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 04:39:03 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 0.240 0.494- 6 1.64 5 1.64 2 0.599 0.464 0.419- 6 1.64 8 1.65 3 0.304 0.348 0.682- 5 1.65 7 1.65 4 0.353 0.543 0.507- 7 1.65 8 1.65 5 0.332 0.222 0.579- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.617 0.304 0.451- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.291 0.510 0.655- 13 1.48 14 1.48 4 1.65 3 1.65 8 0.495 0.591 0.437- 16 1.49 17 1.49 2 1.65 4 1.65 9 0.345 0.100 0.663- 5 1.48 10 0.222 0.213 0.479- 5 1.49 11 0.665 0.237 0.328- 6 1.49 12 0.713 0.282 0.564- 6 1.49 13 0.148 0.549 0.657- 7 1.48 14 0.369 0.584 0.757- 7 1.48 15 0.347 0.902 0.496- 18 0.75 16 0.460 0.648 0.305- 8 1.49 17 0.561 0.691 0.526- 8 1.49 18 0.317 0.842 0.531- 15 0.75 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) 0.471367600 0.240432390 0.493647260 0.599451770 0.464215140 0.418947880 0.304215220 0.347997580 0.682462750 0.353244650 0.543480100 0.506628640 0.332398000 0.222354450 0.579243440 0.616540140 0.304071700 0.451323230 0.290734420 0.510289770 0.655239360 0.495410930 0.590932990 0.437403970 0.344940140 0.100218720 0.662678160 0.222051910 0.213032520 0.479048810 0.664649480 0.236583130 0.328049090 0.712732370 0.282491870 0.563545470 0.147711860 0.548778160 0.657051890 0.368758550 0.584188900 0.757256760 0.347385710 0.901808170 0.496405070 0.460248710 0.647898630 0.304720200 0.561058030 0.691351550 0.526209110 0.317186500 0.842392040 0.531196690 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) 0.47136760 0.24043239 0.49364726 0.59945177 0.46421514 0.41894788 0.30421522 0.34799758 0.68246275 0.35324465 0.54348010 0.50662864 0.33239800 0.22235445 0.57924344 0.61654014 0.30407170 0.45132323 0.29073442 0.51028977 0.65523936 0.49541093 0.59093299 0.43740397 0.34494014 0.10021872 0.66267816 0.22205191 0.21303252 0.47904881 0.66464948 0.23658313 0.32804909 0.71273237 0.28249187 0.56354547 0.14771186 0.54877816 0.65705189 0.36875855 0.58418890 0.75725676 0.34738571 0.90180817 0.49640507 0.46024871 0.64789863 0.30472020 0.56105803 0.69135155 0.52620911 0.31718650 0.84239204 0.53119669 position of ions in cartesian coordinates (Angst): 4.71367600 2.40432390 4.93647260 5.99451770 4.64215140 4.18947880 3.04215220 3.47997580 6.82462750 3.53244650 5.43480100 5.06628640 3.32398000 2.22354450 5.79243440 6.16540140 3.04071700 4.51323230 2.90734420 5.10289770 6.55239360 4.95410930 5.90932990 4.37403970 3.44940140 1.00218720 6.62678160 2.22051910 2.13032520 4.79048810 6.64649480 2.36583130 3.28049090 7.12732370 2.82491870 5.63545470 1.47711860 5.48778160 6.57051890 3.68758550 5.84188900 7.57256760 3.47385710 9.01808170 4.96405070 4.60248710 6.47898630 3.04720200 5.61058030 6.91351550 5.26209110 3.17186500 8.42392040 5.31196690 -------------------------------------------------------------------------------------------------------- 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 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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 1334 Maximum index for augmentation-charges 4061 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3711293E+03 (-0.1432062E+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 = 1107.54922228 -Hartree energ DENC = -2899.31354001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16108000 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00065535 eigenvalues EBANDS = -269.99295008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.12928554 eV energy without entropy = 371.12863019 energy(sigma->0) = 371.12906709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3679267E+03 (-0.3553036E+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 = 1107.54922228 -Hartree energ DENC = -2899.31354001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16108000 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00693784 eigenvalues EBANDS = -637.92589971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.20261840 eV energy without entropy = 3.19568056 energy(sigma->0) = 3.20030579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9947579E+02 (-0.9915299E+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 = 1107.54922228 -Hartree energ DENC = -2899.31354001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16108000 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01449454 eigenvalues EBANDS = -737.40924885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.27317404 eV energy without entropy = -96.28766858 