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 02:55:13 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 0.471 0.230 0.485- 5 1.64 6 1.66 2 0.537 0.487 0.451- 6 1.62 8 1.67 3 0.314 0.361 0.659- 7 1.63 5 1.64 4 0.294 0.588 0.526- 18 0.98 7 1.66 5 0.331 0.225 0.569- 10 1.48 9 1.48 3 1.64 1 1.64 6 0.595 0.335 0.452- 12 1.48 11 1.50 2 1.62 1 1.66 7 0.275 0.518 0.675- 13 1.50 14 1.50 3 1.63 4 1.66 8 0.522 0.652 0.431- 16 1.48 17 1.51 15 1.56 2 1.67 9 0.331 0.108 0.662- 5 1.48 10 0.219 0.216 0.473- 5 1.48 11 0.651 0.289 0.322- 6 1.50 12 0.699 0.326 0.558- 6 1.48 13 0.130 0.531 0.711- 7 1.50 14 0.368 0.585 0.773- 7 1.50 15 0.430 0.772 0.470- 8 1.56 16 0.520 0.665 0.283- 8 1.48 17 0.640 0.700 0.512- 8 1.51 18 0.283 0.685 0.521- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.471460040 0.229600030 0.484644060 0.537206400 0.487094990 0.451256450 0.314465120 0.360576180 0.658959580 0.294211960 0.588152790 0.526015410 0.330926960 0.224517420 0.569225890 0.594754830 0.335320990 0.452463980 0.274872950 0.517575440 0.675331830 0.521888830 0.652368290 0.430559800 0.331304380 0.108362050 0.661597280 0.218955910 0.216039610 0.472882880 0.651297540 0.288741380 0.321570870 0.698524840 0.325825820 0.557657720 0.129964640 0.531474430 0.710647510 0.367850310 0.584521690 0.772695230 0.430122700 0.771709870 0.469863440 0.519684120 0.665322300 0.283260160 0.639837510 0.700137540 0.511673650 0.282757000 0.685177080 0.520752290 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) 0.47146004 0.22960003 0.48464406 0.53720640 0.48709499 0.45125645 0.31446512 0.36057618 0.65895958 0.29421196 0.58815279 0.52601541 0.33092696 0.22451742 0.56922589 0.59475483 0.33532099 0.45246398 0.27487295 0.51757544 0.67533183 0.52188883 0.65236829 0.43055980 0.33130438 0.10836205 0.66159728 0.21895591 0.21603961 0.47288288 0.65129754 0.28874138 0.32157087 0.69852484 0.32582582 0.55765772 0.12996464 0.53147443 0.71064751 0.36785031 0.58452169 0.77269523 0.43012270 0.77170987 0.46986344 0.51968412 0.66532230 0.28326016 0.63983751 0.70013754 0.51167365 0.28275700 0.68517708 0.52075229 position of ions in cartesian coordinates (Angst): 4.71460040 2.29600030 4.84644060 5.37206400 4.87094990 4.51256450 3.14465120 3.60576180 6.58959580 2.94211960 5.88152790 5.26015410 3.30926960 2.24517420 5.69225890 5.94754830 3.35320990 4.52463980 2.74872950 5.17575440 6.75331830 5.21888830 6.52368290 4.30559800 3.31304380 1.08362050 6.61597280 2.18955910 2.16039610 4.72882880 6.51297540 2.88741380 3.21570870 6.98524840 3.25825820 5.57657720 1.29964640 5.31474430 7.10647510 3.67850310 5.84521690 7.72695230 4.30122700 7.71709870 4.69863440 5.19684120 6.65322300 2.83260160 6.39837510 7.00137540 5.11673650 2.82757000 6.85177080 5.20752290 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4069 (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 : 640 total energy-change (2. order) : 0.3681566E+03 (-0.1433901E+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 = 1091.86693774 -Hartree energ DENC = -2885.59738222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25637322 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01853726 eigenvalues EBANDS = -271.07560128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.15660819 eV energy without entropy = 368.17514545 energy(sigma->0) = 368.16278727 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3652440E+03 (-0.3522436E+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 = 1091.86693774 -Hartree energ DENC = -2885.59738222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25637322 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00769205 eigenvalues EBANDS = -636.34578850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.91265028 eV energy without entropy = 2.90495823 energy(sigma->0) = 2.91008627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.9734719E+02 (-0.9696565E+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 = 1091.86693774 -Hartree energ DENC = -2885.59738222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25637322 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01228640 eigenvalues EBANDS = -733.69757599 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.43454286 eV energy without entropy = -94.44682926 energy(sigma->0) = -94.43863833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4773277E+01 (-0.4760162E+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 = 1091.86693774 -Hartree energ DENC = -2885.59738222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25637322 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01172419 eigenvalues EBANDS = -738.47029121 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.20782030 eV energy without entropy = -99.21954448 energy(sigma->0) = -99.21172836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1002569E+00 (-0.1002146E+00) number of electron 50.0000028 magnetization augmentation part 2.6749062 magnetization Broyden mixing: rms(total) = 0.22129E+01 rms(broyden)= 0.22118E+01 rms(prec ) = 0.27205E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -2885.59738222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.25637322 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01170886 eigenvalues EBANDS = -738.57053282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.30807723 eV energy without entropy = -99.31978609 energy(sigma->0) = -99.31198018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8527428E+01 (-0.2987089E+01) number of electron 50.0000026 magnetization augmentation part 2.1210297 magnetization Broyden mixing: rms(total) = 0.11505E+01 rms(broyden)= 0.11502E+01 rms(prec ) = 0.12867E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1803 1.1803 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -2987.06570749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.87258684 PAW double counting = 3085.90488512 -3024.28430054 entropy T*S EENTRO = 0.02577213 eigenvalues EBANDS = -633.73597385 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78064886 eV energy without entropy = -90.80642099 energy(sigma->0) = -90.78923957 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8385814E+00 (-0.1783913E+00) number of electron 50.0000026 magnetization augmentation part 2.0297217 magnetization Broyden mixing: rms(total) = 0.47527E+00 rms(broyden)= 0.47519E+00 rms(prec ) = 0.58302E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2575 1.1408 1.3743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3013.56992637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.95340229 PAW double counting = 4687.21733329 -4625.71608376 entropy T*S EENTRO = 0.02458977 eigenvalues EBANDS = -608.35347163 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.94206749 eV energy without entropy = -89.96665726 energy(sigma->0) = -89.95026408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3783945E+00 (-0.5508490E-01) number of electron 50.0000025 magnetization augmentation part 2.0530258 magnetization Broyden mixing: rms(total) = 0.17165E+00 rms(broyden)= 0.17164E+00 rms(prec ) = 0.23654E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 2.1741 1.0899 1.0899 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3028.15185636 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.13211723 PAW double counting = 5350.73122191 -5289.22588638 entropy T*S EENTRO = 0.02466305 eigenvalues EBANDS = -594.57602138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.56367301 eV energy without entropy = -89.58833606 energy(sigma->0) = -89.57189403 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9112923E-01 (-0.1401939E-01) number of electron 50.0000025 magnetization augmentation part 2.0549952 magnetization Broyden mixing: rms(total) = 0.50758E-01 rms(broyden)= 0.50698E-01 rms(prec ) = 0.97871E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3545 2.2721 1.1243 1.1243 0.8974 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3044.05641968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12193050 PAW double counting = 5653.52773886 -5592.07453578 entropy T*S EENTRO = 0.02448880 eigenvalues EBANDS = -579.51783540 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47254378 eV energy without entropy = -89.49703258 energy(sigma->0) = -89.48070671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9143345E-02 (-0.2045208E-02) number of electron 50.0000024 magnetization augmentation part 2.0503672 magnetization Broyden mixing: rms(total) = 0.31227E-01 rms(broyden)= 0.31203E-01 rms(prec ) = 0.67633E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4027 2.2912 1.8798 1.0635 1.0635 0.7155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3049.13198074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33745184 