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 -79.7534 2 -79.7288 3 -79.6141 4 -79.6240 5 -93.1675 6 -93.1543 7 -92.9262 8 -92.8621 9 -39.7265 10 -39.6710 11 -39.6510 12 -39.6595 13 -39.5174 14 -39.5035 15 -39.8399 16 -39.8536 17 -39.8396 18 -43.9322 E-fermi : -5.8423 XC(G=0): -2.6782 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2075 2.00000 2 -24.0271 2.00000 3 -23.6748 2.00000 4 -23.3549 2.00000 5 -14.1424 2.00000 6 -13.3253 2.00000 7 -12.6268 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0.320E+02 0.124E+02 0.169E+02 0.997E-03 -.103E-02 0.241E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.56268 2.67813 4.87834 -0.207176 -0.094085 0.099761 5.34301 4.94122 3.65487 0.072760 -0.150162 0.030465 3.11046 3.57250 6.99272 0.081454 -0.272400 -0.221778 2.54312 6.10478 6.08510 0.129751 0.055678 -0.036985 3.25822 2.40311 5.83768 0.028583 0.228043 0.022964 5.83504 3.50085 4.27712 0.147913 0.052775 -0.052222 2.41434 5.02519 7.33177 -0.122751 0.085421 0.207885 5.64661 6.55671 3.55978 0.016958 -0.006826 0.093963 3.46837 1.10248 6.52348 0.002394 0.003354 0.027493 2.04157 2.38047 4.97026 0.060557 0.002884 0.047526 6.42090 2.68069 3.18192 -0.021148 0.035901 0.033287 6.82136 3.75162 5.37341 -0.039152 0.002299 -0.045640 0.94697 4.84287 7.52363 0.107358 0.027599 -0.016810 3.10828 5.53620 8.55440 -0.066228 -0.052820 -0.088230 4.38935 7.21376 3.12738 -0.074097 0.096575 -0.056727 6.74418 6.83509 2.59121 0.010635 0.011834 -0.008973 6.03453 7.08243 4.91140 -0.013424 -0.014601 -0.047825 3.41188 6.51708 5.93610 -0.114388 -0.011467 0.011846 ----------------------------------------------------------------------------------- total drift: 0.006363 0.003137 0.005798 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4001065677 eV energy without entropy= -90.4235123392 energy(sigma->0) = -90.40790849 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.232 2.985 0.004 4.221 2 1.235 2.972 0.005 4.212 3 1.237 2.968 0.005 4.210 4 1.246 2.941 0.011 4.198 5 0.670 0.950 0.302 1.923 6 0.669 0.958 0.311 1.939 7 0.675 0.960 0.299 1.933 8 0.688 0.982 0.205 1.874 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.151 0.001 0.000 0.152 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 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): 161.348 User time (sec): 160.472 System time (sec): 0.876 Elapsed time (sec): 161.411 Maximum memory used (kb): 889788. Average memory used (kb): N/A Minor page faults: 172451 Major page faults: 0 Voluntary context switches: 2364