energy(sigma->0) = -96.27800556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4750554E+01 (-0.4738762E+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 = 1107.54922228 -Hartree energ DENC = -2899.31354001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16108000 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01760437 eigenvalues EBANDS = -742.16291240 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.02372776 eV energy without entropy = -101.04133214 energy(sigma->0) = -101.02959589 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9873823E-01 (-0.9866941E-01) number of electron 49.9999987 magnetization augmentation part 2.6883666 magnetization Broyden mixing: rms(total) = 0.22591E+01 rms(broyden)= 0.22582E+01 rms(prec ) = 0.27600E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -2899.31354001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.16108000 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01735111 eigenvalues EBANDS = -742.26139737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.12246599 eV energy without entropy = -101.13981711 energy(sigma->0) = -101.12824970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8569191E+01 (-0.3045660E+01) number of electron 49.9999989 magnetization augmentation part 2.1223109 magnetization Broyden mixing: rms(total) = 0.11857E+01 rms(broyden)= 0.11853E+01 rms(prec ) = 0.13175E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1913 1.1913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3000.34623876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.94927670 PAW double counting = 3146.05870722 -3084.42842370 entropy T*S EENTRO = 0.02095586 eigenvalues EBANDS = -637.99192584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.55327504 eV energy without entropy = -92.57423091 energy(sigma->0) = -92.56026033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8494044E+00 (-0.1720915E+00) number of electron 49.9999989 magnetization augmentation part 2.0363508 magnetization Broyden mixing: rms(total) = 0.47809E+00 rms(broyden)= 0.47803E+00 rms(prec ) = 0.58150E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2762 1.1135 1.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3026.69731148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.11129043 PAW double counting = 4850.31652325 -4788.80644385 entropy T*S EENTRO = 0.01827088 eigenvalues EBANDS = -612.83057334 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70387064 eV energy without entropy = -91.72214152 energy(sigma->0) = -91.70996094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3696246E+00 (-0.5251353E-01) number of electron 49.9999989 magnetization augmentation part 2.0554502 magnetization Broyden mixing: rms(total) = 0.16354E+00 rms(broyden)= 0.16353E+00 rms(prec ) = 0.22216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4753 2.2006 1.1126 1.1126 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3042.16188885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.39260964 PAW double counting = 5608.92772773 -5547.42718246 entropy T*S EENTRO = 0.01589719 eigenvalues EBANDS = -598.26578278 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33424605 eV energy without entropy = -91.35014325 energy(sigma->0) = -91.33954512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8100831E-01 (-0.1310394E-01) number of electron 49.9999989 magnetization augmentation part 2.0581130 magnetization Broyden mixing: rms(total) = 0.41939E-01 rms(broyden)= 0.41918E-01 rms(prec ) = 0.84540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5738 2.4301 1.1003 1.1003 1.6644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3057.89260722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38921747 PAW double counting = 5908.87550813 -5847.42821736 entropy T*S EENTRO = 0.01560039 eigenvalues EBANDS = -583.39711262 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25323774 eV energy without entropy = -91.26883813 energy(sigma->0) = -91.25843787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 746 total energy-change (2. order) : 0.8332010E-02 (-0.4313161E-02) number of electron 49.9999989 magnetization augmentation part 2.0474631 magnetization Broyden mixing: rms(total) = 0.29795E-01 rms(broyden)= 0.29784E-01 rms(prec ) = 0.52790E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6560 2.4925 2.4925 0.9566 1.1691 1.