PAW double counting = 5677.50508243 -5616.06040601 entropy T*S EENTRO = 0.02410194 eigenvalues EBANDS = -574.63973882 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.46340043 eV energy without entropy = -89.48750238 energy(sigma->0) = -89.47143442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.4576456E-03 (-0.1061859E-02) number of electron 50.0000025 magnetization augmentation part 2.0475921 magnetization Broyden mixing: rms(total) = 0.17838E-01 rms(broyden)= 0.17835E-01 rms(prec ) = 0.41442E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4919 2.4772 2.4772 1.1592 1.1592 0.9669 0.7118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3054.52297057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49501058 PAW double counting = 5661.72125099 -5600.26208029 entropy T*S EENTRO = 0.02403440 eigenvalues EBANDS = -569.42027684 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.46294279 eV energy without entropy = -89.48697719 energy(sigma->0) = -89.47095425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.3903409E-02 (-0.4571355E-03) number of electron 50.0000025 magnetization augmentation part 2.0503458 magnetization Broyden mixing: rms(total) = 0.11252E-01 rms(broyden)= 0.11247E-01 rms(prec ) = 0.24501E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4611 2.6227 2.5232 1.1487 1.1487 1.0703 0.9956 0.7184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3057.21691336 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51593583 PAW double counting = 5624.70528028 -5563.21896693 entropy T*S EENTRO = 0.02392442 eigenvalues EBANDS = -566.77819537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.46684620 eV energy without entropy = -89.49077062 energy(sigma->0) = -89.47482100 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 687 total energy-change (2. order) :-0.2767645E-02 (-0.9583536E-04) number of electron 50.0000025 magnetization augmentation part 2.0494104 magnetization Broyden mixing: rms(total) = 0.70919E-02 rms(broyden)= 0.70909E-02 rms(prec ) = 0.16425E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5924 3.3832 2.4937 1.8486 1.1388 1.1388 1.0775 0.9359 0.7223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3058.88693289 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55991565 PAW double counting = 5628.53298206 -5567.04573914 entropy T*S EENTRO = 0.02397861 eigenvalues EBANDS = -565.15590705 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.46961384 eV energy without entropy = -89.49359245 energy(sigma->0) = -89.47760671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.3976054E-02 (-0.1447108E-03) number of electron 50.0000025 magnetization augmentation part 2.0487493 magnetization Broyden mixing: rms(total) = 0.47462E-02 rms(broyden)= 0.47425E-02 rms(prec ) = 0.92009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6164 4.0739 2.5314 2.1432 1.0955 1.0955 0.7248 0.9047 0.9892 0.9892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3060.41969708 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57760147 PAW double counting = 5626.80738823 -5565.31626909 entropy T*S EENTRO = 0.02404210 eigenvalues EBANDS = -563.64874446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47358990 eV energy without entropy = -89.49763199 energy(sigma->0) = -89.48160393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.1772840E-02 (-0.2056247E-04) number of electron 50.0000025 magnetization augmentation part 2.0488197 magnetization Broyden mixing: rms(total) = 0.29188E-02 rms(broyden)= 0.29184E-02 rms(prec ) = 0.59216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7178 4.9533 2.5601 2.3310 1.1844 1.1844 1.1765 1.1765 0.7292 1.0002 0.8826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3060.69382281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57438362 PAW double counting = 5625.57794794 -5564.08602397 entropy T*S EENTRO = 0.02399798 eigenvalues EBANDS = -563.37393443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47536274 eV energy without entropy = -89.49936071 energy(sigma->0) = -89.48336206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 791 total energy-change (2. order) :-0.2420949E-02 (-0.5738009E-04) number of electron 50.0000025 magnetization augmentation part 2.0489392 magnetization Broyden mixing: rms(total) = 0.31989E-02 rms(broyden)= 0.31964E-02 rms(prec ) = 