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 23:02:23 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 0.468 0.240 0.472- 5 1.64 6 1.64 2 0.552 0.475 0.368- 6 1.64 8 1.64 3 0.334 0.380 0.658- 5 1.64 7 1.65 4 0.270 0.644 0.620- 18 0.97 7 1.65 5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.331 0.431- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.265 0.515 0.723- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.530 0.638 0.374- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.319 0.125 0.641- 5 1.49 10 0.213 0.260 0.465- 5 1.49 11 0.671 0.256 0.326- 6 1.48 12 0.683 0.355 0.551- 6 1.49 13 0.120 0.491 0.746- 7 1.49 14 0.341 0.544 0.847- 7 1.49 15 0.388 0.670 0.346- 8 1.49 16 0.618 0.703 0.273- 8 1.49 17 0.565 0.690 0.510- 8 1.50 18 0.346 0.703 0.619- 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) 0.467698100 0.240410160 0.472352930 0.551532910 0.475249760 0.368399840 0.333625660 0.379759510 0.658249140 0.269961580 0.643975600 0.619602570 0.328358990 0.248977640 0.559090080 0.598349090 0.331367690 0.430963660 0.265053920 0.514844190 0.722735350 0.529908580 0.638035950 0.374310620 0.319291770 0.125238760 0.641387370 0.213298240 0.260205980 0.464961020 0.671182360 0.256440170 0.325649720 0.682886510 0.355311250 0.551425310 0.120181380 0.491330660 0.745815750 0.341284230 0.544082860 0.847208720 0.387529780 0.670460370 0.345736220 0.618165630 0.703011860 0.273489430 0.565352500 0.690461580 0.510233440 0.346424910 0.703353950 0.619446810 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) 0.46769810 0.24041016 0.47235293 0.55153291 0.47524976 0.36839984 0.33362566 0.37975951 0.65824914 0.26996158 0.64397560 0.61960257 0.32835899 0.24897764 0.55909008 0.59834909 0.33136769 0.43096366 0.26505392 0.51484419 0.72273535 0.52990858 0.63803595 0.37431062 0.31929177 0.12523876 0.64138737 0.21329824 0.26020598 0.46496102 0.67118236 0.25644017 0.32564972 0.68288651 0.35531125 0.55142531 0.12018138 0.49133066 0.74581575 0.34128423 0.54408286 0.84720872 0.38752978 0.67046037 0.34573622 0.61816563 0.70301186 0.27348943 0.56535250 0.69046158 0.51023344 0.34642491 0.70335395 0.61944681 position of ions in cartesian coordinates (Angst): 4.67698100 2.40410160 4.72352930 5.51532910 4.75249760 3.68399840 3.33625660 3.79759510 6.58249140 2.69961580 6.43975600 6.19602570 3.28358990 2.48977640 5.59090080 5.98349090 3.31367690 4.30963660 2.65053920 5.14844190 7.22735350 5.29908580 6.38035950 3.74310620 3.19291770 1.25238760 6.41387370 2.13298240 2.60205980 4.64961020 6.71182360 2.56440170 3.25649720 6.82886510 3.55311250 5.51425310 1.20181380 4.91330660 7.45815750 3.41284230 5.44082860 8.47208720 3.87529780 6.70460370 3.45736220 6.18165630 7.03011860 2.73489430 5.65352500 6.90461580 5.10233440 3.46424910 7.03353950 6.19446810 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4065 (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) : 0.3667137E+03 (-0.1429825E+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 = 878.11283269 -Hartree energ DENC = -2672.51381646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87961861 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00533412 eigenvalues EBANDS = -271.48438993 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.71372878 eV energy without entropy = 366.71906290 energy(sigma->0) = 366.71550682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3632611E+03 (-0.3498247E+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 = 878.11283269 -Hartree energ DENC = -2672.51381646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87961861 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00219026 eigenvalues EBANDS = -634.75301603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.45262706 eV energy without entropy = 3.45043680 energy(sigma->0) = 3.45189697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9908054E+02 (-0.9873801E+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 = 878.11283269 -Hartree energ DENC = -2672.51381646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87961861 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02009187 eigenvalues EBANDS = -733.85146251 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.62791781 eV energy without entropy = -95.64800968 energy(sigma->0) = -95.63461510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4573734E+01 (-0.4564095E+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 = 878.11283269 -Hartree energ DENC = -2672.51381646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87961861 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02558653 eigenvalues EBANDS = -738.43069118 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20165182 eV energy without entropy = -100.22723835 energy(sigma->0) = -100.21018066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9149041E-01 (-0.9143701E-01) number of electron 50.0000090 magnetization augmentation part 2.6727798 magnetization Broyden mixing: rms(total) = 0.22217E+01 rms(broyden)= 0.22207E+01 rms(prec ) = 0.27320E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2672.51381646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87961861 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02516482 