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3067.58074892 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76765345 PAW double counting = 5923.53306618 -5862.10068921 entropy T*S EENTRO = 0.01617886 eigenvalues EBANDS = -574.06473957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24490573 eV energy without entropy = -91.26108459 energy(sigma->0) = -91.25029868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4216699E-02 (-0.1205500E-02) number of electron 49.9999989 magnetization augmentation part 2.0543985 magnetization Broyden mixing: rms(total) = 0.13721E-01 rms(broyden)= 0.13713E-01 rms(prec ) = 0.29339E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6486 2.7843 1.9014 1.9014 0.9599 1.1723 1.1723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3069.00876773 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68465218 PAW double counting = 5845.10398779 -5783.62539162 entropy T*S EENTRO = 0.01628316 eigenvalues EBANDS = -572.60425969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.24912243 eV energy without entropy = -91.26540559 energy(sigma->0) = -91.25455015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.2933446E-02 (-0.2700409E-03) number of electron 49.9999989 magnetization augmentation part 2.0541414 magnetization Broyden mixing: rms(total) = 0.95835E-02 rms(broyden)= 0.95827E-02 rms(prec ) = 0.18452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7842 3.6144 2.5413 2.0496 1.1559 1.1559 0.9652 1.0067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3071.99846018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78826073 PAW double counting = 5864.35029072 -5802.87106225 entropy T*S EENTRO = 0.01625839 eigenvalues EBANDS = -569.72171677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25205587 eV energy without entropy = -91.26831427 energy(sigma->0) = -91.25747534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3778662E-02 (-0.1329658E-03) number of electron 49.9999989 magnetization augmentation part 2.0527334 magnetization Broyden mixing: rms(total) = 0.48080E-02 rms(broyden)= 0.48060E-02 rms(prec ) = 0.91829E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7715 3.9137 2.5233 2.0681 0.9321 1.1781 1.1781 1.1891 1.1891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3073.63143328 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79702839 PAW double counting = 5858.55726360 -5797.07541421 entropy T*S EENTRO = 0.01631705 eigenvalues EBANDS = -568.10396957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25583454 eV energy without entropy = -91.27215159 energy(sigma->0) = -91.26127355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 797 total energy-change (2. order) :-0.3076352E-02 (-0.5747702E-04) number of electron 49.9999989 magnetization augmentation part 2.0531199 magnetization Broyden mixing: rms(total) = 0.32956E-02 rms(broyden)= 0.32938E-02 rms(prec ) = 0.58625E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8752 5.2023 2.4926 2.4926 0.9050 1.2015 1.2015 1.1479 1.1169 1.1169 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3074.05933407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79715325 PAW double counting = 5863.23104283 -5801.74983649 entropy T*S EENTRO = 0.01644893 eigenvalues EBANDS = -567.67875881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25891089 eV energy without entropy = -91.27535981 energy(sigma->0) = -91.26439386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1502013E-02 (-0.2560836E-04) number of electron 49.9999989 magnetization augmentation part 2.0520655 magnetization Broyden mixing: rms(total) = 0.31368E-02 rms(broyden)= 0.31357E-02 rms(prec ) = 0.46243E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8715 5.7592 2.7022 2.2760 1.7931 0.9150 0.9150 1.1098 1.1098 1.0671 1.0671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3074.45812583 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81003364 PAW double counting = 5869.16020670 -5807.68256554 entropy T*S EENTRO = 0.01644468 eigenvalues EBANDS = -567.29078003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26041290 eV energy without entropy = -91.27685758 energy(sigma->0) = -91.26589446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.1077581E-02 (-0.1614352E-04) number of electron 49.9999989 magnetization augmentation part 2.0524184 magnetization Broyden mixing: rms(total) = 0.12646E-02 rms(broyden)= 0.12634E-02 rms(prec ) = 0.22595E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9888 6.7682 3.1440 2.5210 2.0208 1.1654 1.1654 1.1663 0.9450 0.9450 1.0179 1.0179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3074.36639439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79901986 PAW double counting = 5864.53926379 -5803.06017486 entropy T*S EENTRO = 0.01640483 