0.47539E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8107 6.0684 2.7847 2.1412 1.9517 1.1287 1.1287 0.7278 0.9297 0.9297 1.0637 1.0637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3060.93842449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57168422 PAW double counting = 5625.78233517 -5564.29113677 entropy T*S EENTRO = 0.02397023 eigenvalues EBANDS = -563.12830099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47778368 eV energy without entropy = -89.50175391 energy(sigma->0) = -89.48577376 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.8168026E-03 (-0.1475979E-04) number of electron 50.0000025 magnetization augmentation part 2.0490002 magnetization Broyden mixing: rms(total) = 0.13747E-02 rms(broyden)= 0.13738E-02 rms(prec ) = 0.22735E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7544 6.2210 2.7963 2.3047 1.8979 1.0907 1.0907 1.1406 1.1406 0.7280 0.9358 0.8532 0.8532 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3060.90453138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56580359 PAW double counting = 5625.92376032 -5564.43241268 entropy T*S EENTRO = 0.02399970 eigenvalues EBANDS = -563.15730898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47860049 eV energy without entropy = -89.50260019 energy(sigma->0) = -89.48660039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.5343708E-03 (-0.9256764E-05) number of electron 50.0000025 magnetization augmentation part 2.0489593 magnetization Broyden mixing: rms(total) = 0.10813E-02 rms(broyden)= 0.10802E-02 rms(prec ) = 0.16610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8714 7.0217 3.4112 2.5703 2.0725 1.4713 0.9879 0.9879 1.1240 1.1240 0.7273 0.9509 0.9396 0.9396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3060.93673547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56648756 PAW double counting = 5627.81609248 -5566.32474273 entropy T*S EENTRO = 0.02399690 eigenvalues EBANDS = -563.12632253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47913486 eV energy without entropy = -89.50313175 energy(sigma->0) = -89.48713382 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 554 total energy-change (2. order) :-0.3462683E-03 (-0.3251790E-05) number of electron 50.0000025 magnetization augmentation part 2.0489541 magnetization Broyden mixing: rms(total) = 0.83191E-03 rms(broyden)= 0.83161E-03 rms(prec ) = 0.11335E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8572 7.3154 3.7167 2.5740 2.1992 1.3918 1.0312 1.0312 1.1068 1.1068 0.7280 0.9198 0.9198 0.9800 0.9800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3060.92720674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56566222 PAW double counting = 5628.18494021 -5566.69367927 entropy T*S EENTRO = 0.02399278 eigenvalues EBANDS = -563.13527927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47948113 eV energy without entropy = -89.50347391 energy(sigma->0) = -89.48747872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.7853787E-04 (-0.1529009E-05) number of electron 50.0000025 magnetization augmentation part 2.0489735 magnetization Broyden mixing: rms(total) = 0.34597E-03 rms(broyden)= 0.34528E-03 rms(prec ) = 0.51948E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9085 7.4959 4.0913 2.5085 2.4271 1.5761 1.5761 1.0338 1.0338 1.1489 1.1489 1.0103 1.0103 0.7275 0.9603 0.8783 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3060.91387133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56490315 PAW double counting = 5627.64689371 -5566.15556647 entropy T*S EENTRO = 0.02398958 eigenvalues EBANDS = -563.14799724 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47955966 eV energy without entropy = -89.50354924 energy(sigma->0) = -89.48755619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.8424983E-04 (-0.1494069E-05) number of electron 50.0000025 magnetization augmentation part 2.0489910 magnetization Broyden mixing: rms(total) = 0.40343E-03 rms(broyden)= 0.40319E-03 rms(prec ) = 0.52348E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9163 7.7161 4.6105 2.7688 2.4948 1.9715 1.0196 1.0196 1.0716 1.0716 1.1391 1.1391 1.1702 0.7272 0.9478 0.8965 0.8965 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3060.90740230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56479245 PAW double counting = 5627.31719534 -5565.82593947 entropy T*S EENTRO = 0.02399352 