eigenvalues EBANDS = -738.52175987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29314222 eV energy without entropy = -100.31830704 energy(sigma->0) = -100.30153050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8617531E+01 (-0.3113998E+01) number of electron 50.0000075 magnetization augmentation part 2.1096182 magnetization Broyden mixing: rms(total) = 0.11681E+01 rms(broyden)= 0.11678E+01 rms(prec ) = 0.13013E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1671 1.1671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2775.48873440 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63793423 PAW double counting = 3104.34346307 -3042.75830992 entropy T*S EENTRO = 0.01787840 eigenvalues EBANDS = -632.17582694 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67561167 eV energy without entropy = -91.69349007 energy(sigma->0) = -91.68157114 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8130520E+00 (-0.1828341E+00) number of electron 50.0000073 magnetization augmentation part 2.0230373 magnetization Broyden mixing: rms(total) = 0.48389E+00 rms(broyden)= 0.48382E+00 rms(prec ) = 0.59024E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2623 1.1383 1.3862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2801.61244021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72119606 PAW double counting = 4726.79846975 -4665.32427737 entropy T*S EENTRO = 0.01676278 eigenvalues EBANDS = -607.21025456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86255967 eV energy without entropy = -90.87932244 energy(sigma->0) = -90.86814726 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3813804E+00 (-0.5567710E-01) number of electron 50.0000074 magnetization augmentation part 2.0459608 magnetization Broyden mixing: rms(total) = 0.16811E+00 rms(broyden)= 0.16810E+00 rms(prec ) = 0.22880E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.2070 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2816.63929903 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96090976 PAW double counting = 5441.63990694 -5380.16841250 entropy T*S EENTRO = 0.01618247 eigenvalues EBANDS = -593.03845075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48117922 eV energy without entropy = -90.49736169 energy(sigma->0) = -90.48657338 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8576522E-01 (-0.1376225E-01) number of electron 50.0000074 magnetization augmentation part 2.0493800 magnetization Broyden mixing: rms(total) = 0.42955E-01 rms(broyden)= 0.42932E-01 rms(prec ) = 0.85349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5144 2.3657 1.1087 1.1087 1.4746 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2832.72018025 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99465495 PAW double counting = 5751.35102604 -5689.93513039 entropy T*S EENTRO = 0.01598331 eigenvalues EBANDS = -577.84975153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39541400 eV energy without entropy = -90.41139731 energy(sigma->0) = -90.40074177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.5704073E-02 (-0.4562556E-02) number of electron 50.0000074 magnetization augmentation part 2.0384279 magnetization Broyden mixing: rms(total) = 0.31626E-01 rms(broyden)= 0.31613E-01 rms(prec ) = 0.54022E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5413 2.2827 2.2827 0.9086 1.1164 1.1164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2841.40604820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35774125 PAW double counting = 5785.11705412 -5723.71552030 entropy T*S EENTRO = 0.01575075 eigenvalues EBANDS = -569.50667143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38970993 eV energy without entropy = -90.40546068 energy(sigma->0) = -90.39496018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3796848E-02 (-0.6824294E-03) number of electron 50.0000074 magnetization augmentation part 2.0404947 magnetization Broyden mixing: rms(total) = 0.14532E-01 rms(broyden)= 0.14530E-01 rms(prec ) = 0.32857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5465 2.6852 1.9523 1.0579 1.1291 1.2274 1.2274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2842.56658925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31697677 PAW double counting = 5734.43604127 -5673.00248007 entropy T*S EENTRO = 0.01563113 eigenvalues EBANDS = -568.34107050 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39350678 eV energy without entropy = -90.40913791 energy(sigma->0) = -90.39871715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3437453E-02 (-0.6649319E-03) number of electron 50.0000074 magnetization augmentation part 2.0447337 magnetization Broyden mixing: rms(total) = 0.12310E-01 rms(broyden)= 0.12300E-01 rms(prec ) = 0.22696E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5247 2.6958 2.5529 0.9506 1.1311 1.1311 1.1056 1.