eigenvalues EBANDS = -567.37398319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26149048 eV energy without entropy = -91.27789531 energy(sigma->0) = -91.26695876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.6972483E-03 (-0.7350668E-05) number of electron 49.9999989 magnetization augmentation part 2.0528514 magnetization Broyden mixing: rms(total) = 0.11773E-02 rms(broyden)= 0.11769E-02 rms(prec ) = 0.16208E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0108 6.9977 3.4060 2.4009 2.4009 1.4943 1.1105 1.1105 1.1119 1.1119 0.9281 1.0286 1.0286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3074.31944705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79470052 PAW double counting = 5863.39321115 -5801.91318245 entropy T*S EENTRO = 0.01640648 eigenvalues EBANDS = -567.41824986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26218773 eV energy without entropy = -91.27859421 energy(sigma->0) = -91.26765656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2869425E-03 (-0.4361856E-05) number of electron 49.9999989 magnetization augmentation part 2.0528530 magnetization Broyden mixing: rms(total) = 0.88927E-03 rms(broyden)= 0.88873E-03 rms(prec ) = 0.11566E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0403 7.2598 4.0318 2.5538 2.5538 1.7677 1.0453 1.0453 1.1573 1.1573 1.0740 1.0740 0.9017 0.9017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3074.28674085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79303933 PAW double counting = 5863.00601963 -5801.52574597 entropy T*S EENTRO = 0.01642529 eigenvalues EBANDS = -567.44984558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26247467 eV energy without entropy = -91.27889996 energy(sigma->0) = -91.26794977 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.8218677E-04 (-0.9743809E-06) number of electron 49.9999989 magnetization augmentation part 2.0527154 magnetization Broyden mixing: rms(total) = 0.41925E-03 rms(broyden)= 0.41913E-03 rms(prec ) = 0.55305E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0115 7.5868 4.2870 2.6945 2.3275 1.9688 1.0729 1.0729 1.1419 1.1419 1.0700 1.0700 0.9483 0.8894 0.8894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3074.30481276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79450488 PAW double counting = 5863.55762388 -5802.07762285 entropy T*S EENTRO = 0.01641200 eigenvalues EBANDS = -567.43303549 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26255686 eV energy without entropy = -91.27896886 energy(sigma->0) = -91.26802753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2264170E-04 (-0.9504506E-06) number of electron 49.9999989 magnetization augmentation part 2.0525653 magnetization Broyden mixing: rms(total) = 0.27413E-03 rms(broyden)= 0.27353E-03 rms(prec ) = 0.37617E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0169 7.8232 4.4886 2.6620 2.4875 1.6625 1.6625 1.0557 1.0557 1.1798 1.1798 1.1248 1.1248 0.9176 0.9176 0.9120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3074.31948651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79563241 PAW double counting = 5863.97010263 -5802.49031419 entropy T*S EENTRO = 0.01640797 eigenvalues EBANDS = -567.41929530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26257950 eV energy without entropy = -91.27898747 energy(sigma->0) = -91.26804883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.2487302E-04 (-0.2824650E-06) number of electron 49.9999989 magnetization augmentation part 2.0526034 magnetization Broyden mixing: rms(total) = 0.80637E-04 rms(broyden)= 0.80587E-04 rms(prec ) = 0.12436E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0214 7.9474 4.7833 2.7775 2.5757 2.0881 1.8241 1.0583 1.0583 1.1400 1.1400 1.0952 1.0952 0.9885 0.9885 0.9377 0.8441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3074.30258274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79468951 PAW double counting = 5863.87518425 -5802.39525964 entropy T*S EENTRO = 0.01641419 eigenvalues EBANDS = -567.43542343 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26260437 eV energy without entropy = -91.27901856 energy(sigma->0) = -91.26807577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.7908129E-05 (-0.1568261E-06) number of electron 49.9999989 magnetization augmentation part 2.0526034 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1107.54922228 -Hartree energ DENC = -3074.30408536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79478492 PAW double counting = 5863.91163964 -5802.43173309 entropy T*S EENTRO = 0.01641433 