eigenvalues EBANDS = -563.15437239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47964391 eV energy without entropy = -89.50363744 energy(sigma->0) = -89.48764176 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.1351405E-04 (-0.2211224E-06) number of electron 50.0000025 magnetization augmentation part 2.0489578 magnetization Broyden mixing: rms(total) = 0.29094E-03 rms(broyden)= 0.29092E-03 rms(prec ) = 0.37385E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9007 7.7896 4.6422 2.7497 2.5451 2.0116 1.2298 1.2298 1.0816 1.0816 1.3337 1.1211 1.1211 0.9581 0.9581 0.7274 0.8479 0.8841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3060.91121771 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56516336 PAW double counting = 5627.38158558 -5565.89038655 entropy T*S EENTRO = 0.02399301 eigenvalues EBANDS = -563.15088405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47965743 eV energy without entropy = -89.50365044 energy(sigma->0) = -89.48765510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 392 total energy-change (2. order) :-0.6989462E-05 (-0.2859424E-06) number of electron 50.0000025 magnetization augmentation part 2.0489578 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.86693774 -Hartree energ DENC = -3060.91016628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56513693 PAW double counting = 5627.37953496 -5565.88831370 entropy T*S EENTRO = 0.02399180 eigenvalues EBANDS = -563.15193706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.47966442 eV energy without entropy = -89.50365622 energy(sigma->0) = -89.48766168 -------------------------------------------------------------------------------------------------------- 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 -79.4743 2 -79.4541 3 -79.8333 4 -80.0732 5 -93.0702 6 -92.9516 7 -93.2907 8 -92.9291 9 -39.6804 10 -39.5959 11 -39.4358 12 -39.4667 13 -39.7574 14 -39.8258 15 -39.3727 16 -39.5612 17 -39.2851 18 -44.1771 E-fermi : -5.5611 XC(G=0): -2.6102 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.6082 2.00000 2 -24.0128 2.00000 3 -23.6445 2.00000 4 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-.139E+02 0.345E+02 0.219E+02 0.549E-03 -.274E-02 -.322E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71460 2.29600 4.84644 0.107931 0.058104 0.105565 5.37206 4.87095 4.51256 -0.364518 0.561449 -0.011239 3.14465 3.60576 6.58960 -0.066330 0.156806 0.327381 2.94212 5.88153 5.26015 -0.209920 0.199536 -0.190470 3.30927 2.24517 5.69226 0.131474 -0.055356 -0.209917 5.94755 3.35321 4.52464 -0.131810 -0.401792 -0.134908 2.74873 5.17575 6.75332 -0.188801 0.007545 0.156837 5.21889 6.52368 4.30560 0.564282 0.280651 0.269356 3.31304 1.08362 6.61597 0.060094 -0.023875 0.037938 2.18956 2.16040 4.72883 -0.142246 -0.039349 -0.097720 6.51298 2.88741 3.21571 -0.108350 0.267376 0.079038 6.98525 3.25826 5.57658 0.089928 -0.029184 0.160741 1.29965 5.31474 7.10648 0.179234 -0.046308 0.183807 3.67850 5.84522 7.72695 -0.204359 -0.187418 -0.049091 4.30123 7.71710 4.69863 0.055346 -0.673771 -0.037912 5.19684 6.65322 2.83260 0.221834 0.130337 -0.204167 6.39838 7.00138 5.11674 0.079379 -0.017217 -0.402138 2.82757 6.85177 5.20752 -0.073169 -0.187534 0.016898 ----------------------------------------------------------------------------------- total drift: -0.000355 0.011042 -0.007760 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.4796644174 eV energy without entropy= -89.5036562181 energy(sigma->0) = -89.48766168 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.967 0.005 4.210 2 1.230 2.981 0.004 4.216 3 1.232 2.988 0.005 4.225 4 1.250 2.947 0.010 4.206 5 0.673 0.962 0.311 1.946 6 0.669 0.955 0.312 1.935 7 0.674 0.959 0.300 1.933 8 0.673 0.921 0.203 1.797 9 0.153 0.001 0.000 0.153 10 0.154 0.001 0.000 0.154 11 0.151 0.001 0.000 0.151 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.150 0.001 0.000 0.151 15 0.148 0.001 0.000 0.148 16 0.152 0.001 0.000 0.153 17 0.149 0.001 0.000 0.150 18 0.150 0.006 0.000 0.156 -------------------------------------------------- tot 9.15 15.69 1.15 25.99 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.807 User time (sec): 158.903 System time (sec): 0.904 Elapsed time (sec): 159.992 Maximum memory used (kb): 888180. Average memory used (kb): N/A Minor page faults: 148865 Major page faults: 0 Voluntary context switches: 2657