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2844.95062603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38611025 PAW double counting = 5731.78076506 -5670.33423209 entropy T*S EENTRO = 0.01555233 eigenvalues EBANDS = -566.04249763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39694423 eV energy without entropy = -90.41249656 energy(sigma->0) = -90.40212834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2844142E-02 (-0.1146367E-03) number of electron 50.0000074 magnetization augmentation part 2.0442472 magnetization Broyden mixing: rms(total) = 0.78419E-02 rms(broyden)= 0.78413E-02 rms(prec ) = 0.14802E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6706 3.4582 2.4959 2.0729 0.9291 1.0904 1.0904 1.1140 1.1140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2845.81868640 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36940249 PAW double counting = 5711.64167632 -5650.19122870 entropy T*S EENTRO = 0.01554649 eigenvalues EBANDS = -565.16448246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39978837 eV energy without entropy = -90.41533486 energy(sigma->0) = -90.40497053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.2957627E-02 (-0.1710444E-03) number of electron 50.0000074 magnetization augmentation part 2.0423690 magnetization Broyden mixing: rms(total) = 0.62179E-02 rms(broyden)= 0.62138E-02 rms(prec ) = 0.96534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7269 4.3874 2.5531 2.3141 1.1476 1.1476 1.0763 0.9025 1.0068 1.0068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2847.30230151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40709691 PAW double counting = 5724.13628277 -5662.68742560 entropy T*S EENTRO = 0.01550706 eigenvalues EBANDS = -563.71988951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40274600 eV energy without entropy = -90.41825305 energy(sigma->0) = -90.40791502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.2198538E-02 (-0.4815562E-04) number of electron 50.0000074 magnetization augmentation part 2.0414741 magnetization Broyden mixing: rms(total) = 0.42887E-02 rms(broyden)= 0.42871E-02 rms(prec ) = 0.62946E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7433 5.0623 2.6570 2.3194 1.0578 1.0578 1.3116 1.0869 1.0869 0.8967 0.8967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2847.77207366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41750544 PAW double counting = 5727.31844035 -5665.87214625 entropy T*S EENTRO = 0.01547187 eigenvalues EBANDS = -563.26012617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40494454 eV energy without entropy = -90.42041640 energy(sigma->0) = -90.41010182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1070895E-02 (-0.5651941E-04) number of electron 50.0000074 magnetization augmentation part 2.0430019 magnetization Broyden mixing: rms(total) = 0.34609E-02 rms(broyden)= 0.34576E-02 rms(prec ) = 0.48838E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8091 5.5984 2.8968 2.6141 1.6408 1.1259 1.1259 1.0454 1.0454 0.8669 0.9704 0.9704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2847.74475757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40788700 PAW double counting = 5723.25315834 -5661.80333109 entropy T*S EENTRO = 0.01546307 eigenvalues EBANDS = -563.28241905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40601543 eV energy without entropy = -90.42147850 energy(sigma->0) = -90.41116979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 726 total energy-change (2. order) :-0.9521117E-03 (-0.1796897E-04) number of electron 50.0000074 magnetization augmentation part 2.0433054 magnetization Broyden mixing: rms(total) = 0.22417E-02 rms(broyden)= 0.22411E-02 rms(prec ) = 0.29091E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8007 6.2267 2.9646 2.5048 1.9638 0.9675 0.9675 1.1211 1.1211 0.9731 0.9731 0.9604 0.8642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2847.81281084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40626558 PAW double counting = 5724.17635596 -5662.72639401 entropy T*S EENTRO = 0.01546954 eigenvalues EBANDS = -563.21383765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40696754 eV energy without entropy = -90.42243708 energy(sigma->0) = -90.41212406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1830679E-03 (-0.5006434E-05) number of electron 50.0000074 magnetization augmentation part 2.0432578 magnetization Broyden mixing: rms(total) = 0.14870E-02 rms(broyden)= 0.14865E-02 rms(prec ) = 0.19678E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8742 6.6187 3.4007 2.4483 2.2990 1.4361 1.1302 1.1302 1.0850 1.0850 0.9047 0.9047 0.9611 0.9611 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2847.76395706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40294416 PAW double counting = 5723.65791092 -5662.20750234 entropy T*S EENTRO = 0.01546881 eigenvalues EBANDS = -563.25999898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40715061 eV energy without entropy = -90.42261942 energy(sigma->0) = -90.41230688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2556014E-03 (-0.5136229E-05) number of electron 50.0000074 magnetization augmentation part 2.0428370 magnetization Broyden mixing: rms(total) = 0.36788E-03 rms(broyden)= 0.36648E-03 rms(prec ) = 0.58606E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9107 7.2867 3.9095 2.6379 2.3058 1.5882 0.9570 0.9570 1.1117 1.1117 1.0789 1.0789 0.9759 0.8751 0.8751 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2847.78004693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40392186 PAW double counting = 5725.42920166 -5663.97924233 entropy T*S EENTRO = 0.01546531 eigenvalues EBANDS = -563.24468968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40740621 eV energy without entropy = -90.42287153 energy(sigma->0) = -90.41256132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6263570E-04 (-0.4994693E-06) number of electron 50.0000074 magnetization augmentation part 2.0427990 magnetization Broyden mixing: rms(total) = 0.39565E-03 rms(broyden)= 0.39556E-03 rms(prec ) = 0.52732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9225 7.4873 4.1240 2.6626 2.2941 1.9336 0.9713 0.9713 1.1351 1.1351 1.1666 1.1666 0.9923 0.9923 0.9286 0.8768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2847.77024010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40365950 PAW double counting = 5725.56962151 -5664.11977387 entropy T*S EENTRO = 0.01546455 eigenvalues EBANDS = -563.25418431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40746885 eV energy without entropy = -90.42293339 energy(sigma->0) = -90.41262370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.4358631E-04 (-0.4504828E-06) number of electron 50.0000074 magnetization augmentation part 2.0427762 magnetization Broyden mixing: rms(total) = 0.26659E-03 rms(broyden)= 0.26655E-03 rms(prec ) = 0.33511E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9965 7.7699 4.7742 2.7469 2.7469 1.9760 1.6882 0.9679 0.9679 1.1555 1.1555 1.1439 1.1439 0.9529 0.9529 0.9002 0.9002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2847.76599520 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40377041 PAW double counting = 5725.34606628 -5663.89636441 entropy T*S EENTRO = 0.01546424 eigenvalues EBANDS = -563.25843765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40751243 eV energy without entropy = -90.42297668 energy(sigma->0) = -90.41266718 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1982672E-04 (-0.3962880E-06) number of electron 50.0000074 magnetization augmentation part 2.0428394 magnetization Broyden mixing: rms(total) = 0.16318E-03 rms(broyden)= 0.16306E-03 rms(prec ) = 0.20555E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9455 7.8056 4.8193 2.7952 2.7952 2.0981 1.7433 0.9724 0.9724 1.1511 1.1511 1.1054 1.1054 0.9625 0.9625 0.9056 0.8641 0.8641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2847.75221287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40305353 PAW double counting = 5724.72484462 -5663.27505569 entropy T*S EENTRO = 0.01546340 eigenvalues EBANDS = -563.27160913 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40753226 eV energy without entropy = -90.42299566 energy(sigma->0) = -90.41268673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2064077E-05 (-0.7167249E-07) number of electron 50.0000074 magnetization augmentation part 2.0428394 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.11283269 -Hartree energ DENC = -2847.75446589 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40316183 PAW double counting = 5724.67171706 -5663.22193289 entropy T*S EENTRO = 0.01546291 eigenvalues EBANDS = -563.26946122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40753432 eV energy without entropy = -90.42299723 energy(sigma->0) = -90.41268863 -------------------------------------------------------------------------------------------------------- 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 -79.6428 2 -79.7011 3 -79.6884 4 -79.6376 5 -93.1223 6 -93.0854 7 -93.0079 8 -92.7988 9 -39.6615 10 -39.6431 11 -39.6275 12 -39.6177 13 -39.6336 14 -39.6454 15 -39.6999 16 -39.7255 17 -39.8301 18 -43.9822 E-fermi : -5.7769 XC(G=0): -2.6513 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2145 2.00000 2 -24.0100 2.00000 3 -23.6756 2.00000 4 -23.3346 2.00000 5 -14.0662 2.00000 6 -13.4629 2.00000 7 -12.6097 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0.163E+02 0.163E+02 0.296E+02 -.587E-03 0.372E-03 0.120E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67698 2.40410 4.72353 0.015653 0.036486 0.005699 5.51533 4.75250 3.68400 0.003980 -0.001134 -0.026255 3.33626 3.79760 6.58249 -0.058406 0.010129 0.025700 2.69962 6.43976 6.19603 -0.128993 -0.069567 0.035696 3.28359 2.48978 5.59090 0.005447 -0.023788 -0.018092 5.98349 3.31368 4.30964 -0.007149 -0.026105 -0.007009 2.65054 5.14844 7.22735 0.008425 0.059446 -0.031615 5.29909 6.38036 3.74311 0.007637 0.022853 -0.016003 3.19292 1.25239 6.41387 -0.005890 0.029649 0.000407 2.13298 2.60206 4.64961 0.011589 0.006660 0.018219 6.71182 2.56440 3.25650 0.015759 -0.012141 -0.006336 6.82887 3.55311 5.51425 -0.007318 0.005408 0.001515 1.20181 4.91331 7.45816 0.014242 -0.048238 0.017966 3.41284 5.44083 8.47209 -0.021805 0.008488 0.024060 3.87530 6.70460 3.45736 -0.000914 0.002596 -0.034316 6.18166 7.03012 2.73489 0.028964 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2.948 0.010 4.203 5 0.671 0.956 0.306 1.934 6 0.671 0.958 0.308 1.937 7 0.673 0.960 0.300 1.933 8 0.687 0.979 0.206 1.872 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 162.825 User time (sec): 161.969 System time (sec): 0.856 Elapsed time (sec): 162.983 Maximum memory used (kb): 900144. Average memory used (kb): N/A Minor page faults: 166462 Major page faults: 0 Voluntary context switches: 2299