eigenvalues EBANDS = -567.43400619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26261228 eV energy without entropy = -91.27902661 energy(sigma->0) = -91.26808373 -------------------------------------------------------------------------------------------------------- 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 -79.6918 2 -79.7342 3 -79.6991 4 -79.7861 5 -93.1215 6 -93.1654 7 -93.1829 8 -93.1940 9 -39.6461 10 -39.6048 11 -39.6722 12 -39.6594 13 -39.8056 14 -39.8047 15 -40.5614 16 -39.7355 17 -39.6520 18 -40.5637 E-fermi : -5.7348 XC(G=0): -2.5782 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3719 2.00000 2 -23.8428 2.00000 3 -23.7653 2.00000 4 -23.2623 2.00000 5 -14.2061 2.00000 6 -13.1261 2.00000 7 -12.9211 2.00000 8 -11.0179 2.00000 9 -10.4059 2.00000 10 -9.6285 2.00000 11 -9.4064 2.00000 12 -9.3142 2.00000 13 -9.2174 2.00000 14 -9.0437 2.00000 15 -8.7447 2.00000 16 -8.6232 2.00000 17 -8.1284 2.00000 18 -7.7223 2.00000 19 -7.4876 2.00000 20 -7.2435 2.00000 21 -6.9832 2.00000 22 -6.9359 2.00000 23 -6.2747 2.00091 24 -6.1379 2.01520 25 -5.8924 1.97386 26 0.1957 0.00000 27 0.3414 0.00000 28 0.5488 0.00000 29 0.5655 0.00000 30 0.6796 0.00000 31 1.1757 0.00000 32 1.3844 0.00000 33 1.5159 0.00000 34 1.5745 0.00000 35 1.7643 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3724 2.00000 2 -23.8434 2.00000 3 -23.7657 2.00000 4 -23.2628 2.00000 5 -14.2063 2.00000 6 -13.1265 2.00000 7 -12.9215 2.00000 8 -11.0184 2.00000 9 -10.4047 2.00000 10 -9.6298 2.00000 11 -9.4059 2.00000 12 -9.3165 2.00000 13 -9.2186 2.00000 14 -9.0439 2.00000 15 -8.7439 2.00000 16 -8.6243 2.00000 17 -8.1287 2.00000 18 -7.7234 2.00000 19 -7.4887 2.00000 20 -7.2434 2.00000 21 -6.9842 2.00000 22 -6.9366 2.00000 23 -6.2743 2.00092 24 -6.1380 2.01516 25 -5.8978 1.98764 26 0.2966 0.00000 27 0.3310 0.00000 28 0.4818 0.00000 29 0.6911 0.00000 30 0.7736 0.00000 31 0.9883 0.00000 32 1.2903 0.00000 33 1.5059 0.00000 34 1.5845 0.00000 35 1.7060 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.323E+02 0.173E+03 0.624E+02 0.308E+02 -.182E+03 -.711E+02 0.158E+01 0.906E+01 0.876E+01 0.112E-03 -.136E-03 -.639E-04 -.188E+03 -.707E+02 0.112E+03 0.204E+03 0.775E+02 -.121E+03 -.165E+02 -.661E+01 0.999E+01 0.121E-03 0.174E-03 -.168E-03 0.990E+02 0.629E+02 -.215E+03 -.102E+03 -.702E+02 0.239E+03 0.260E+01 0.736E+01 -.245E+02 -.250E-03 -.121E-04 0.231E-03 0.125E+03 -.119E+03 0.801E+02 -.141E+03 0.117E+03 -.957E+02 0.152E+02 0.230E+01 0.155E+02 0.927E-05 0.216E-03 -.128E-04 0.102E+03 0.151E+03 -.128E+02 -.104E+03 -.154E+03 0.126E+02 0.237E+01 0.275E+01 0.612E-01 -.324E-03 0.109E-03 0.426E-03 -.166E+03 0.936E+02 0.351E+02 0.169E+03 -.956E+02 -.353E+02 -.285E+01 0.177E+01 0.229E+00 0.280E-03 -.114E-03 -.403E-04 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5.79243 0.057082 -0.179492 -0.098726 6.16540 3.04072 4.51323 -0.104836 -0.161288 0.034999 2.90734 5.10290 6.55239 0.005667 -0.093066 0.015800 4.95411 5.90933 4.37404 0.089709 0.064280 0.029628 3.44940 1.00219 6.62678 -0.047067 0.022799 0.019734 2.22052 2.13033 4.79049 0.019084 -0.020211 0.091999 6.64649 2.36583 3.28049 -0.034825 -0.001434 -0.019360 7.12732 2.82492 5.63545 -0.032290 0.127625 -0.036952 1.47712 5.48778 6.57052 -0.078112 0.020714 -0.037639 3.68759 5.84189 7.57257 0.049804 0.005801 0.158915 3.47386 9.01808 4.96405 -0.015371 -0.048018 0.006731 4.60249 6.47899 3.04720 0.085345 -0.065363 -0.010857 5.61058 6.91352 5.26209 0.008089 -0.048161 -0.054601 3.17186 8.42392 5.31197 -0.006667 0.036656 -0.038002 ----------------------------------------------------------------------------------- total drift: -0.012590 0.017294 -0.001177 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2626122822 eV energy without entropy= -91.2790266131 energy(sigma->0) = -91.26808373 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.232 2.983 0.004 4.219 2 1.236 2.970 0.005 4.212 3 1.242 2.959 0.006 4.206 4 1.239 2.967 0.005 4.211 5 0.673 0.954 0.304 1.930 6 0.671 0.954 0.308 1.933 7 0.677 0.963 0.302 1.942 8 0.673 0.951 0.300 1.924 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.154 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.17 15.71 1.23 26.12 total amount of memory used by VASP MPI-rank0 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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): 159.776 User time (sec): 158.541 System time (sec): 1.236 Elapsed time (sec): 160.016 Maximum memory used (kb): 891352. Average memory used (kb): N/A Minor page faults: 154991 Major page faults: 0 Voluntary context switches: 4418